[Wien] Occupying high energy states without FERMI error
Dear Professor Blaha and Wien users, I am interested in states in conduction bands, but I am not interested to get a Fermi energy (and I have no Fermi error in the ground state run). I occupy some conduction states (removing some from valence bands) with some electrons by changing the weight files. If I use the Tetrahedral method, this leads to Fermi error in fermi.F at SOS. (TEMPS option in case.in2 is not ideal for my case). So I calculate the electron difference between NOS(1) and RNTOT in the NOS subroutine, and put this difference into case.inm as a background charge. Wien2k runs without an Fermi error message, but I wonder (1) whether this is a sound approach. (2) whether there is any other better method, besides creating a core hole in case.inc file. (3) whether this method can be used to treat photoemission, where electrons are knocked out of the system. Any comments and suggestions are welcome. If you need more information, I will be happy to provide. Thank you very much for your help and attention! Best wishes, Guoping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] FERMI - Error
Dear wien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error the file uplapw2.error contains : Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -0.91514 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.00392 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.0 'FERMI' - ADD 56.0 'FERMI' - SOS 0.......1140.1020.0001.116 'FERMI' - NOS ** any help PLZ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] FERMI ERROR
Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0 llmax,ipr,kpot -12. 3.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times 2 1 2number of atoms for which SO is switch off; atoms Then the following: LAPW0 END LAPW1 END LAPWSO END FERMI - Error > stop error When RLO is added, the job runs without any hitch. Please, I need your kind assistance to overcome this challenge. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] query for -hf with lapw2 for properties
Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0?Without -hf I got optical and DOSs without any error but when I use -hf with lapw2 I am getting an error: LAPW1 END LAPW1 END LAPW1 END FERMI - Error LEGAL END TETRA LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END JOINT DOS END However, properties respective files are generated. Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 k-points in fbz file. I did not increase the k-mesh for band structure and optical properties as it takes much time (it is reported in the mailing list by someone that their calculations are taking a week to finish). Thanks for any suggestions! regards Chin S. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Calculate DOS after bandstructure
Dear WIEN2k authors users, Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is given that we have to recalculate case.vector file using tetrahedral k-mesh to calculate DOS after bandstructure. Hence, it is requested to explain how to do the above step. Thanking you, Yours sincerely, Saurabh Samant ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fermi - Error in Band structure calculation
Thank you very much for pointing out the mistake. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: 25 September 2009 09:19 To: A Mailing list for WIEN2k users Subject: Re: [Wien] Fermi - Error in Band structure calculation You missed a step, see below: Fhokrul Islam schrieb: Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit interaction but for spin-orbit it gives me the following error: running LAPW2 in parallel mode calculating QTL's from parallel vectors Fermi - Error The dnlapw2.error file reads: 'LAPW2' can't open unit: 30 LAPW2' - filename: Mn110.energysodn_9 I have used the following steps to calculate the band structure as instructed in the user manual: (the calculation was done using 8 processors) 1. Minimized the energy with spin-orbit interaction using runsp_lapw -p -i 200 -ec 0.1 -cc 0.001 -it0 -so 2. Calculated eigen values using band_klist for fcc crystal (111 k-points) using lapw1 -c -p -band -so -up lapw1 -c -p -band -so -dn lapw1 does NOT take a switch -so (see x lapw1 -h for possible options) after step 2 you need: x lapwso -up -p -c 3. Calculated partial charges for band character plotting using lapw2 -c -p -band -qtl -so -up lapw2 -c -p -band -qtl -so -dn I have used the same steps to calculate band structure without -so and that worked fine, so I am not sure why I am getting the error message when I am using so. I would like to mention that the density of states calculation with spin-orbit works fine. Looking at the error message it occurred to me that for some reason lapw2 is looking for a file case.energysodn_9, even though I have submitted job in 8 processors. I would appreciate if anyone can tell me how to fix this problem Thanks, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] about 4f electron
Dear Peter: I want to learn how to calculate 4f electron, I do it as FAQ showed: Open core treatment of 4f(5f) electron? but there is something error after I modified the case.inc case.in1 case.in2: first, it shows SELECT error, so I using small mixer parameter; but it shows Fermi error now, and then shows L2main - QTL-B error? how can I do it? and which is the better way to calculate 4f electron? * Pengfei GUAN International Frontier Center for Advanced Materials Institute for Materials Research Tohoku University 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan Tel: +81-22-215-2139 Fax: +81-22-215-2194 Email: pf.guan at imr.tohoku.ac.jp *
[Wien] (no subject)
Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Occupying high energy states without FERMI error
Hi, It is not quite clear to me what you acutally want to do. When you do photoemission, why do you want to occupy conduction band states ? Core hole calculations are for core-photoemission the proper choice. For valence photoemission we usually neglect the hole in the valence bands - although this can be a crude approximation for more localized states. In optical spectroscopy one would do what you describe: transfer a valence electron into the conduction band. The best approach would be to use the Bethe-Salpeter approach (the BSE code is available on request for WIEN2k - see unsupported software). This treats excitonic effects quite accurately, but is also quite demanding (needs a large computer cluster). If I understand your approach correctly, you reduced the number of valence electrons and put the missing charge as background ?? In this way you excite only electrons at the VBM !!! How many electrons would you remove ? If you remove 1 electron, you remove it in every unit cell of your infinite crystal !! This is not what happens in experiment. You could create a supercell (eg. 2x2x2) and excite 1 e, but again, usually this is "delocalized" and you will remove 1/8 of an electron in each cell of the whole crystal. PS: "Technically" it should still be possible to use a "2-window" calculation (previously used for semicore states) in WIEN2k. You can run lapw2 two (3) times, once with NE-1 electrons and once with NE+1 electrons and set an appropriate EMIN in lapw2 (x lapw2 -sc -emin xxx), where xxx could be EF of the ground state). Mixer will then add the clmval and clmsc files together. But you always have the problem: you do this for the whole crystal). Am 15.09.2020 um 22:26 schrieb Guoping Zhang: Dear Professor Blaha and Wien users, I am interested in states in conduction bands, but I am not interested to get a Fermi energy (and I have no Fermi error in the ground state run). I occupy some conduction states (removing some from valence bands) with some electrons by changing the weight files. If I use the Tetrahedral method, this leads to Fermi error in fermi.F at SOS. (TEMPS option in case.in2 is not ideal for my case). So I calculate the electron difference between NOS(1) and RNTOT in the NOS subroutine, and put this difference into case.inm as a background charge. Wien2k runs without an Fermi error message, but I wonder (1) whether this is a sound approach. (2) whether there is any other better method, besides creating a core hole in case.inc file. (3) whether this method can be used to treat photoemission, where electrons are knocked out of the system. Any comments and suggestions are welcome. If you need more information, I will be happy to provide. Thank you very much for your help and attention! Best wishes, Guoping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fermi - Error in Band structure calculation
Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit interaction but for spin-orbit it gives me the following error: running LAPW2 in parallel mode calculating QTL's from parallel vectors Fermi - Error The dnlapw2.error file reads: 'LAPW2' can't open unit: 30 LAPW2' - filename: Mn110.energysodn_9 I have used the following steps to calculate the band structure as instructed in the user manual: (the calculation was done using 8 processors) 1. Minimized the energy with spin-orbit interaction using runsp_lapw -p -i 200 -ec 0.1 -cc 0.001 -it0 -so 2. Calculated eigen values using band_klist for fcc crystal (111 k-points) using lapw1 -c -p -band -so -up lapw1 -c -p -band -so -dn 3. Calculated partial charges for band character plotting using lapw2 -c -p -band -qtl -so -up lapw2 -c -p -band -qtl -so -dn I have used the same steps to calculate band structure without -so and that worked fine, so I am not sure why I am getting the error message when I am using so. I would like to mention that the density of states calculation with spin-orbit works fine. Looking at the error message it occurred to me that for some reason lapw2 is looking for a file case.energysodn_9, even though I have submitted job in 8 processors. I would appreciate if anyone can tell me how to fix this problem Thanks, Fhokrul
[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
Dear Dr.Blaha, Thanks for the reply. The error which I had posted was with EMAX of 2.50. Suddhasattwa -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, March 04, 2010 12:09 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error If your fermi energy is really that high, you may have to increase EMAX in case.in1 (last line), otherwise you do not have enough eigenvalues to fill in all your electrons. Ghosh SUDDHASATTWA schrieb: Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3^rd cycle. The lapw2.error file showed the following 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD 4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] FERMI - Error
Is this a cubic structure or not ??? with cubic symmetry c/a optimization is not allowed without breaking the symmetry. Otherwise: k-mesh ? Fermi method ? starting density (restart form dstart) ? Am 18.06.2013 16:09, schrieb mouhamed mahdi: Dearwien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error the file uplapw2.error contains : Error in LAPW2 'FERMI' -EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP INEFI 'FERMI' - ENERGY OF LOWER BOUND : -0.91514 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.00392 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.0 'FERMI' - ADD 56.0 'FERMI' - SOS 0.......1140.1020.0001.116 'FERMI' - NOS ** any helpPLZ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fermi + Syntax error
There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] FERMI ERROR
You have to remove the line: 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote: Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0 llmax,ipr,kpot -12. 3.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times 2 1 2number of atoms for which SO is switch off; atoms Then the following: LAPW0 END LAPW1 END LAPWSO END FERMI - Error stop error When RLO is added, the job runs without any hitch. Please, I need your kind assistance to overcome this challenge. Chukwuemeka Okoye /-- Chukwuemeka M I *Okoye* / /Department of Physics and Astronomy, / /University of Nigeria, / /Nsukka, Enugu State, / /Nigeria/ Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] problem with MPI parallization of LAWP1: FERMI - Error
Your .machines file seems okay. The error indicates that LAPW1 failed. Other than that, the error message doesn't look much more helpful. I'm guessing that is from the standard output/error file for the job. What about the case.dayfile, *.error files, or hidden dot files [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html ], any additional error messages in them that would help indicate further why it failed? You can search the mailing list archive [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html ] for the "orte_base_help_aggregate" or other keywords. For example, perhaps lapw1_mpi was compiled with the wrong blacs library: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07254.html On 10/11/2017 2:27 AM, saqib wrote: Dear WIEN2K users, I am currently trying to run a calculation for large organic molecule on WIEN 14.2. Due to nature of my system, K-point parallization is useless so I have to use MPI parallization. I am using following .machines file to run on node 'fermi' with 4 cores: lapw0:fermi:4 1:fermi:4 granularity:1 extrafine:1 While lapw0 runs without any problem, LAPW1/LAPW2 crashes with following message: . . [fermi:119828] 3 more processes have sent help message help-mpi-api.txt / mpi-abort [fermi:119828] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages mptest.scf1_1: No such file or directory. grep: *scf1*: No such file or directory FERMI - Error cp: cannot stat `.in.tmp': No such file or directory The same calculation runs without any problem for a single core. I will really appreciate if someone can help me resolve this issue. with best regards Saqib Javaid UNIST, Korea. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] query for -hf with lapw2 for properties
Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu <chinsa...@yahoo.in> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] query for -hf with lapw2 for properties Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0? Without -hf I got optical and DOSs without any error but when I use -hf with lapw2 I am getting an error: LAPW1 END LAPW1 END LAPW1 END FERMI - Error LEGAL END TETRA LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END JOINT DOS END However, properties respective files are generated. Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 k-points in fbz file. I did not increase the k-mesh for band structure and optical properties as it takes much time (it is reported in the mailing list by someone that their calculations are taking a week to finish). Thanks for any suggestions! regards Chin S. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] about 4f electron
I want to learn how to calculate 4f electron, I do it as FAQ showed: Open core treatment of 4f(5f) electron?? but there is something error after I modified the case.inc case.in1 case.in2: first, it shows SELECT error, so I using small mixer parameter; but it shows Fermi error now, and then shows L2main - QTL-B error? how can I do it? and which is the better way to calculate 4f electron? The open core method is obsolete. Consider LDA+U or hybrid functionals instead. See for instance: Torumba et al., PRB 77, 155101 (2008), http://link.aps.org/abstract/PRB/v77/e085123 Tran et al., PRB 77, 85123 (2008), http://link.aps.org/abstract/PRB/v77/e155101 Torumba et al., PRB *74*, 014409 (2006), http://link.aps.org/abstract/PRB/v74/e014409 Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3rd cycle. The lapw2.error file showed the following 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100304/a66fdc56/attachment.htm
[Wien] Problem with running scf calculation
Dear Wien2k users and experts, We run the scf calculation for simple azide using Wien2k_11 version. It stops with the following error after one iteration. we changed the energy range (Emin/Emax) in case.in1, still it remains same. can some one help me to rectify this proplem. hup: Command not found. LAPW0 END LAPW1 END FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error *lapw2.error* contains the following information Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -11.99738 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 4.87510 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 22.0 'FERMI' - ADD 22.0 'FERMI' - SOS 0.........2290.063 'FERMI' - NOS ** Thank you very much in advance Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2029/6728c14c/attachment.htm
[Wien] plz help required
Dear wien 2k users , i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error. running LAPW2 in parallel mode calculating QTL's from parallel vectors FERMI - Error 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error when i saw error files in lapw2.error file, this error message is printed there ?Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: GBG-2.energyso_1 i don't know how to solve this and why this error occurred. Please guide me how to solve this. i will be very grateful to you. Best Regards Arqum Hashmi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120409/69e45add/attachment.htm
[Wien] Fw: plz help required
Dear wien 2k users , i am doing non spin polarized calculation and i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error. running LAPW2 in parallel mode calculating QTL's from parallel vectors FERMI - Error 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error when i saw error files in lapw2.error file, this error message is printed there ?Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: GBG-2.energyso_1 i don't know how to solve this and why this error occurred. Please guide me how to solve this. i will be very grateful to you. Best Regards Arqum Hashmi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120409/1b3564bf/attachment.htm
[Wien] Fermi + Syntax error
Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] DOS-SO
Most likely, you need to do the x lapw1 [-up | -dn] steps shown in w2web before running x lapw2 -qtl [-up | -dn] -so [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09896.html ]. On 10/26/2014 5:18 PM, Mohammed Abujafar wrote: Dear WIEN2k Users, I have calculated the band structure electron charge density with spin orbit coupling(SOC) for ScN compound in RS structure without errors.When I calculate the DOS with SOC, I got the following: FERMI - Error 0.045u 0.002s 0:00.04 100.0%0+0k 0+40io 0pf+0w How can I fix it ? Thanks a lot for your help. Mohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to fix this error?
Hello again When trying to execute a simple example, I found that the problem is at the level of execution of LAPW2 program: regabdou@algerien1970-Dell:~/WIEN2k/TiC-sp$ runsp_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP FERMI - Error and the error message in file uplapw2.error is: 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -2.91477 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 16.72392 'FERMI' - ENERGY OF UPPER BOUND : -2.91477 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 16.72405 'FERMI' - ADD 4.17600 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Would help to fix this error -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] (no subject)
Search the archive: http://www.mail-archive.com/search?q=%22FERMI+-+Error%22l=wien@zeus.theochem.tuwien.ac.at On 3/8/2015 1:53 AM, Qasim Mahmood wrote: Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error */ Mr.Qasim Mahmood /* */Ph.D Schollar, PU,Lahore,Pakistan/* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] SOC DOS Error
Dear all, While doing *DOS* calculation in *spin-orbit coupling *case, I encounter with an error with message running LAPW2 in parallel mode *calculating QTL's from parallel vectors* *FERMI - Error* 0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w I ran all the command prompt systematically but for *x lapw2 -p -up -so -qtl * case I am face the above error. Is there any mistake that I am making or am I missing something ? Kindly give me some suggestion . Thanking you in advance ! Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Reseach Bhopal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SOC DOS Error
Did you run the lapw1 steps before that [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html ]? On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote: Dear all, While doing *DOS* calculation in *spin-orbit coupling *case, I encounter with an error with message running LAPW2 in parallel mode *calculating QTL's from parallel vectors* *FERMI - Error* 0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w I ran all the command prompt systematically but for *x lapw2 -p -up -so -qtl * case I am face the above error. Is there any mistake that I am making or am I missing something ? Kindly give me some suggestion . Thanking you in advance ! Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Reseach Bhopal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in WIENNCM running in parallel mode
Dear Wien2k/Wienncm users and developers, I am learning to use wienncm to run some noncollinear-magnetism calculations. I have compiled the code without any error report, and the code runs well in serial mode. But if I run the same calculation in parallel mode, the calculation is always aborted at the lapw2 step, and I got the following error: FERMI - Error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory The following is the .machine file: granularity:1 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 I would appreciate your help. Best, Jianpeng ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] query for -hf with lapw2 for properties
Dear Sir, It is Wien2k_17.1.doss files are empty and optical files are written! log file is: Fri Feb 16 19:19:05 IST 2018> (x) lapw lapw1 -p Fri Feb 16 19:20:59 IST 2018> (x) lapw lapw2 -qtl -p -hf Fri Feb 16 19:21:01 IST 2018> (x) lapw tetra -p Fri Feb 16 19:21:02 IST 2018> (x) lapw1 -p Fri Feb 16 19:22:55 IST 2018> (x) lapw2 -p -fermi -hf Fri Feb 16 19:22:58 IST 2018> (x) lapw optic -p Fri Feb 16 19:24:30 IST 2018> (x) lapw joint -p Fri Feb 16 19:24:38 IST 2018> (x) lapw kram -p below is a detailed error from job.err file (from job.out, I see "tetra tetra.def failed" error only): LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error forrtl: severe (24): end-of-file during read, unit 4, file /home/chin/wien_data/must/test.qtl Image PC Routine Line Source tetra 004956AE Unknown Unknown Unknown tetra 00494146 Unknown Unknown Unknown tetra 00453492 Unknown Unknown Unknown tetra 00416E8C Unknown Unknown Unknown tetra 004163AC Unknown Unknown Unknown tetra 00432814 Unknown Unknown Unknown tetra 00405819 MAIN__ 219 tetra.f tetra 0040320C Unknown Unknown Unknown libc.so.6 003FF541ECDD Unknown Unknown Unknown tetra 00403109 Unknown Unknown Unknown LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END JOINT DOS END On Friday 16 February 2018, 7:15:00 PM IST, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> wrote: Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: >Date: Fri, 16 Feb 2018 14:31:16 >From: chin Sabsu <chinsa...@yahoo.in> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> >Subject: [Wien] query for -hf with lapw2 for properties > >Dear Wien2k Tran Sir and others, > >Do we need to put -hf switch with "x lapw2" when calculating the optical and >doss properties from YS-PBE0? >Without -hf I got optical and DOSs without any error but when I use -hf with >lapw2 I am getting an error: > > LAPW1 END > LAPW1 END > LAPW1 END >FERMI - Error > LEGAL END TETRA > LAPW1 END > LAPW1 END > LAPW1 END >FERMI - Error > OPTIC END > OPTIC END > OPTIC END >JOINT DOS END > >However, properties respective files are generated. > >Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more >than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 >k-points in fbz file. I did not increase the k-mesh for band structure and >optical properties as it takes much time (it is reported in the mailing list >by someone that their calculations are taking a week to finish). > >Thanks for any suggestions! > >regards > >Chin S. > > > > > > > > > >___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] qtl printed output issue
Dear All, When running "x qtl" I am getting an error message printed in Wien 23.1 edition, see below. I tested this in couple of different test cases, with and without FM and SOC, always the same error. It seems this error message does not affect anything. The case.qtl file is created, and I can use "spaghetti" and "plot bandstructure" to plot the "fat bands" in w2web and everything looks fine. Can I ignore the error? bash-5.1$ x qtl -up -so FERMI - Error 0.015u 0.003s 0:00.01 100.0%0+0k 0+552io 0pf+0w QTL END 28.708u 0.507s 0:08.70 335.6% 0+0k 0+53792io 13pf+0w Best, Lukasz ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fermi - Error in Band structure calculation
You missed a step, see below: Fhokrul Islam schrieb: Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit interaction but for spin-orbit it gives me the following error: running LAPW2 in parallel mode calculating QTL's from parallel vectors Fermi - Error The dnlapw2.error file reads: 'LAPW2' can't open unit: 30 LAPW2' - filename: Mn110.energysodn_9 I have used the following steps to calculate the band structure as instructed in the user manual: (the calculation was done using 8 processors) 1. Minimized the energy with spin-orbit interaction using runsp_lapw -p -i 200 -ec 0.1 -cc 0.001 -it0 -so 2. Calculated eigen values using band_klist for fcc crystal (111 k-points) using lapw1 -c -p -band -so -up lapw1 -c -p -band -so -dn lapw1 does NOT take a switch -so (see x lapw1 -h for possible options) after step 2 you need: x lapwso -up -p -c 3. Calculated partial charges for band character plotting using lapw2 -c -p -band -qtl -so -up lapw2 -c -p -band -qtl -so -dn I have used the same steps to calculate band structure without -so and that worked fine, so I am not sure why I am getting the error message when I am using so. I would like to mention that the density of states calculation with spin-orbit works fine. Looking at the error message it occurred to me that for some reason lapw2 is looking for a file case.energysodn_9, even though I have submitted job in 8 processors. I would appreciate if anyone can tell me how to fix this problem Thanks, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
Dear Dr.Blaha, I had chosen the option in1 switch, the following error came 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, March 04, 2010 12:09 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error If your fermi energy is really that high, you may have to increase EMAX in case.in1 (last line), otherwise you do not have enough eigenvalues to fill in all your electrons. Ghosh SUDDHASATTWA schrieb: Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3^rd cycle. The lapw2.error file showed the following 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD 4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Fermi + Syntax error
Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/ wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] FERMI ERROR
Dear Prof. Blaha, Thanks for your quick response. The job is running ok now. I would however like to know the relationship(if any) between removal of RLO and SO calculation. Specifically, has the removal of RLO any effect on SO calculation? Best regards Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Tue, May 2, 2017 at 9:37 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > You have to remove the line: > 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX > > On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote: > >> Dear Wien Users, >> I am running a spin -orbit calculation in which I removed RLO as shown >> in case.inso below: >> WFFIL >> 4 1 0 llmax,ipr,kpot >> -12. 3.5 emin,emax (output energy window) >>0. 0. 1. direction of magnetization (lattice vectors) >> 0 number of atoms for which RLO is added >> 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times >> 2 1 2number of atoms for which SO is switch >> off; atoms >> Then the following: >> >> LAPW0 END >> LAPW1 END >> LAPWSO END >> FERMI - Error >> >> stop error >>> >> When RLO is added, the job runs without any hitch. >> Please, I need your kind assistance to overcome this challenge. >> >> Chukwuemeka Okoye >> >> /-- >> Chukwuemeka M I *Okoye* >> / >> /Department of Physics and Astronomy, >> / >> /University of Nigeria, >> / >> /Nsukka, Enugu State, >> / >> /Nigeria/ >> Telephone: +234 7038766990 >> E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -- > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] query for -hf with lapw2 for properties
This is a little bit more complicated if the DOS is calculated with a k-mesh that is not the same as the one used during the scf calculation. After completion (and save_lapw) of the scf calculation, you need to follow the steps explained in section "Starting a calculation from another k-mesh" on page 54 of the user's guide (use the option "-i 1"). After that you can execute x lapw2 -hf -qtl -p x tetra -hf etc. I guess that you changed the k-mesh for the DOS, and the problem of your procedure is that "x hf" was not executed in order to generate case.vectorhf for the new k-mesh. FT On Friday 2018-02-16 14:31, chin Sabsu wrote: Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu <chinsa...@yahoo.in> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] query for -hf with lapw2 for properties Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0? Without -hf I got optical and DOSs without any error but when I use -hf with lapw2 I am getting an error: LAPW1 END LAPW1 END LAPW1 END FERMI - Error LEGAL END TETRA LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END JOINT DOS END However, properties respective files are generated. Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 k-points in fbz file. I did not increase the k-mesh for band structure and optical properties as it takes much time (it is reported in the mailing list by someone that their calculations are taking a week to finish). Thanks for any suggestions! regards Chin S. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Occupying high energy states without FERMI error
Dear Prof. Blaha, Thank you very much for your reply! This is very helpful. Let me focus on my current approach, without considering PE or BSE, so I can better explain what I am doing. 1. I create an excited state distribution (single particle picture) by removing some electrons from valence bands to conduction bands, just like TDDFT calculation. This is fed into lapw2.F to overwrite weigh. For instance, around "FERMI level", my weight file looks like this. Energy K-weight x occupuation -7.006876394079 0.13707228701714D-02 -7.005370729925 0.13708743753079D-02 -7.005042197147 0.13709258712878D-02 -6.955685793309 0.13706667569952D-02 -6.954117252455 0.13704002422584D-02 -6.954115357204 0.13698089586212D-02 -5.936189328670 0.13710737741162D-02 -5.707575434173 0.13678085576708D-02 -4.187063164686 0.13624145475869D-02 -4.185285376071 0.13627677058236D-02 ... 0.561216622892 0.13159990040964D-02 0.571698115465 0.12841250626557D-02 0.572675622534 0.12920402275963D-02 0.581408911740 0.12929368390139D-02 0.587122479196 0.12638067890570D-02 <---Nominal "Fermi level" 0.624650919328 0.11575060746309D-03 0.629635584357 0.58852070187352D-04 0.635765764218 0.76069983586581D-04 0.664550772055 0.79231428253519D-04 0.667904320058 0.41660338621999D-04 0.702333139421 0.95709602531662D-04 ... 2.200294635520 0.25778331730391D-04 2.214731483047 0.47148654345984D-04 2.277512135430 0.18778395329644D-03 2.281816619070 0.18308654544186D-03 2. I carry out a self-consistent calculation with the above fixed weight but with a lower charge convergence criterion -cc, with two choices. (a) If I directly run with case.inm (first line), MSR1 0.000 YES Wien gives FERMI ERROR, since it finds few electrons than RNTOT. (b) However, if I put the difference between NOS(1) and RNTOT into case.inm like, MSR1 0.600 YES WIEN runs without FERMI ERROR. So my questions are, (1) How does LAPW2 include the background charge from case.inm which is supposed to be used in the mixing? (2) is my approach (b) meaningful? Thank you so much for your help in advance! Best wishes, Guoping On Thu, Sep 17, 2020 at 6:52 AM Peter Blaha wrote: > Hi, > > It is not quite clear to me what you acutally want to do. > > When you do photoemission, why do you want to occupy conduction band > states ? > > Core hole calculations are for core-photoemission the proper choice. > For valence photoemission we usually neglect the hole in the valence > bands - although this can be a crude approximation for more localized > states. > > In optical spectroscopy one would do what you describe: transfer a > valence electron into the conduction band. > The best approach would be to use the Bethe-Salpeter approach (the BSE > code is available on request for WIEN2k - see unsupported software). > This treats excitonic effects quite accurately, but is also quite > demanding (needs a large computer cluster). > > If I understand your approach correctly, you reduced the number of > valence electrons and put the missing charge as background ?? > In this way you excite only electrons at the VBM !!! > How many electrons would you remove ? If you remove 1 electron, you > remove it in every unit cell of your infinite crystal !! This is not > what happens in experiment. > You could create a supercell (eg. 2x2x2) and excite 1 e, but again, > usually this is "delocalized" and you will remove 1/8 of an electron in > each cell of the whole crystal. > > PS: "Technically" it should still be possible to use a "2-window" > calculation (previously used for semicore states) in WIEN2k. You can run > lapw2 two (3) times, once with NE-1 electrons and once with NE+1 > electrons and set an appropriate EMIN in lapw2 (x lapw2 -sc -emin xxx), > where xxx could be EF of the ground state). Mixer will then add the > clmval and clmsc files together. But you always have the problem: you do > this for the whole crystal). > > Am 15.09.2020 um 22:26 schrieb Guoping Zhang: > > Dear Professor Blaha and Wien users, > > > > I am interested in states in conduction bands, but I am not interested > > to get a Fermi energy (and I have no Fermi error in the ground state > run). > > I occupy some conduction states (removing some from valence bands) with > > some electrons by changing the weight files. If I use the Tetrahedral > > method, this leads to Fermi error in fermi.F at SOS. (TEMPS option in > > case.in2 is not ideal for my case). So I calculate the electron > > difference between NOS(1) and RNTOT in the NOS subroutine, and put this > > difference into case.inm as a background charge. Wien2k runs without > > an Fermi error message, but I wonder > > (1) whethe
Re: [Wien] Fermi + Syntax error
Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] System configuration
After following the references now getting the following error
> stop error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory.
[1] + Done ( ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f
.lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >>
.time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " )
[2] - Done ( ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f
.lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >>
.time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " )
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
LAPW0 END
LAPW0 END
On Thu, May 30, 2019 at 10:22 AM Gavin Abo wrote:
> Refer to [1,2], you may need to install the operating system's ssh-askpass
> package or setup passwordless login with ssh-keygen [3] and ssh-copy-id [4].
>
> [1]
> https://stackoverflow.com/questions/10050556/setting-up-ssh-for-jenkins-to-use-at-runtime
> [2]
> https://askubuntu.com/questions/45679/ssh-connection-problem-with-host-key-verification-failed-error
> [3]
> https://www.tecmint.com/ssh-passwordless-login-using-ssh-keygen-in-5-easy-steps/
> [4] https://www.ssh.com/ssh/copy-id
>
> On 5/29/2019 9:52 PM, Indranil mal wrote:
>
> compiled fftw with intel mpi and successfully compiled without any error.
> After running a job in parallel scf GOT THE FOLLOWING ERROR
>
> grep: *scf1*: No such file or directory
> cp: cannot stat '.in.tmp': No such file or directory
> FERMI - Error
> grep: *scf1*: No such file or directory
> InBi.scf1_1: No such file or directory.
> [1] + Done ( ( $remote $machine[$p] "cd $PWD;$t
> $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f
> .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >>
> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " )
> Host key verification failed.
> ssh_askpass: exec(/usr/bin/ssh-askpass): No such file or directory
> [1] + Done ( ( $remote $machine[$p] "cd $PWD;$t
> $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f
> .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
> bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >>
> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " )
> Host key verification failed.
> ssh_askpass: exec(/usr/bin/ssh-askpass): No such file or directory
> LAPW0 END
> LAPW0 END
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
If your fermi energy is really that high, you may have to increase EMAX in case.in1 (last line), otherwise you do not have enough eigenvalues to fill in all your electrons. Ghosh SUDDHASATTWA schrieb: Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3^rd cycle. The lapw2.error file showed the following ?FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD 4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] error in lapw2 - parallel
Hello Dear This is the output in terminal after lapw2 raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed raja at ubuntu://home/raja/work/Cu$ ls -x There is no scf1 and output1 files after running lapw1 Regards Raja On Fri, Mar 22, 2013 at 2:48 PM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes Lyudmila Dobysheva --**--**-- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA --**--**-- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/ --**--**-- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/1fe20fee/attachment.htm
Re: [Wien] Calculate DOS after bandstructure
Dear Samant, Just using more words to explain what Oliver wrote, you have to run kgen again (and lapw1, lapw2 ...), because the k-points used to plot bandstructure are not the tetrahedral mesh required by DOS calculations. All the best, Luis 2013/12/13 Oliver Albertini o...@georgetown.edu Hi, kgen gives a list of k points on a tetrahedral mesh. lapw1 generates the case.vector files. Sincerely, Oliver Albertini On Fri, Dec 13, 2013 at 5:02 AM, saurabh samant saurabhsama...@gmail.comwrote: Dear WIEN2k authors users, Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is given that we have to recalculate case.vector file using tetrahedral k-mesh to calculate DOS after bandstructure. Hence, it is requested to explain how to do the above step. Thanking you, Yours sincerely, Saurabh Samant ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in job submission
Dear users, I am trying to run WIEN2k in a bash environment. My job script is shown below. #!/bin/bash -f #SBATCH -J test1 #SBATCH -o test1.o%j #SBATCH -N 2 #SBATCH -n 16 #SBATCH -p normal #SBATCH -t 2:00:00 rm -fr .machines scontrol show hostnames $SLURM_JOB_NODELIST | sort -u machh sed -e '1,$s/^/1:/' machh .machines echo 'granularity:1' .machines echo 'extrafine:1' .machines mkdir /scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID export dir=/scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID export SCRATCH=/scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID runsp_lapw -ec 0.1 -cc 0.0001 -i 100 -p rm -rf $dir However I always end up with the error below. I tried changing environment from bash to csh upon login but the problem still persists. The .machines file looks fine. LAPW0 END bash: lapw1: command not found bash: fixerror_lapw: command not found Warning: Permanently added 'c559-803,129.114.91.5' (RSA) to the list of known hosts.^M bash: lapw1: command not found bash: fixerror_lapw: command not found bulk.scf1up_1: No such file or directory. Illegal division by zero at /work/WIEN2k_12/bashtime2csh.pl_lapw line 42. bash: lapw1: command not found bash: fixerror_lapw: command not found bulk.scf1dn_1: No such file or directory. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory stop error Thank you. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] uplapw2.error
Check case.scf1up/dn. Does it look normal ? What are the largest eigenvalues (below 1.0 ??) and how many eigenvalues do you have. Compare this with NE in case.in2. Maybe you have to increase Emax in the last line of case.in1 On 11/27/2014 03:36 PM, Mohammed Abujafar wrote: Dear WIEN2k users, I am doing mBJ calculations for spinpolarized system.I got the following error after 12 cycles in the last step(runsp_lapw -i 160): in cycle 12ETEST: .01090522 CTEST: .0915287 LAPW0 END LAPW0 END LAPW1 END LAPW1 END FERMI - Error stop error After searching in the error message, I found the following: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 24.35237 'FERMI' - ENERGY OF UPPER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 24.35412 'FERMI' - ADD 23.64000 'FERMI' - SOS 0..........000 'FERMI' - NOS ** How can I remove this error?Thanks a lot in advance. With best regards Mohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SOC DOS Error
First of all thank you very much sir for replying me . I have run lapw1 -up -p and lapw1 -dn -p before entering into the lapw2 as you per your suggestion in archive. Still I am facing the same problem . But I would like to let you know that I have run x *lapw1 -up -p *and x* lapw1 -dn -p *through job script first then enter into the lapw2 . Kindly help me sir. Kind regards Paresh On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > Did you run the lapw1 steps before that [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html > ]? > > > On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote: > > Dear all, > While doing *DOS* calculation in *spin-orbit coupling *case, I encounter > with an error with message > running LAPW2 in parallel mode > *calculating QTL's from parallel vectors* > *FERMI - Error* > 0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w > > I ran all the command prompt systematically but for > > *x lapw2 -p -up -so -qtl * case I am face the above error. > > > Is there any mistake that I am making or am I missing something ? Kindly > give me some suggestion . > > Thanking you in advance ! > > Kind Regards > Paresh Chandra Rout > Research Scholar > Indian Institute of Science Education and Reseach Bhopal > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in WIEN2k 14 MPI Jobs
Hello, My WIEN2k 14 serial jobs run fine but my MPI jobs always crash in the first SCF cycle. I get the following message in the log file: LAPW0 END PuO2_bulk.scf1up_1: No such file or directory. grep: *scf1up*: No such file or directory PuO2_bulk.scf1dn_1: No such file or directory. grep: *scf1dn*: No such file or directory FERMI - Error cp: cannot stat `.in.tmp': No such file or directory > stop error Please note that the code compiled correctly; the details of the OPTIONS file are shown below. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FFTW_OPT:-DFFTW3 -I/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/libmkl_lapack95_lp64.a -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/ -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) current:MPIRUN:/opt/apps/tacc/bin/mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Any help would be much appreciated. Thanks, Valerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in WIENNCM running in parallel mode
You might try checking the lapw2.error file. Does it show a problem with the case.energy_1 file like in the post at: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html If you have that same error, it might be that lapw1 failed in generating the case.energy_1. There are other files you may need to look for error messages in as mentioned before in the mailing list archive [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html ]. On 9/7/2017 5:32 PM, Jianpeng Liu wrote: Dear Wien2k/Wienncm users and developers, I am learning to use wienncm to run some noncollinear-magnetism calculations. I have compiled the code without any error report, and the code runs well in serial mode. But if I run the same calculation in parallel mode, the calculation is always aborted at the lapw2 step, and I got the following error: FERMI - Error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory The following is the .machine file: granularity:1 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 I would appreciate your help. Best, Jianpeng ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] System configuration
Refer to [1,2], you may need to install the operating system's
ssh-askpass package or setup passwordless login with ssh-keygen [3] and
ssh-copy-id [4].
[1]
https://stackoverflow.com/questions/10050556/setting-up-ssh-for-jenkins-to-use-at-runtime
[2]
https://askubuntu.com/questions/45679/ssh-connection-problem-with-host-key-verification-failed-error
[3]
https://www.tecmint.com/ssh-passwordless-login-using-ssh-keygen-in-5-easy-steps/
[4] https://www.ssh.com/ssh/copy-id
On 5/29/2019 9:52 PM, Indranil mal wrote:
compiled fftw with intel mpi and successfully compiled without any error.
After running a job in parallel scf GOT THE FOLLOWING ERROR
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory.
[1] + Done ( ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr" ) Host key verification failed. ssh_askpass:
exec(/usr/bin/ssh-askpass): No such file or directory [1] + Done ( (
$remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >&
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " ) Host key
verification failed. ssh_askpass: exec(/usr/bin/ssh-askpass): No such
file or directory LAPW0 END LAPW0 END
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[Wien] MPI error
Dear Prof. Peter Blaha, Thank you for your guides. You are right. I edited the script and added “source ~/.bashrc, echo 'lapw0:'`hostname`' :'$nproc >> .machines” to it. The crated .machines file is as follows: lapw0:e0150 :4 1:e0150:4 1:e0150:4 granularity:1 extrafine:1 The slurm.out file is: e0150 # .machines bash: lapw0: command not found real0m0.001s user0m0.001s sys 0m0.000s grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory > stop error When I used the following commands: echo $WIENROOT which lapw0 which lapw0_mpi The following paths were printed: /home/users/mollabashi/v19.2 /home/users/mollabashi/v19.2/lapw0 /home/users/mollabashi/v19.2/lapw0_mpi But the error is still exists: bash: lapw0: command not found When I used your script in (faq page), one time the .machines file was generated. But it stopped due to an error. test.scf1_1: No such file or directory. grep: *scf1*: No such file or directory FERMI - Error When I loaded openmpi and ifort as well as icc in the script this error appeared: >SLURM_NTASKS_PER_NODE: Undefined variable. Every time after that the >SLURM_NTASKS_PER_NODE: Undefined variable error happened when I used your scripts without changing it. I have tried several times even in a new directory with no positive effect. >SLURM_NTASKS_PER_NODE: Undefined variable. Sincerely yours, Leila Mollabashi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] ‘lapw2 -so’ hangs
Dear Peter,
I have tried to narrow things down a bit. The subroutine
‘fermi_tetra’ gets stuck in the loop labeled ‘14’. Here is a
code snippet:
498 4 K=K+1
499if(iloop0.ne.0) KPP(ILOOP0)=K
500 !para begin
501 ! testing
502 ! write(*,*)'reading k=',K,itap,ispin,iloop,iloop0
503 !para end
504IF(K.GT.2*NKPT) GOTO 900
505READ(ITAP,5001,END=999) SS,T,ZZ,KNAME,N,NEHELP(K,ispin),WEI
506nmat=MAX(n,nmat)
507
508 !para begin
509NE(K+k1)=NEHELP(K,ispin)
510 !para end
511if(nehelp(k,ispin).gt.nume) GOTO 920
512if(nemax.lt.nehelp(k,ispin)) nemax=nehelp(k,ispin)
513IF(N.GT.MAXWAV) MAXWAV=N
514IF(N.LT.MINWAV) MINWAV=N
515 14 READ(ITAP,*) NUM,E1
516Eb(num,K,ispin)=E1
517if(itap.eq.30.and.(e1.gt.ebmax(num))) ebmax(num)=e1
518if(itap.eq.30.and.e1.lt.ebmin(num)) ebmin(num)=e1
519 ! READ(ITAP) (A(I),I=1,N)
520IF(NUM.EQ.NEHELP(K,ispin)) GOTO 4
521GOTO 14
I put a debug statement
write(0,*) 'Hello ', k,ispin, nehelp(k,ispin), nume
before l. 511. The last few lines of output look either like this:
Hello 2434 2 54 60
Hello 2435 2 54 60
Hello 2436 2 56 60
Hello 2437 2 0 60
Hello 2438 2 0 60
Hello 2439 2 1198992928 60
FERMI - Error
where an error is raised on l. 511, or like this:
Hello 2434 2 54 60
Hello 2435 2 54 60
Hello 2436 2 56 60
Hello 2437 2 0 60
Hello 2438 2 0 60
Hello 2439 2 -820289632 60
where the program goes into the infinite loop instead.
What happens is that the NEHELP array is too small, so the READ on
l. 505 fails and NEHELP(K,ispin) ends up containing uninitialized
data. So I guess the problem stems from the ‘energysodn’ which is too
small, and I need to go look at what is going wrong in lapwso.
But I thought I should share this anyway. In particular, I do not
understand what is going on with the SIGSEGVs the program gets. They
would be caused by NEHELP being too small, but why doesn't the program
die? The Wien2k signal handling is not invoked (since this is not
parallel); I do see a call
rt_sigaction(SIGSEGV, {0x4d2480, [],
SA_RESTORER|SA_RESTART|SA_NODEFER|SA_SIGINFO, 0x2b472c1f5ca0}, NULL, 8) = 0
in the trace, but ifort seems to do this even for the simplest test
program, and that does not prevent it from dying on a SIGSEGV.
Secondly, I thought the READ on l. 515 would raise an error on EOF;
instead it seems to “busy wait” (it never returns but keeps the CPU
usage at 100%).
What is more, I found that the problem interacts in a subtle way with
ifort's (V. 11.1) ‘-ipo’ and ‘-g’ switches. Originally, I had ‘-ipo’
set, resulting in the infinite loop. For debugging, I took that out
and added ‘-g’ instead, which resulted in the behavior described
above.
Turning ‘-ipo’ back on, the debug output looks like this:
Hello 2434 2 54 60
Hello 2435 2 54 60
Hello 2436 2 56 60
Hello 2437 2 56 60
and the infinite loop always happens.
When I use neither switch, the result is what I would normally expect:
the program dies from the segfault.
Summarizing, this is what I see:
-g -ipo : silent fail
-ipo : silent fail
-g : “FERMI - Error” / silent fail
: “normal“ segfault
Sorry for the overlong e-mail.
Elias
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Re: [Wien] Fermi + Syntax error
Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f
Re: [Wien] query for -hf with lapw2 for properties
Dear F. Tran Sir, I followed your advice and I calculated the properties in this order: DOSS, optical and band structure.for DOS I do not see any problem now. I also see the band structure seems calculated but with an error message and I am getting error for optical prop and the error message is undermentioned. steps were: x lapw1 -p x lapw2 -p -fermi -hf x_lapw optic -p -hf x_lapw joint -p -hf x_lapw kram -p run_bandplothf_lapw -p x spaghetti -hf -p First I am mentioning error seen from job.out file for optical: test.joint could not be opened - check def-file error message for band structure: test.outputhf created from 8 parallel files SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 111 error reading QTLs (inconsistent qtl-file): band: 3 k-point: 41 execution continued without fat-bands 0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w message from job.err file LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written OPTIC END OPTIC END OPTIC END touch: cannot touch `/test.symmat': Read-only file system touch: cannot touch `/test.mommat2': Read-only file system touch: cannot touch `/test.mat_diag': Read-only file system touch: cannot touch `/test.mme': Read-only file system /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_1': No such file or directory rm: cannot remove `/test.mat_diag_1': No such file or directory rm: cannot remove `/test.mme_1': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_2': No such file or directory rm: cannot remove `/test.mat_diag_2': No such file or directory rm: cannot remove `/test.mme_2': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_3': No such file or directory rm: cannot remove `/test.mat_diag_3': No such file or directory rm: cannot remove `/test.mme_3': No such file or directory JOINT - ERROR LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END HF END HF END HF END HF END HF END HF END HF END HF END SUMHFPARA END SPAGH END On Friday 16 February 2018, 7:15:00 PM IST, <t...@theochem.tuwien.ac.at> wrote: Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: >Date: Fri, 16 Feb 2018 14:31:16 >From: chin Sabsu <chinsa...@yahoo.in> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> >Subject: [Wien] query for -hf with lapw2 for properties > >Dear Wien2k Tran Sir and others, > >Do we need to put -hf switch with "x lapw2" when calculating the optical and >doss properties from YS-PBE0? >Without -hf I got optical and DOSs without any error but when I use -hf with >lapw2 I am getting an error: > > LAPW1 END > LAPW1 END > LAPW1 END >FERMI - Error > LEGAL END TETRA > LAPW1 END > LAPW1 END > LAPW1 END >FERMI - Error > OPTIC END > OPTIC END > OPTIC END >JOINT DOS END > >However, properties respective files are generated. > >Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more >than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 >k-points in fbz file. I did not increase the k-mesh for band structure and >optical properties as it takes much time (it is reported in the mailing list >by someone that their calculations are taking a week to finish). > >Thanks for any suggestions! > >regards > >Chin S. > > > > > > > > > >___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fw: plz help required
The error message indicates that you should include one more option to your LAPW2 calculation (-so). It seems that you did a spin-orbit calculation before. Thus the correct command should be (at least): x lapw2 -qtl -c -p -so And if you did a spin polarized calculation, you should also include (-up) and then (-dn): x lapw2 -qtl -c -p -so -up x lapw2 -qtl -c -p -so -dn A way to solve the problem yourself is to look at the origin of the missing file GBG-2.energyso_1. In the userguide, at page 36, a table provides all the input and output files of the routines used in WIEN2k. It appears in this table that case.energyso is created by LAPWSO and case.energy is used by LAPW2. Best Regards Xavier On 04/09/2012 10:09 AM, arqum hashmi wrote: Dear wien 2k users , i am doing non spin polarized calculation and i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error. running LAPW2 in parallel mode calculating QTL's from parallel vectors FERMI - Error 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error when i saw error files in lapw2.error file, this error message is printed there Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: GBG-2.energyso_1 i don't know how to solve this and why this error occurred. Please guide me how to solve this. i will be very grateful to you. Best Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/67f23d80/attachment.htm
[Wien] Problem to run Wien2k in parallel mode
Your .machines file is wrong. You are requesting a mpi calculation, but WIENncm is not mpi parallel. You can use only k-parallel calculations. Am 15.05.2012 21:00, schrieb Matheus Lessa .: Hello fellows, I've been trying to run Wien2k in parallel mode and, after finally succeed, inadvertently I delete the .Machines file and since then, I think because of that, I haven't more achieved run the application in parallel mode. In serial mode it usually occurs without errors. Does anyone have any idea what might be happening? Below is some information that may be important. OPTIONS File: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -I/opt/ intel/Compiler/11.1/080/mkl/lib/em64t -i-static current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -I/opt /intel/Compiler/11.1/080/mkl/include -i-static current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/080/mkl/lib/em64t -pthread -i -static current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_cor e -openmp -lpthread -i-static current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/home/ admin/libs/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ .machines file: granularity:1 1:zumbi:4 1:no0:4 residue:zumbi The system is formed by two identical machines with: Intel Quad-Core processor, 8GB RAM Memory, Oracle Grid Engine,MPICH2 1.4 with MPD, Ifort 11.1 with MKL and FFTW, BLAS,BLACS,Lapack and Scalapack libraries. The Zumbi node is the main node. The error exit is: [admin at zumbi gaas]$ run_lapw -p LAPW0 END gaas.scf1_1: FNosuch file or directory FERMI - Error cp: impossible to get state of .in.tmp: Nosuch file or directory rm: wasn't possible to remove .in.tmp:Nosuch file or directory rm: wasn't possible to remove .in.tmp1: Nosuch file or directory stop error lapw2.error file Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' - filename: gaas.energy_1 ** testerror: Error in Parallel LAPW2 P.S: The compilation occurs without errors or warnings Thanks foreveryone's attention. MLessa Computer Science Student FederalUniversityofBahia ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
Re: [Wien] SOC DOS Error
After lapw1 and BEFORE lapw2 you need:
x lapwso -up -p
On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote:
First of all thank you very much sir for replying me . I have run lapw1
-up -p and lapw1 -dn -p before entering into the lapw2 as you per your
suggestion in archive. Still I am facing the same problem . But I would
like to let you know that
I have run x *lapw1 -up -p *and**x*lapw1 -dn -p *through job script
first then enter into the lapw2 .
Kindly help me sir.
Kind regards
Paresh
On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
Did you run the lapw1 steps before that [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html
]?
On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
Dear all,
While doing *DOS* calculation in *spin-orbit coupling *case, I
encounter with an error with message
running LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w
I ran all the command prompt systematically but for
*x lapw2 -p -up -so -qtl * case I am face the above error.
Is there any mistake that I am making or am I missing something ?
Kindly give me some suggestion .
Thanking you in advance !
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Reseach Bhopal
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--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] Error in WIEN2k 14 MPI Jobs
There is not much information in your mail about an error message. It seems clear that it fails in the lapw1 step (but even this could be a follow-up of a problem in lapw0). Very often the problem lies in the definition of the "blacs"-library. You have: -lmkl_blacs_lp64 but this must be adapted to your specific mpi-version. In the scalapack-libraries there are blacks for intelmpi, openmpi and a generic one. You have to find out which of these libraries are appropriate for your mpi. Am 14.02.2016 um 00:45 schrieb Valerie Base: Hello, My WIEN2k 14 serial jobs run fine but my MPI jobs always crash in the first SCF cycle. I get the following message in the log file: LAPW0 END PuO2_bulk.scf1up_1: No such file or directory. grep: *scf1up*: No such file or directory PuO2_bulk.scf1dn_1: No such file or directory. grep: *scf1dn*: No such file or directory FERMI - Error cp: cannot stat `.in.tmp': No such file or directory > stop error Please note that the code compiled correctly; the details of the OPTIONS file are shown below. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(MKLROOT)/include/intel64/lp64 current:FFTW_OPT:-DFFTW3 -I/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/intel16/cray_mpich_7_2/fftw3/3.3.4/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/libmkl_lapack95_lp64.a -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)/ -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) current:MPIRUN:/opt/apps/tacc/bin/mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Any help would be much appreciated. Thanks, Valerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] job is crashing [lapw2] on cluster
Dear Prof. Peter and experts Greetings!!! This is error is severely reported previously but I could not find a solution. The error occurs after several scf cycles in 2Doptimization case for hexagonal structure ** in cycle 17ETEST: .0626 CTEST: -.97 Fallback to compatibility mode with "old" save_lapw for shortening the email starting parallel dstart at Wed Jan 18 11:41:59 IST 2017 .machine0 : processors running dstart in single mode 3.028u 0.067s 0:03.17 97.1% 0+0k 0+1056io 0pf+0w 0.028u 0.025s 0:00.06 66.6% 0+0k 0+920io 0pf+0w clmextrapol_lapw has generated a new CuGaO2_993.clm in cycle 12ETEST: .20715000 CTEST: .000134 > stop error >>> (min) status after runsp_c_lapw -I -p -orb -ec 0.1 -cc 0.0001 -fc 1.0 -i 120\: 9 -> exit ERROR status in 2D_V_-6.0_COA_-4.0 [kcbhamu@gu CuGaO2_993]$ cat *.dayfile > stop Fallback to compatibility mode with "old" save_lapw > lapw2 -up -p -orb (11:49:42) running LAPW2 in parallel mode ** LAPW2 crashed! 0.063u 0.262s 0:00.66 48.4% 0+0k 0+216io 1pf+0w error: command /home/kcbhamu/Wien2k_16/lapw2para -up uplapw2.def failed > stop error [kcbhamu@gu CuGaO2_993]$ The job.err files tells about cluster connection problem, ssh: Could not resolve hostname compute-11-20: Name or service not known ssh: Could not resolve hostname compute-11-20: Name or service not known ssh: Could not resolve hostname compute-11-20: Name or service not known LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error cp: cannot stat `.in.tmp': No such file or directory [kcbhamu@gu CuGaO2_993]$ I guess that it is cluster issue but when I saw the node in question, it looks fine. Could you please suggest me any possible solution? Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] problem in parallel mode calculation
Dear developers and users I was trying to do a volume optimization and scf calculation with spin polarization in parallel mode. But my both the jobs crashes and I got the following error file. However both cases run correctly when parallel mode is removed. 'LAPW2' - can't open unit: 30 'LAPW2' - filename: case.energyup_1 ** testerror: Error in Parallel LAPW2. Also in STDOUT , I see the following particular errors. ( ... bash: lapw1: command not found... . FERMI - Error grep: *scf1dn*: No such file or directory 0.381u 0.507s 1:12.66 1.2% 0+0k 128+1736io 1pf+0w Test-TiC-VOl-parallel.scf1dn_1: No such file or directory.. I copied my machine file and the job file here. But I think this is not correct and I am not sure whether I needs to have lines for lapw2 and lapwsp separately. Any help to get corrected this is highly appreciated. ".machnes" file.# lapw0:n024 n225 n220 n218 n045 n044 n043 n043 1:n024 1:n225 1:n220 1:n218 1:n045 1:n044 1:n043 1:n043 granularity:1 extrafine:1 .. job file is copied below. # example for 8 nodes #PBS -l procs=8 #PBS -l pmem=2048mb #PBS -l walltime=4:00:00 module load wien2k # change into your working directory cd $PBS_O_WORKDIR #start creating .machines cat $PBS_NODEFILE |cut -c1-6 >.machines_current aa=`cat .machines_current | wc -l` echo '#' > .machines # example for an MPI parallel lapw0 echo -n 'lapw0:' >> .machines i=1 while [ $i -lt $aa ] do echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines i=$((i+1)) done echo `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines #example for k-point parallel lapw1/2 i=1 while [ $i -le $aa ] do echo -n '1:' >>.machines head -$i .machines_current |tail -1 >> .machines i=$((i+1)) done echo 'granularity:1' >>.machines echo 'extrafine:1' >>.machines #define here your WIEN2k command Thank you Chami ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] parallel ssh error
Dear developers and users
I have 5 individual Linux (Ubuntu)
pc with intel i7 octa core processors and 16GB RAM in each connected via a
1GBps LAN. password less ssh working properly. I have installed WIEN2K 19
in the one machine (M1 server) in the directory "/servernode1" and the case
directory is "/casenode1" and through NFS I have mounted the
"servernode1", and "casenode1" in other four pcs with same name local
folders ("servernode1", and "casenode1") in them. I have installed ,intel
compilers, libxc, fftw, elpa in all the nodes individually. I have manually
edited the bash file $WIENROOT path and case directory and the WIEN2K
options file. Keep all the value same in all the client nodes as it is in
the server node.
alias cdw="cd /casenode1"
export OMP_NUM_THREADS=4
#export LD_LIBRARY_PATH=.
export EDITOR="emacs"
export SCRATCH=./
export WIENROOT=/servernode1
export W2WEB_CASE_BASEDIR=/casenode1
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
Now when I am doing parallel calculations with all the client nodes in
machine file ,
# k-points are left, they will be distributed to the residual-machine_name.
#
1:vlsi1
1:vlsi2
1:vlsi3
1:vlsi4
granularity:1
extrafine:1
#
and getting the following error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
Parallel.scf1_1: No such file or directory.
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
LAPW0 END
hup: Command not found.
###Error file lapw2 error
'LAPW2' - can't open unit: 30
'LAPW2' -filename: Parallel.energy_1
** testerror: Error in Parallel LAPW2
I have checked the with " ls -l $WIENROOT/lapw1" as suggested in the
previous mailing list and got the
-rwxr-xr-x 1 vlsi vlsi 2139552 Sep 26 02:41 /servernode1/lapw1 for server
(vlsi is the user name in server)
-rwxr-xr-x 1 vlsi1 vlsi1 2139552 Sep 26 02:41 /servernode1/lapw1 (in node1
the user name is vlsi1)
-rwxr-xr-x 1 vlsi2 vlsi2 2139552 Sep 26 02:41 /servernode1/lapw1 (in node2
the user name is vlsi2)
please help
thanking you
Indranil
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Re: [Wien] MPI error
Your script is still wrong. The .machines file should show: lapw0:e0150:4 not lapw0:e0150 :4 Therefore it tries to execute lapw0 instead of lapw0_mpi. --- Anyway, the first thing is to make the sequential wien2k running. You claimed the WIENROOT is known in the batch job. Please do: ls -als $WIENROOT/lapw0 Does it have execute permission ? If yes, execute lapw0 explicitly: x lapw0 and a second time: lapw0 lapw0.def Am 11.04.2021 um 13:17 schrieb leila mollabashi: Dear Prof. Peter Blaha, Thank you for your guides. You are right. I edited the script and added “source ~/.bashrc, echo 'lapw0:'`hostname`' :'$nproc >> .machines” to it. The crated .machines file is as follows: lapw0:e0150 :4 1:e0150:4 1:e0150:4 granularity:1 extrafine:1 The slurm.out file is: e0150 # .machines bash: lapw0: command not found real 0m0.001s user 0m0.001s sys 0m0.000s grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory stop error When I used the following commands: echo $WIENROOT which lapw0 which lapw0_mpi The following paths were printed: /home/users/mollabashi/v19.2 /home/users/mollabashi/v19.2/lapw0 /home/users/mollabashi/v19.2/lapw0_mpi But the error is still exists: bash: lapw0: command not found When I used your script in (faq page), one time the .machines file was generated. But it stopped due to an error. test.scf1_1: No such file or directory. grep: *scf1*: No such file or directory FERMI - Error When I loaded openmpi and ifort as well as icc in the script this error appeared: SLURM_NTASKS_PER_NODE: Undefined variable. Every time after that the SLURM_NTASKS_PER_NODE: Undefined variable error happened when I used your scripts without changing it. I have tried several times even in a new directory with no positive effect. SLURM_NTASKS_PER_NODE: Undefined variable. Sincerely yours, Leila Mollabashi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] qtl printed output issue
I guess I know what happens: In WIEN2k_23 when you execute x qtl we run firstx lapw2 -fermi -qtl (-so) before actually the qtl program is executed, because we want to make sure that the qtl program uses consistent *scf2 and *weight files (for instance when you changed to a denser k-mesh). However, you are using the qtl program for a bandstructure plot (did you used before x lapw1 -band !!??), and thus this x lapw2 -so -fermi step must fail because the k-mesh is not consistent (it is missing the -band switch, but qtl does not support it so far). In any case, I think you can neglect this error. Regards Peter Blaha Am 03.02.2023 um 18:30 schrieb pluto via Wien: Dear All, When running "x qtl" I am getting an error message printed in Wien 23.1 edition, see below. I tested this in couple of different test cases, with and without FM and SOC, always the same error. It seems this error message does not affect anything. The case.qtl file is created, and I can use "spaghetti" and "plot bandstructure" to plot the "fat bands" in w2web and everything looks fine. Can I ignore the error? bash-5.1$ x qtl -up -so FERMI - Error 0.015u 0.003s 0:00.01 100.0% 0+0k 0+552io 0pf+0w QTL END 28.708u 0.507s 0:08.70 335.6% 0+0k 0+53792io 13pf+0w Best, Lukasz ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fw: plz help required
Thanks a lot Sir Xavier, but i mentioned before that i am doing non spin polarized calculation so why i include spin orbit interaction. why it gives this option although i did non-spin polarized calculation. Please guide me in this regard because this error not has any sense. Best Regards Arqum hashmi From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, April 9, 2012 10:45 PM Subject: Re: [Wien] Fw: plz help required The error message indicates that you should include one more option to your LAPW2 calculation (-so). It seems that you did a spin-orbit calculation before. Thus the correct command should be (at least): x lapw2 -qtl -c -p -so And if you did a spin polarized calculation, you should also include (-up) and then (-dn): x lapw2 -qtl -c -p -so -up x lapw2 -qtl -c -p -so -dn A way to solve the problem yourself is to look at the origin of the missing file GBG-2.energyso_1. In the userguide, at page 36, a table provides all the input and output files of the routines used in WIEN2k. It appears in this table that case.energyso is created by LAPWSO and case.energy is used by LAPW2. Best Regards Xavier On 04/09/2012 10:09 AM, arqum hashmi wrote: Dear wien 2k users , i am doing non spin polarized calculation and i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error. running LAPW2 in parallel mode calculating QTL's from parallel vectors FERMI - Error 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error when i saw error files in lapw2.error file, this error message is printed there ?Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: GBG-2.energyso_1 i don't know how to solve this and why this error occurred. Please guide me how to solve this. i will be very grateful to you. Best Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120409/d8993e5b/attachment.htm
[Wien] Fw: plz help required
Could you copy and paste the :log file? Regards Xavier On 04/10/2012 07:58 AM, arqum hashmi wrote: Thanks a lot Sir Xavier, but i mentioned before that i am doing non spin polarized calculation so why i include spin orbit interaction. why it gives this option although i did non-spin polarized calculation. Please guide me in this regard because this error not has any sense. Best Regards Arqum hashmi *From:* Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Monday, April 9, 2012 10:45 PM *Subject:* Re: [Wien] Fw: plz help required The error message indicates that you should include one more option to your LAPW2 calculation (-so). It seems that you did a spin-orbit calculation before. Thus the correct command should be (at least): x lapw2 -qtl -c -p -so And if you did a spin polarized calculation, you should also include (-up) and then (-dn): x lapw2 -qtl -c -p -so -up x lapw2 -qtl -c -p -so -dn A way to solve the problem yourself is to look at the origin of the missing file GBG-2.energyso_1. In the userguide, at page 36, a table provides all the input and output files of the routines used in WIEN2k. It appears in this table that case.energyso is created by LAPWSO and case.energy is used by LAPW2. Best Regards Xavier On 04/09/2012 10:09 AM, arqum hashmi wrote: Dear wien 2k users , i am doing non spin polarized calculation and i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error. running LAPW2 in parallel mode calculating QTL's from parallel vectors FERMI - Error 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error when i saw error files in lapw2.error file, this error message is printed there Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: GBG-2.energyso_1 i don't know how to solve this and why this error occurred. Please guide me how to solve this. i will be very grateful to you. Best Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/b132cf3b/attachment.htm
[Wien] mpif90
Dear All, I compiled the latest version of the code on a cluster made up of several Dual Core AMD Opteron nodes by ifort and mpif90. There is no any error or warning in the SRC_*/compile.msg files. The code runs well on the nodes, if we only parallelize the k-points by for example the following .machines file: ?lapw0:node3 node20 1:node3 1:node20 granularity:1 extrafine:1 But, the program stops with the following error:? ifort: command line warning #10159: invalid argument for option '-m' ifort: command line error: option '-n' is ambiguous once we use the fine grained parallelization by for example the following .machines file: ?lapw0:node3:2 node20:2 1:node3:2 1:node20:2 granularity:1 extrafine:1 I have used l_cprof_p_11.1.073_intel64, fftw-2.1.5, mpich2 for compiling the code, and the following settings. - Current settings: ?O???Compiler options:? ? ? ??-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback ?L???Linker Flags:? ? ? ? ? ??$(FOPT) -L/home/softs/intel/ifort11/mkl/lib/em64t -pthread ?P???Preprocessor flags?? ? ??'-DParallel' ?R???R_LIB (LAPACK+BLAS):?? ??-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lguide --- ?? ??RP??RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/home/softs/mpich2/lib -lmpich -L/home/softs/fftw-2.1.5/mpi/.libs/ -lfftw_mpi -L/home/softs/fftw-2.1.5/fftw/.libs/ -lfftw $(R_LIBS) ?? ??FP??FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -I/home/softs/mpch2/include ?? ??MP??MPIRUN commando? ? ? ??: /home/softs/mpich2/bin/mpif90 -machinefile _HOSTS_ -n _NP_ _EXEC_ - The parallel_options is:? - setenv USE_REMOTE 1 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN /home/softs/mpich2/bin/mpif90 -machinefile _HOSTS_ -n _NP_ _EXEC_ --- I changed the mpif90 to mpirun only in the parallel options (just as a test) but I did not recompile the code by mpirun. The result is as follows: LAPW0 END ?LAPW0 END Fatal error in PMPI_Comm_size: Invalid communicator, error stack: PMPI_Comm_size(111): MPI_Comm_size(comm=0x5b, size=0x8aa96c) failed PMPI_Comm_size(69).: Invalid communicator real0m0.050s user0m0.010s sys0m0.038s test.scf1_1: No such file or directory. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory Similar error was occurred when I used mpiexec in the parallel options without recompiling the code.? I found that the Invalid communicator originates from incompatible mpi.h of mpirun or mpiexec with that of mpif90. So I changed back it to mpif90. Since I guessed that the problem originates from the version of mpi, I tried different versions of mpi, i.e., mpich2-1.0.6, mpich2-1.3.1, mpich2-1.4, openmpi-1.4.2. Any comment on why the code is compiled with no error or warning, but it stops with error is highly appreciated.? Is there any restrictions for compiling the code by mpif90 on AMD systems, as discussed above? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435 Office ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com ? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120531/06000eb4/attachment.htm
Re: [Wien] Error in job submission
it says: lapw1 not found and fixerror_lapw not found, but it can run lapw0. This indicates that the installation of WIEN2k is basically ok, but the parallelization does not work. See: Warning: Permanently added 'c559-803,129.114.91.5' (RSA) to the list of known hosts. I don't know how your .machines file looks like (k-parallel or mpi-parallel ?), and wee need to know how you configured the parallel calculation during siteconfig. (ssh/rsh, did you setup passwordless login?; cat $WIENROOT/parallel_options; It seems, you cannot connect to another node ... or when you can connect, you do not have your environment on that node. (Consult your sysadmin). On 04/03/2014 06:02 PM, Francisco Garcia wrote: Dear users, I am trying to run WIEN2k in a bash environment. My job script is shown below. #!/bin/bash -f #SBATCH -J test1 #SBATCH -o test1.o%j #SBATCH -N 2 #SBATCH -n 16 #SBATCH -p normal #SBATCH -t 2:00:00 rm -fr .machines scontrol show hostnames $SLURM_JOB_NODELIST | sort -u machh sed -e '1,$s/^/1:/' machh .machines echo 'granularity:1' .machines echo 'extrafine:1' .machines mkdir /scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID export dir=/scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID export SCRATCH=/scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID runsp_lapw -ec 0.1 -cc 0.0001 -i 100 -p rm -rf $dir However I always end up with the error below. I tried changing environment from bash to csh upon login but the problem still persists. The .machines file looks fine. LAPW0 END bash: lapw1: command not found bash: fixerror_lapw: command not found Warning: Permanently added 'c559-803,129.114.91.5' (RSA) to the list of known hosts.^M bash: lapw1: command not found bash: fixerror_lapw: command not found bulk.scf1up_1: No such file or directory. Illegal division by zero at /work/WIEN2k_12/bashtime2csh.pl_lapw line 42. bash: lapw1: command not found bash: fixerror_lapw: command not found bulk.scf1dn_1: No such file or directory. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory stop error Thank you. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SOC DOS Error
Thank you sir. I have not followed that step. I will do it and write you back . On Tue, Sep 29, 2015 at 12:00 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > After lapw1 and BEFORE lapw2 you need: > > x lapwso -up -p > > On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote: > >> First of all thank you very much sir for replying me . I have run lapw1 >> -up -p and lapw1 -dn -p before entering into the lapw2 as you per your >> suggestion in archive. Still I am facing the same problem . But I would >> like to let you know that >> I have run x *lapw1 -up -p *and**x*lapw1 -dn -p *through job script >> first then enter into the lapw2 . >> Kindly help me sir. >> >> Kind regards >> Paresh >> >> On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo <gs...@crimson.ua.edu >> <mailto:gs...@crimson.ua.edu>> wrote: >> >> Did you run the lapw1 steps before that [ >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html >> ]? >> >> >> On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote: >> >>> Dear all, >>> While doing *DOS* calculation in *spin-orbit coupling *case, I >>> encounter with an error with message >>> running LAPW2 in parallel mode >>> *calculating QTL's from parallel vectors* >>> *FERMI - Error* >>> 0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w >>> >>> I ran all the command prompt systematically but for >>> *x lapw2 -p -up -so -qtl * case I am face the above error. >>> >>> >>> Is there any mistake that I am making or am I missing something ? >>> Kindly give me some suggestion . >>> >>> Thanking you in advance ! >>> >>> Kind Regards >>> Paresh Chandra Rout >>> Research Scholar >>> Indian Institute of Science Education and Reseach Bhopal >>> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at > Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] bash: 0: command not found error
Dear Prof Peter and Gavin I am getting strange error that I never seen. I had computed band structure without any error previously with same configuration. I am not sure this is Wien2k issue of any other. So I am posting this mail with a hope for help. I installed latest Wien2k without any error with mkl+ifort(2013). During installation I kept RP as RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS). LAPW2 was crashed with following error: The error messages are #[bhamu/gga]$ cat job.* Got 32 slots. LAPW0 END bash: 0: command not found bash: 0: command not found bash: 0: command not found *** *similar more lines** bash: 0: command not found bash: 0: command not found bash: 0: command not found gga.scf1_1: No such file or directory. grep: *scf1*: No such file or directory FERMI - Error cp: cannot stat `.in.tmp': No such file or directory * >> above contents are from job.err file* Got 32 slots. #bhamu/gga 32 nodes for this job: compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 32 nodes for this job: compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-17 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 compute-11-22 > stop error * >>>>>> These above are the contents from job.out filecontents of the day file: * Summary of lapw1para: compute-11-17 k=32 user=0.008 wallclock=483.33 compute-11-22 k=22 user=0.007 wallclock=500 2.239u 8.033s 0:16.78 61.1%0+0k 24+8176io 0pf+0w > lapw2 -p (18:16:17) running LAPW2 in parallel mode ** LAPW2 crashed! 0.128u 0.405s 0:01.11 46.8%0+0k 0+528io 134pf+0w error: command /bhamu/Wien2k/lapw2para lapw2.def failed > stop error [bhamu/gga]$ Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in WIENNCM running in parallel mode
Dear Gavin, Thank you for your prompt replay. I have checked that energy_1 has been properly generated. The lapw2.error says: 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! I have generated the k mesh using initncm, and set the total number of k points in BZ as 216 (the system is body-centered tetragonal, and there is no symmetry of the magnetic state, so there is also 216 k points in the irreducible BZ). I set up the .machines file to divide the 216 points to 12 processors, 18 k points for each processor. Then there is the problem: there are 18 k points in case.klist_1 ... case.klist_11, but in case.klist_12, there are only 16 k points, i.e., 2 kpoints are just missing. This is probably why the system complains with the k point error? Later I tried to change the method of determining the Fermi level from the linear-tetrahedra method to Gaussian smearing, with eval=0.0005Ry, then everything works. Still, two k points are missing in case.klist_12, but now the calculation runs well with 12 processors. Can I ask why the linear tetrahedra method fails, and why the two k points are missing? Best, Jianpeng On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > You might try checking the lapw2.error file. Does it show a problem with > the case.energy_1 file like in the post at: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html > > If you have that same error, it might be that lapw1 failed in generating > the case.energy_1. There are other files you may need to look for error > messages in as mentioned before in the mailing list archive [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html > ]. > > > On 9/7/2017 5:32 PM, Jianpeng Liu wrote: > > Dear Wien2k/Wienncm users and developers, > > I am learning to use wienncm to run some noncollinear-magnetism > calculations. I have compiled the code without any error report, and the > code runs well in serial mode. But if I run the same calculation in > parallel mode, the calculation is always aborted at the lapw2 step, and I > got the following error: > > FERMI - Error > cp: cannot stat `.in.tmp': No such file or directory > rm: cannot remove `.in.tmp': No such file or directory > rm: cannot remove `.in.tmp1': No such file or directory > > The following is the .machine file: > > granularity:1 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > 1:node91 > > I would appreciate your help. > > Best, > Jianpeng > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Larger basis at higher energy scales
Dear Dr. Blaha and Wien2k Users, I am interested in the constraint excited states calculation a few eV about the Fermi level, so I have to add a few local orbitals at those higher energies (see my case.in1 below). I also use LAPW basis instead of APW (which is not flexible for delocalized states). But since wien2k is restricted to one local basis for each atom, I can not increase anymore. As a result, WIEN2k gave me FERMI - Error. The program stops at LAPW2, with uplapw2.error as Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 'FERMI' - ADD 69.72319 'FERMI' - SOS 0..........000 'FERMI' - NOS ** ** testerror: Error in Parallel LAPW2 I can see that the number of states are not counted correctly. My question is whether there are other ways to eliminate Fermi errors. Would using TEMP instead of Tetra in in2 work? Any help is greatly appreciate! The following is my case.in1 WFFIL EF=.599146891400 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -6.50 0.001 STOP 0 10.30 0.000 CONT 0 1 -3.97 0.001 STOP 0 20.30 0.005 CONT 0 21.00 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 K-VECTORS FROM UNIT:4 -12.0 5.0 145 emin / de (emax=Ef+de) / nband Thank you so much! Best regards, Guoping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SOC Error
And there is also a std.err file which gives a message as LAPWSO END LAPWSO END LAPWSO END LAPWSO END LAPWSO END LAPWSO END LAPWSO END LAPWSO END cat: case.normsoup_21: No such file or directory cat: case.normsodn_21: No such file or directory FERMI - Error Paresh Chandra Rout Postdoctoral Researcher King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Kingdom of Saudi Arabia Mobile: +966 565671754 Email address: paresh.r...@kaust.edu.sa 3231-WS13 On Thu, Oct 3, 2019 at 5:13 PM Paresh Rout wrote: > Hi, > This is the message found in the std.out file > > The job 11236734 is running on nid0[1035-1038] > cleaning /lustre/project/k1361/Projects_Paresh/.New_projects > in cycle 2ETEST: .37772516 CTEST: .038764 > > > stop error > > Paresh > > Paresh Chandra Rout > Postdoctoral Researcher > King Abdullah University of Science and Technology (KAUST) > Thuwal 23955-6900 > Kingdom of Saudi Arabia > Mobile: +966 565671754 > Email address: paresh.r...@kaust.edu.sa > 3231-WS13 > > > On Thu, Oct 3, 2019 at 2:16 PM Paresh Rout > wrote: > >> Dear Prof. Marks: >> >> Thank you for your reply. Unfortunately, I did not receive your email but >> found your reply in wien archive. >> >> After doing cat *error. I found the following error message >> 'LAPW2' - can't open unit: 30 >> >> 'LAPW2' -filename: Lu2NiIrO6.energysoup_21 >> >> ** testerror: Error in Parallel LAPW2 >> >> and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the >> working directory. I followed the procedure i.e first ran GGA+U calculation >> which successfully ended and then initialized the SOC interactively >> (initso_lapw). Please find case.day file >> attached below. Kindly let me know if anything needs to be done. >> >> >> Best regards, >> Paresh >> >> >> >> >> >> Paresh Chandra Rout >> Postdoctoral Researcher >> King Abdullah University of Science and Technology (KAUST) >> Thuwal 23955-6900 >> Kingdom of Saudi Arabia >> Mobile: +966 565671754 >> Email address: paresh.r...@kaust.edu.sa >> 3231-WS13 >> >> >> On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout >> wrote: >> >>> >>> Dear all, >>> I am doing SOC calculation in wien2k_17. I am getting some error in >>> between SCF calculation (around 9th or 10th cycle) as below. >>> >>> > lapw2 -up -p -c -so (13:21:14) running LAPW2 in parallel mode >>> ** LAPW2 crashed! >>> 0.100u 0.064s 0:03.96 4.0% 0+0k 422+352io 8pf+0w >>> error: command >>> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up >>> -c -so uplapw2.def failed >>> >>> > stop error >>> >>> Could you please help me out with this? >>> >>> Best regards, >>> Paresh >>> >>> >>> >>> Paresh Chandra Rout >>> Postdoctoral Researcher >>> King Abdullah University of Science and Technology (KAUST) >>> Thuwal 23955-6900 >>> Kingdom of Saudi Arabia >>> Mobile: +966 565671754 >>> Email address: paresh.r...@kaust.edu.sa >>> 3231-WS13 >>> >> -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fermi + Syntax error
Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem. tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http
Re: [Wien] Fermi + Syntax error
Looks ok. Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004 (Most likely, you can change this back after a couple of iterations). On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/msg09737.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg07933.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0......__....000 'FERMI' - NOS **__ Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg08805.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote
Re: [Wien] Fermi + Syntax error
Dear Pro. P. Bala Thank you so much for your suggestions. I have finished the calculations without any error. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:50 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Looks ok. Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004 (Most likely, you can change this back after a couple of iterations). On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. __at/msg09737.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/__wien%40zeus.theochem.tuwien._ _ac.at/msg07933.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0......__....000 'FERMI' - NOS **__ Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/__wien
Re: [Wien] query for -hf with lapw2 for properties
Hi, For band structure: the error message about the QTL stuff is important only if you are interested in showing also the character of the bands in the plot. If this is the case then, execute run_bandplothf_lapw with "-qtl": run_bandplothf_lapw -p -qtl. For optics: Are you using a different k-mesh than the one for the SCF? On Tuesday 2018-02-20 09:10, chin Sabsu wrote: Date: Tue, 20 Feb 2018 09:10:26 From: chin Sabsu <chinsa...@yahoo.in> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] query for -hf with lapw2 for properties Dear F. Tran Sir, I followed your advice and I calculated the properties in this order: DOSS, optical and band structure. for DOS I do not see any problem now. I also see the band structure seems calculated but with an error message and I am getting error for optical prop and the error message is undermentioned. steps were: x lapw1 -p x lapw2 -p -fermi -hf x_lapw optic -p -hf x_lapw joint -p -hf x_lapw kram -p run_bandplothf_lapw -p x spaghetti -hf -p First I am mentioning error seen from job.out file for optical: test.joint could not be opened - check def-file error message for band structure: test.outputhf created from 8 parallel files SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 111 error reading QTLs (inconsistent qtl-file): band: 3 k-point: 41 execution continued without fat-bands 0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w message from job.err file LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written OPTIC END OPTIC END OPTIC END touch: cannot touch `/test.symmat': Read-only file system touch: cannot touch `/test.mommat2': Read-only file system touch: cannot touch `/test.mat_diag': Read-only file system touch: cannot touch `/test.mme': Read-only file system /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_1': No such file or directory rm: cannot remove `/test.mat_diag_1': No such file or directory rm: cannot remove `/test.mme_1': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_2': No such file or directory rm: cannot remove `/test.mat_diag_2': No such file or directory rm: cannot remove `/test.mme_2': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_3': No such file or directory rm: cannot remove `/test.mat_diag_3': No such file or directory rm: cannot remove `/test.mme_3': No such file or directory JOINT - ERROR LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END HF END HF END HF END HF END HF END HF END HF END HF END SUMHFPARA END SPAGH END On Friday 16 February 2018, 7:15:00 PM IST, <t...@theochem.tuwien.ac.at> wrote: Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu <chinsa...@yahoo.in> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] query for -hf with lapw2 for properties Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0? Without -hf I got optical and DOSs without any error but when I use -hf with lapw2 I am getting an error: LAPW1 END LAPW1 END LAPW1 END FERMI - Error LEGAL END TETRA LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END JOINT DOS END However, properties respective files are generated. Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 k-points in fbz file. I did not increase the k-mesh for band structure and optical properties as it takes much time (it is reported in the mailing list by someone that their calculations are taking a week to finish). Thanks for any suggestions! regards Chin S. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] query for -hf with lapw2 for properties
I convinced for band structure, thanks Sir! for k-mesh: No!! I am using same k-mesh as used in scf.on saved pbe_scf > inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf and then DOS> optic> band. On Tuesday 20 February 2018, 2:17:59 PM IST, <t...@theochem.tuwien.ac.at> wrote: Hi, For band structure: the error message about the QTL stuff is important only if you are interested in showing also the character of the bands in the plot. If this is the case then, execute run_bandplothf_lapw with "-qtl": run_bandplothf_lapw -p -qtl. For optics: Are you using a different k-mesh than the one for the SCF? On Tuesday 2018-02-20 09:10, chin Sabsu wrote: >Date: Tue, 20 Feb 2018 09:10:26 >From: chin Sabsu <chinsa...@yahoo.in> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >Subject: Re: [Wien] query for -hf with lapw2 for properties > >Dear F. Tran Sir, > >I followed your advice and I calculated the properties in this order: DOSS, >optical and band structure. >for DOS I do not see any problem now. I also see the band structure seems >calculated but with an error message and I am getting error for optical >prop and the error message is undermentioned. > >steps were: > >x lapw1 -p >x lapw2 -p -fermi -hf >x_lapw optic -p -hf >x_lapw joint -p -hf >x_lapw kram -p > >run_bandplothf_lapw -p >x spaghetti -hf -p > > >First I am mentioning error seen from job.out file > >for optical: > >test.joint could not be opened - check def-file > >error message for band structure: > >test.outputhf created from 8 parallel files > SPAGH: Read band energy from case.output1 > number of k-points read in case.vector= 111 > error reading QTLs (inconsistent qtl-file): > band: 3 k-point: 41 > execution continued without fat-bands >0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w > >message from job.err file > > > LAPW1 END > LAPW1 END > LAPW1 END >LAPW2 - FERMI; weights written > OPTIC END > OPTIC END > OPTIC END >touch: cannot touch `/test.symmat': Read-only file system >touch: cannot touch `/test.mommat2': Read-only file system >touch: cannot touch `/test.mat_diag': Read-only file system >touch: cannot touch `/test.mme': Read-only file system >/test.symmat: Read-only file system. >/test.symmat1: Read-only file system. >/test.symmat2: Read-only file system. >/test.mat_diag: Read-only file system. >/test.mme: Read-only file system. >rm: cannot remove `/test.symmat_1': No such file or directory >rm: cannot remove `/test.mat_diag_1': No such file or directory >rm: cannot remove `/test.mme_1': No such file or directory >/test.symmat: Read-only file system. >/test.symmat1: Read-only file system. >/test.symmat2: Read-only file system. >/test.mat_diag: Read-only file system. >/test.mme: Read-only file system. >rm: cannot remove `/test.symmat_2': No such file or directory >rm: cannot remove `/test.mat_diag_2': No such file or directory >rm: cannot remove `/test.mme_2': No such file or directory >/test.symmat: Read-only file system. >/test.symmat1: Read-only file system. >/test.symmat2: Read-only file system. >/test.mat_diag: Read-only file system. >/test.mme: Read-only file system. >rm: cannot remove `/test.symmat_3': No such file or directory >rm: cannot remove `/test.mat_diag_3': No such file or directory >rm: cannot remove `/test.mme_3': No such file or directory >JOINT - ERROR > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > HF END > HF END > HF END > HF END > HF END > HF END > HF END > HF END > SUMHFPARA END >SPAGH END > >On Friday 16 February 2018, 7:15:00 PM IST, <t...@theochem.tuwien.ac.at> wrote: > > >Which version of WIEN2k are you using? > >On Friday 2018-02-16 14:31, chin Sabsu wrote: > >>Date: Fri, 16 Feb 2018 14:31:16 >>From: chin Sabsu <chinsa...@yahoo.in> >>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >>To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> >>Subject: [Wien] query for -hf with lapw2 for properties >> >>Dear Wien2k Tran Sir and others, >> >>Do we need to put -hf switch with "x lapw2" when calculating the optical and >>doss properties from YS-PBE0? >>Without -hf I got optical and DOSs without any error but when I use -hf with >>lapw2 I am getting an error: >> >> LAPW1 END >> LAPW1 END >> LAPW1 END >>FERMI - Error >>
Re: [Wien] Larger basis at higher energy scales
Dear Dr. Blaha, Thank you so much for your great help! I was unaware of the new feature HELOs and HDLO. I just downloaded WIen19 version. I will try to use them in my calculation. I am sorry that I forgot to mention that I need states both a few eV above the Fermi level up to several Rydberg above the Fermi level, which covers 130 bands from 3s,3p above. I want to describe all of them accurately. My system is FeNi3. I created my own weight file (which is read into my modified wien code, see an example below) and nearly all the band states are partially occupied.You are correct in general APW is quite flexible, but not in my case with so many states . I tested several compounds and found that LAPW basis leads to fewer FERMI errors, but I am not entirely whether this is due to the difference between APW and LAPW basis or not. Also my case.in1 does not lead to the same Fermi error message when I work on the ground state calculation or fewer states occupied in conduction bands. 3d-lo is not needed in the beginning. It is when I have more states occupied in the conduction band range, where this error message appears. Here is my case.weightdn 1st k point ENERGYOCC wien weight -7.028525570298 0.9655769771D+00 0.13717373905318D-02 -7.026380887859 0.9774915802D+00 0.13717390249081D-02 -7.026364863146 0.9641420436D+00 0.13717371936960D-02 -6.963105821346 0.9684097144D+00 0.13717377791103D-02 -6.960884433752 0.9241965826D+00 0.13717317142089D-02 -6.960863985385 0.9681157351D+00 0.13717377387840D-02 -5.955580145632 0.9727476037D+00 0.13717383741569D-02 ... 0.551102177130 0.99654806344721D+00 0.13670069457438D-02 0.556450855740 0.99979910735537D+00 0.13714665395821D-02 0.557215914130 0.99891542054497D+00 0.13702543491701D-02 0.598361667748 0.86195838931551D+00 0.11823846218320D-02 <---Fermi energy 0.614426820474 0.21955408776520D-01 0.30117158815528D-04 0.616258443618 0.61299145119382D-02 0.84086618819453D-05 0.620265725818 0.63525870932193D-04 0.87141112389839D-07 0.671961904610 0.20208405018240D-03 0.27720720189629D-06 2.523661999828 0.60120208311812D-04 0.82469421552554D-07 2.535036138282 0.77696873303722D-04 0.10658007311896D-06 2.557885989252 0.19321304918263D-03 0.26503847624503D-06 2.561145153263 0.16466297198602D-03 0.22587513303980D-06 2.570553631703 0.47163224554491D-04 0.64695781281880D-07 2.573893684513 0.96953048385584D-04 0.13299457940409D-06 2.764459110536 0.14599878318928D-04 0.20027267927199D-07 2.765906180448 0.17919946692148D-04 0.24581545531067D-07 2.786646061603 0.12925884883145D-04 0.17730980635316D-07 2.787413941376 0.40356598962982D-05 0.55358846314104D-08 2.790360218136 0.35673794370040D-04 0.48935246049437D-07 2.808193555479 0.17264394477140D-04 0.23682296950809D-07 One side mark on WIEN update: Is it possible that you keep those old comments and remarks inside the modified codes? I found the new version has fewer comment lines. I am grateful if you give me further comments and suggestions. Thanks a lot again! Best regards, Guoping From: Wien on behalf of Peter Blaha Sent: Wednesday, July 24, 2019 4:40 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Larger basis at higher energy scales Hi, I don't know which system it is, but definitely the case.in1 file cannot work. Also a couple of other statements are definitely wrong, see below. > I am interested in the constraint excited states calculation a few eV > about the Fermi level, so I have to add a few local orbitals at those > higher energies (see my case.in1 below). I also use LAPW basis instead > of APW (which is not flexible for delocalized states). But since wien2k > is restricted to one local basis for each atom, I can not increase > anymore. Why do you think that APW is not flexible for delocalized states I don't think this is true. If you just want states "a few eV" above EF, probably nothing is necessary, but eventually you could add a HDLO. Why do you think WIEN2k is restricted to one local basis function/atom ??? Since a couple of years one can add multiple LOs (see eg. the NMR code), but they have to be sufficiently separated in energy . As a result, WIEN2k gave me > FERMI - Error. The program stops at LAPW2, with uplapw2.error as > Error in LAPW2 > 'FERMI' - EFERMI OUT OF ENERGY RANGE > 'FERMI' - STOP IN EFI > 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 > 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 > 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 > 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 > 'FERMI' - ADD 69.72319 > 'FERMI' - SOS 0..........000 > 'FERMI' - NOS *
Re: [Wien] parallel ssh error
Respected Sir, As per Your suggestion I have done the single process with
one iteration successfully encountered no issue in all the nodes. However
in parallel running facing the same error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
Parallel.scf1_1: No such file or directory.
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
LAPW0 END
hup: Command not found.
Previously I was doing a mistake with user name and home directory now
in all the pc the user name and the home directory is same
(/home/vlsi) is same and the working directory is accessible from
every node.
(ls -l $WIENROOT/lapw1c
-rwxr-xr-x 1 vlsi vlsi 2151824 Sep 26 02:41 /servernode01/lapw1c) this
reflects in all the pcs.
On Thu, Sep 26, 2019 at 1:27 PM Peter Blaha
wrote:
> First of all, one of the errors was: lapw1c: command not found
>
> You showed us only the existence of "lapw1", not "lapw1c" with the ls
> commands.
>
> However, since you also have: fixerror_lapw: command not found
>
> I don't think that this is the problem.
>
> -
> I'm more concerned about the different usernames/owners of lapw1 on
> different computers.
> It is not important who owns $WIENROOT/*, as long as everybody has r-x
> permissions.
>
> However, what is your username and your home-directory on the different
> machines ? It must be the same ! And do you have access to the actual
> working directory ?
> In what directory did you start the calculations?
> Is it a directory called "Parallel" ? What is the full path of that on
> every computer (/casenode1/Parallel ?)
> --
>
> First check would be:
>
> On vlsi1 change into the working directory (Parallel ?) and run one
> iteration without parallelization: run -i 1
>
> then login to ssh vsli2 (passwordless), cd into "Parallel" and do
> another non-parallel cycle. Does it work ?
> ---
>
>
> On 9/26/19 11:48 AM, Indranil mal wrote:
> > Dear developers and users
> > I have 5 individual Linux
> > (Ubuntu) pc with intel i7 octa core processors and 16GB RAM in each
> > connected via a 1GBps LAN. password less ssh working properly. I have
> > installed WIEN2K 19 in the one machine (M1 server) in the directory
> > "/servernode1" and the case directory is "/casenode1" and through NFS I
> > have mounted the "servernode1", and "casenode1" in other four pcs with
> > same name local folders ("servernode1", and "casenode1") in them. I have
> > installed ,intel compilers, libxc, fftw, elpa in all the nodes
> > individually. I have manually edited the bash file $WIENROOT path and
> > case directory and the WIEN2K options file. Keep all the value same in
> > all the client nodes as it is in the server node.
> >
> > alias cdw="cd /casenode1"
> > export OMP_NUM_THREADS=4
> > #export LD_LIBRARY_PATH=.
> > export EDITOR="emacs"
> > export SCRATCH=./
> > export WIENROOT=/servernode1
> > export W2WEB_CASE_BASEDIR=/casenode1
> > export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
> >
> > Now when I am doing parallel calculations with all the client nodes in
> > machine file ,
> > # k-points are left, they will be distributed to the
> residual-machine_name.
> > #
> > 1:vlsi1
> > 1:vlsi2
> > 1:vlsi3
> > 1:vlsi4
> >
> > granularity:1
> > extrafine:1
> > #
> >
> >
> > and getting the following error
> >
> > grep: *scf1*: No such file or directory
> > cp: cannot stat '.in.tmp': No such file or directory
> > FERMI - Error
> > grep: *scf1*: No such file or directory
> > Parallel.scf1_1: No such file or directory.
> > bash: fixerror_lapw: command not found
> > bash: lapw1c: command not found
> > bash: fixerror_lapw: command not found
> > bash: lapw1c: command not found
> > LAPW0 END
> > hup: Command not found.
> >
> > ###Error file lapw2 error
> > 'LAPW2' - can't open unit: 30
> > 'LAPW
Re: [Wien] parallel ssh error
Ok. So the problem seems to be that in your linux the ssh does not
send/accept the "environment".
What do you get with:
ssh vsli2 'echo $WIENROOT'
If you have root permissions, I suggest to do the following:
At least on my Linux (Suse) there is a /etc/ssh directory, with files
ssh_config and sshd_config.
Edit these files and add lines:
SendEnv * # in ssh_config
AcceptEnv *# in sshd_config
On 9/27/19 11:20 AM, Indranil mal wrote:
Respected Sir, As per Your suggestion I have done the single process
with one iteration successfully encountered no issue in all the nodes.
However in parallel running facing the same error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
Parallel.scf1_1: No such file or directory.
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
LAPW0 END
hup: Command not found.
Previously I was doing a mistake with user name and home directory now in all
the pc the user name and the home directory is same (/home/vlsi) is same and
the working directory is accessible from every node.
(ls -l $WIENROOT/lapw1c
-rwxr-xr-x 1 vlsi vlsi 2151824 Sep 26 02:41 /servernode01/lapw1c) this reflects
in all the pcs.
On Thu, Sep 26, 2019 at 1:27 PM Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
First of all, one of the errors was: lapw1c: command not found
You showed us only the existence of "lapw1", not "lapw1c" with the ls
commands.
However, since you also have: fixerror_lapw: command not found
I don't think that this is the problem.
-
I'm more concerned about the different usernames/owners of lapw1 on
different computers.
It is not important who owns $WIENROOT/*, as long as everybody has r-x
permissions.
However, what is your username and your home-directory on the different
machines ? It must be the same ! And do you have access to the actual
working directory ?
In what directory did you start the calculations?
Is it a directory called "Parallel" ? What is the full path of that on
every computer (/casenode1/Parallel ?)
--
First check would be:
On vlsi1 change into the working directory (Parallel ?) and run one
iteration without parallelization: run -i 1
then login to ssh vsli2 (passwordless), cd into "Parallel" and do
another non-parallel cycle. Does it work ?
---
On 9/26/19 11:48 AM, Indranil mal wrote:
> Dear developers and users
> I have 5 individual Linux
> (Ubuntu) pc with intel i7 octa core processors and 16GB RAM in each
> connected via a 1GBps LAN. password less ssh working properly. I
have
> installed WIEN2K 19 in the one machine (M1 server) in the directory
> "/servernode1" and the case directory is "/casenode1" and
through NFS I
> have mounted the "servernode1", and "casenode1" in other four pcs
with
> same name local folders ("servernode1", and "casenode1") in them.
I have
> installed ,intel compilers, libxc, fftw, elpa in all the nodes
> individually. I have manually edited the bash file $WIENROOT
path and
> case directory and the WIEN2K options file. Keep all the value
same in
> all the client nodes as it is in the server node.
>
> alias cdw="cd /casenode1"
> export OMP_NUM_THREADS=4
> #export LD_LIBRARY_PATH=.
> export EDITOR="emacs"
> export SCRATCH=./
> export WIENROOT=/servernode1
> export W2WEB_CASE_BASEDIR=/casenode1
> export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
>
> Now when I am doing parallel calculations with all the client
nodes in
> machine file ,
> # k-points are left, they will be distributed to the
residual-machine_name.
> #
> 1:vlsi1
> 1:vlsi2
> 1:vlsi3
> 1:vlsi4
>
> granularity:1
> extrafine:1
> #
>
>
> and getting the following error
>
> grep: *scf1*: No such file or directory
> cp: cannot stat '.in.tmp': No such file or directory
Re: [Wien] parallel ssh error
Respected Sir, In my linux(Ubuntu 18.04 LTS) in ssh_config, and in sshd_config there are two line already "SendEnv LANG LC_*" "AcceptEnv LANG LC_*" respectively. However, ssh vsli1 'echo $WIENROOT' gives nothing (blank). The command ssh vsli1 'pwd $WIENROOT' print "/home/vlsi" the common home directory and ssh vlsi1 "env" SSH_CONNECTION=172.27.46.251 44138 172.27.46.233 22 LANG=en_IN XDG_SESSION_ID=47 USER=niel PWD=/home/niel HOME=/home/niel SSH_CLIENT=172.27.46.251 44138 22 LC_NUMERIC=POSIX MAIL=/var/mail/niel SHELL=/bin/bash SHLVL=1 LANGUAGE=en_IN:en LOGNAME=niel DBUS_SESSION_BUS_ADDRESS=unix:path=/run/user/1000/bus XDG_RUNTIME_DIR=/run/user/1000 PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games _=/usr/bin/env this is similar as server, and other nodes. Sir After changing the parallel option file in $WIENROOT in server to setenv TASKSET *"yes" from "no"* if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1 if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv DELAY 0.1 setenv SLEEPY 1 setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_" setenv CORES_PER_NODE 1 the error is not coming but the program is not increasing steps after lapw0 it stuck in lapw1 what should be the parallel option file in server and all client node? On Fri, Sep 27, 2019 at 12:05 PM Peter Blaha wrote: > Ok. So the problem seems to be that in your linux the ssh does not > send/accept the "environment". > > What do you get with: > > ssh vsli2 'echo $WIENROOT' > > If you have root permissions, I suggest to do the following: > > At least on my Linux (Suse) there is a /etc/ssh directory, with files > > ssh_config and sshd_config. > > Edit these files and add lines: > SendEnv * # in ssh_config > AcceptEnv *# in sshd_config > > > > On 9/27/19 11:20 AM, Indranil mal wrote: > > Respected Sir, As per Your suggestion I have done the single process > > with one iteration successfully encountered no issue in all the nodes. > > However in parallel running facing the same error > > > > grep: *scf1*: No such file or directory > > cp: cannot stat '.in.tmp': No such file or directory > > FERMI - Error > > grep: *scf1*: No such file or directory > > Parallel.scf1_1: No such file or directory. > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > bash: fixerror_lapw: command not found > > bash: lapw1c: command not found > > LAPW0 END > > hup: Command not found. > > > > Previously I was doing a mistake with user name and home directory now > in all the pc the user name and the home directory is same (/home/vlsi) is > same and the working directory is accessible from every node. > > > > (ls -l $WIENROOT/lapw1c > > -rwxr-xr-x 1 vlsi vlsi 2151824 Sep 26 02:41 /servernode01/lapw1c) this > reflects in all the pcs. > > > > > > > > > > On Thu, Sep 26, 2019 at 1:27 PM Peter Blaha > > mailto:pbl...@theochem.tuwien.ac.at>> > wrote: > > > > First of all, one of the errors was: lapw1c: command not found > > > > You showed us only the existence of "lapw1", not "lapw1c" with the ls > > commands. > > > > However, since you also have: fixerror_lapw: command not found > > > > I don't think that this is the problem. > > > > - > > I'm more concerned about the different usernames/owners of lapw1 on > > different computers. > > It is not important who owns $WIENROOT/*, as long as everybody has > r-x > > permissions. > > > > However, what is your username and your home-directory on the > different > > machines ? It must be the same ! And do you have access to the actual > > working directory ? > > In what directory did you start the calculations? > > Is it a directory called "Parallel" ? What is the full path of that > on > > every computer (/casenode1/Parallel ?) > > -- > > > > First check would be: > > > &
[Wien] MPI problems
Dear Wien2k users I am experiencing some problems trying to run an mpi calculation on our cluster. I am using the version 10.1 (Release 7/6/2010) with openmi and the intel compiler. I end up with errors in the dayfile and in the error file (see below). Here is my .machines file : lapw0:node046.cm.cluster node046.cm.cluster node046.cm.cluster node046.cm.cluster 1:node046.cm.cluster node046.cm.cluster node046.cm.cluster node046.cm.cluster granularity:1 extrafine:1 I would appreciate any help. Thanks in advance, L. Chaput lapw0 -p(23:43:38) starting parallel lapw0 at Tue Jan 18 23:43:38 CET 2011 .machine0 : 4 processors 3.906u 0.165s 0:02.14 189.7%0+0k 0+0io 24pf+0w lapw1 -p (23:43:40) starting parallel lapw1 at Tue Jan 18 23:43:40 CET 2011 - starting parallel LAPW1 jobs at Tue Jan 18 23:43:40 CET 2011 Tue Jan 18 23:43:40 CET 2011 - Setting up case bi for parallel execution Tue Jan 18 23:43:40 CET 2011 - of LAPW1 Tue Jan 18 23:43:40 CET 2011 - running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine set Tue Jan 18 23:43:40 CET 2011 - klist: 116 Tue Jan 18 23:43:40 CET 2011 - machines:node046.cm.cluster node046.cm.cluster node046.cm.cluster node046.cm.cluster Tue Jan 18 23:43:40 CET 2011 - procs: 1 Tue Jan 18 23:43:40 CET 2011 - weigh(old): 1 Tue Jan 18 23:43:40 CET 2011 - sumw:1 Tue Jan 18 23:43:40 CET 2011 - granularity: 1 Tue Jan 18 23:43:40 CET 2011 - weigh(new): 116 Tue Jan 18 23:43:40 CET 2011 - Splitting bi.klist.tmp into junks .machinetmp 1 number_of_parallel_jobs prepare 1 on node046.cm.cluster Tue Jan 18 23:43:40 CET 2011 - Creating klist 1 waiting for all processes to complete Tue Jan 18 23:43:42 CET 2011 - all processes done. Tue Jan 18 23:43:43 CET 2011 - CPU TIME summary: Tue Jan 18 23:43:43 CET 2011 - node046.cm.cluster node046.cm.cluster node046.cm.cluster node046.cm.cluster(116) Child id 3 SIGSEGV, contact developers Child id 1 SIGSEGV, contact developers Child id 2 SIGSEGV, contact developers Child id 0 SIGSEGV, contact developers 0.080u 0.077s 0:01.13 13.2% 0+0k 0+0io 16pf+0w Summary of lapw1para: node046.cm.clusterk=0 user=0 wallclock=6960 0.122u 0.397s 0:03.22 15.8% 0+0k 0+0io 16pf+0w lapw2 -p(23:43:43) running LAPW2 in parallel mode ** LAPW2 crashed! 0.029u 0.085s 0:00.12 83.3% 0+0k 0+0io 0pf+0w error: command /CALCULS/lchaput/code/wien2k/lapw2para lapw2.def failed stop error +++ And this in the error file. LAPW0 END LAPW0 END LAPW0 END LAPW0 END .machinetmp222: No such file or directory w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault -- MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD with errorcode 8292600. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -- -- mpirun has exited due to process rank 1 with PID 24638 on node node046 exiting without calling finalize. This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -- [node046:24635] 3 more processes have sent help message help-mpi-api.txt / mpi-abort [node046:24635] Set MCA parameter orte_base_help_aggregate to 0 to see all help / error messages w2k_dispatch_signal(): received: Terminated bi.scf1_1: No such file or directory. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory
Re: [Wien] problem in parallel mode calculation
The .machines file looks fine to me, but one of the others might see something that I didn't notice (besides the WIEN2k command not being there at the bottom of the file - likely missed in the copy and paste). The main problem seems to the "bash: lapw1: command not found" unless something happened earlier that is not shown. Tracking down parallel error messages is more complicated. Unlike a serial calculation that can output the standard output and error to the display of a terminal on a desktop, a parallel calculation on a cluster with a queue system can put them in a standard output (-o) and standard error file (-e) or a combined output/error file (-j) with user specified name(s) [1,2]. They can also be written to the hidden dot files like .time* or .stdout* as mentioned before [3,4,5]. The "lapw1: command not found" might be because $WIENROOT didn't get added to the PATH on one of the nodes [ http://www.supercluster.org/pipermail/torqueusers/2010-March/010143.html ]. Did you try checking if the path to WIEN2k is in the PATH, such as PBS_O_PATH with qstat -f jobid [ http://stackoverflow.com/questions/21248406/sleep-command-not-found-in-torque-pbs-but-works-in-shell ]. Did you try to ssh into all 8 nodes and see if you can see lapw1 on each node? For example, ssh n024 ls -l $WIENROOT/lapw1 ssh n225 ls -l $WIENROOT/lapw1 ... Above, I'm just guessing about the commands/configuration for your system, but the administrator or helpdesk for your cluster should know everything about your system and be able to help you much better with resolving the command not found error. [1] http://beige.ucs.indiana.edu/I590/node39.html [2] https://wikis.nyu.edu/display/NYUHPC/Tutorial+-+Submitting+a+job+using+qsub [3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13598.html [4] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14148.html [5] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-March/026109.html On 3/13/2017 1:25 PM, shaymlal dayananda wrote: Dear developers and users I was trying to do a volume optimization and scf calculation with spin polarization in parallel mode. But my both the jobs crashes and I got the following error file. However both cases run correctly when parallel mode is removed. 'LAPW2' - can't open unit: 30 'LAPW2' -filename: case.energyup_1 ** testerror: Error in Parallel LAPW2 . Also in STDOUT , I see the following particular errors. ( ... bash: lapw1: command not found ... . FERMI - Error grep: *scf1dn*: No such file or directory 0.381u 0.507s 1:12.66 1.2%0+0k 128+1736io 1pf+0w Test-TiC-VOl-parallel.scf1dn_1: No such file or directory. . I copied my machine file and the job file here. But I think this is not correct and I am not sure whether I needs to have lines for lapw2 and lapwsp separately. Any help to get corrected this is highly appreciated. ".machnes" file . # lapw0:n024 n225 n220 n218 n045 n044 n043 n043 1:n024 1:n225 1:n220 1:n218 1:n045 1:n044 1:n043 1:n043 granularity:1 extrafine:1 .. job file is copied below. # example for 8 nodes #PBS -l procs=8 #PBS -l pmem=2048mb #PBS -l walltime=4:00:00 module load wien2k # change into your working directory cd $PBS_O_WORKDIR #start creating .machines cat $PBS_NODEFILE |cut -c1-6 >.machines_current aa=`cat .machines_current | wc -l` echo '#' > .machines # example for an MPI parallel lapw0 echo -n 'lapw0:' >> .machines i=1 while [ $i -lt $aa ] do echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines i=$((i+1)) done echo `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines #example for k-point parallel lapw1/2 i=1 while [ $i -le $aa ] do echo -n '1:' >>.machines head -$i .machines_current |tail -1 >> .machines i=$((i+1)) done echo 'granularity:1' >>.machines echo 'extrafine:1' >>.machines #define here your WIEN2k command Thank you Chami ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in WIENNCM running in parallel mode
Sorry, I currently don't know the answer to your question. Maybe someone else does. I don't know what version of WIEN2k that the WIENncm was branched and then modified from or what the last WIEN2k version it was kept up to date with. The WIENncm page [ http://susi.theochem.tuwien.ac.at/reg_user/ncm/ ] shows the publication to cite being in 2004. So it could be using code as old or older then the latest WIEN2k version that existed in 2004. Though, the WIENNCM/DOC/ncmdoc.pdf file is dated 2006. So it may contain WIEN2k code as new as 2006. Therefore, the WIENncm code might suffer from the same WIEN2k bugs found since 2006: http://susi.theochem.tuwien.ac.at/reg_user/updates/ Perhaps the problem is caused by a possible bug in the lapw1cpara script similar to what was reported for the lapw1para script in the 2009 post at: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01365.html Maybe you could try the proposed fix to see if it resolves the problem or not, which I think was given in the post at: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01385.html You could also give the lapw1cpara script from WIEN2k 17.1 a try, but it might be that it has new changes making it not compatible with WIENncm. On 9/8/2017 12:00 AM, Jianpeng Liu wrote: Dear Gavin, Thank you for your prompt replay. I have checked that energy_1 has been properly generated. The lapw2.error says: 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! I have generated the k mesh using initncm, and set the total number of k points in BZ as 216 (the system is body-centered tetragonal, and there is no symmetry of the magnetic state, so there is also 216 k points in the irreducible BZ). I set up the .machines file to divide the 216 points to 12 processors, 18 k points for each processor. Then there is the problem: there are 18 k points in case.klist_1 ... case.klist_11, but in case.klist_12, there are only 16 k points, i.e., 2 kpoints are just missing. This is probably why the system complains with the k point error? Later I tried to change the method of determining the Fermi level from the linear-tetrahedra method to Gaussian smearing, with eval=0.0005Ry, then everything works. Still, two k points are missing in case.klist_12, but now the calculation runs well with 12 processors. Can I ask why the linear tetrahedra method fails, and why the two k points are missing? Best, Jianpeng On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo <gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>> wrote: You might try checking the lapw2.error file. Does it show a problem with the case.energy_1 file like in the post at: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html> If you have that same error, it might be that lapw1 failed in generating the case.energy_1. There are other files you may need to look for error messages in as mentioned before in the mailing list archive [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html> ]. On 9/7/2017 5:32 PM, Jianpeng Liu wrote: Dear Wien2k/Wienncm users and developers, I am learning to use wienncm to run some noncollinear-magnetism calculations. I have compiled the code without any error report, and the code runs well in serial mode. But if I run the same calculation in parallel mode, the calculation is always aborted at the lapw2 step, and I got the following error: FERMI - Error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory The following is the .machine file: granularity:1 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 1:node91 I would appreciate your help. Best, Jianpeng ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in WIENNCM running in parallel mode
Dear Gavin, Thank you for the helpful link! I think that's the bug! Indeed I have fixed a bug of wienncm by modifying the lines related to block size in zhcgst.f (SRC_lapw1), but here is one more... It seems to me WIENncm is really out-of-dated, and there are quite a few bugs to be fixed. I am using it because I thought it allows one to couple external magnetic field to orbital magnetic moments by adding orbital potentials, so I want to make sure here: Is it true that WIENncm allows the coupling between external magnetic field and the *orbital* magnetic moment? And one more question, for body-centered tetragonal system, is it possible to plot Fermi-surface? Since WIENncm is too old, I can not assume that it has the features of the latest WIEN2k. If it doesn't do these things, then I will switch to some other codes. Thanks again for the help. Jianpeng On Thu, Sep 7, 2017 at 11:00 PM, Jianpeng Liu <ljp198...@gmail.com> wrote: > Dear Gavin, > > Thank you for your prompt replay. I have checked that energy_1 has been > properly generated. The lapw2.error says: > 'FERMI' - number of k-points inconsistent when reading kgen > 'FERMI' - check IN1 and KGEN files! > > I have generated the k mesh using initncm, and set the total number of k > points in BZ as 216 (the system is body-centered tetragonal, and there is > no symmetry of the magnetic state, so there is also 216 k points in the > irreducible BZ). I set up the .machines file to divide the 216 points to 12 > processors, 18 k points for each processor. Then there is the problem: > there are 18 k points in case.klist_1 ... case.klist_11, but in > case.klist_12, there are only 16 k points, i.e., 2 kpoints are just > missing. This is probably why the system complains with the k point error? > > Later I tried to change the method of determining the Fermi level from the > linear-tetrahedra method to Gaussian smearing, with eval=0.0005Ry, then > everything works. Still, two k points are missing in case.klist_12, but now > the calculation runs well with 12 processors. Can I ask why the linear > tetrahedra method fails, and why the two k points are missing? > > Best, > Jianpeng > > > > On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> You might try checking the lapw2.error file. Does it show a problem with >> the case.energy_1 file like in the post at: >> >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >> /msg07963.html >> >> If you have that same error, it might be that lapw1 failed in generating >> the case.energy_1. There are other files you may need to look for error >> messages in as mentioned before in the mailing list archive [ >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >> /msg15549.html ]. >> >> >> On 9/7/2017 5:32 PM, Jianpeng Liu wrote: >> >> Dear Wien2k/Wienncm users and developers, >> >> I am learning to use wienncm to run some noncollinear-magnetism >> calculations. I have compiled the code without any error report, and the >> code runs well in serial mode. But if I run the same calculation in >> parallel mode, the calculation is always aborted at the lapw2 step, and I >> got the following error: >> >> FERMI - Error >> cp: cannot stat `.in.tmp': No such file or directory >> rm: cannot remove `.in.tmp': No such file or directory >> rm: cannot remove `.in.tmp1': No such file or directory >> >> The following is the .machine file: >> >> granularity:1 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> 1:node91 >> >> I would appreciate your help. >> >> Best, >> Jianpeng >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] System configuration
Keep in mind that with 12 total cores [1], you might see little to no
benefit from using mpi parallel with the computer (single node) that you
have.
You probably saw the siteconfig message:
Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run
finegrained parallel?
This is useful only for BIG cases (50 atoms and more / unit cell)
and your HARDWARE has at least 16 cores (or is a cluster with
Infiniband)
There is also the posts in the mailing list archive about the need for a
Gb or Infiniband network for mpi parallel [2-4].
The "command not found" errors that you have are most likely because
mpirun does not load your .bashrc environment settings for WIENROOT when
ssh connects with a non-interactive shell login. One solution might be
to comment out the non-interative lines [5] in your .bashrc, for example:
# If not running interactively, don't do anything
#case $- in
# *i*) ;;
# *) return;;
#esac
However, changing the parallel_options file settings in your case should
be the better solution. The file should be located in your WIENROOT
directory.
Sorry, I had you set the values to those that are typically used for a
cluster supercomputer [6] that mpi parallel is used on.
For your PC system, I think you should adjust parallel_options in a text
editor (e.g., gedit) to:
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
or you could select Configure Parallel Execution like you did before [7]
to have siteconfig set those by specifying:
Shared Memory Architecture? (y/N):y
From the output in your case.dayfile, it looks like your .machines file
is configured [8] for k-point parallel with two cores. Probably it
contains something like:
1:localhost
1:localhost
granularity:1
extrafine:1
To use mpi parallel, you need to change it [9]. An example of .machines
with four cores:
1:localhost:4
granularity:1
extrafine:1
If you want dstart and lapw0 to be parallel too in addition to lapw1 and
lapw2, then you need to adjust the .machines further according to the
WIEN2k usersguide.
You'll have to do your own testing for your system to see if k-point or
mpi parallel is faster [10]. Using OMP_NUM_THREAD might also be more
beneficial than mpi having so few nodes and processors [11].
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18649.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13632.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html
[4]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17970.html
[5]
https://unix.stackexchange.com/questions/257571/why-does-bashrc-check-whether-the-current-shell-is-interactive
[6] https://en.wikipedia.org/wiki/Supercomputer
[7]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
[8] http://www.wien2k.at/reg_user/faq/ecss_hliu_051012.pdf
[9]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00985.html
[10]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08702.html
[11]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00992.html
On 5/30/2019 12:42 PM, Indranil mal wrote:
After following the references now getting the following error
> stop error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop";
rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
[2] - Done ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop";
rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
LAPW0 END
LAPW0 END
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Re: [Wien] parallel ssh error
First of all, one of the errors was: lapw1c: command not found
You showed us only the existence of "lapw1", not "lapw1c" with the ls
commands.
However, since you also have: fixerror_lapw: command not found
I don't think that this is the problem.
-
I'm more concerned about the different usernames/owners of lapw1 on
different computers.
It is not important who owns $WIENROOT/*, as long as everybody has r-x
permissions.
However, what is your username and your home-directory on the different
machines ? It must be the same ! And do you have access to the actual
working directory ?
In what directory did you start the calculations?
Is it a directory called "Parallel" ? What is the full path of that on
every computer (/casenode1/Parallel ?)
--
First check would be:
On vlsi1 change into the working directory (Parallel ?) and run one
iteration without parallelization: run -i 1
then login to ssh vsli2 (passwordless), cd into "Parallel" and do
another non-parallel cycle. Does it work ?
---
On 9/26/19 11:48 AM, Indranil mal wrote:
Dear developers and users
I have 5 individual Linux
(Ubuntu) pc with intel i7 octa core processors and 16GB RAM in each
connected via a 1GBps LAN. password less ssh working properly. I have
installed WIEN2K 19 in the one machine (M1 server) in the directory
"/servernode1" and the case directory is "/casenode1" and through NFS I
have mounted the "servernode1", and "casenode1" in other four pcs with
same name local folders ("servernode1", and "casenode1") in them. I have
installed ,intel compilers, libxc, fftw, elpa in all the nodes
individually. I have manually edited the bash file $WIENROOT path and
case directory and the WIEN2K options file. Keep all the value same in
all the client nodes as it is in the server node.
alias cdw="cd /casenode1"
export OMP_NUM_THREADS=4
#export LD_LIBRARY_PATH=.
export EDITOR="emacs"
export SCRATCH=./
export WIENROOT=/servernode1
export W2WEB_CASE_BASEDIR=/casenode1
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
Now when I am doing parallel calculations with all the client nodes in
machine file ,
# k-points are left, they will be distributed to the residual-machine_name.
#
1:vlsi1
1:vlsi2
1:vlsi3
1:vlsi4
granularity:1
extrafine:1
#
and getting the following error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
Parallel.scf1_1: No such file or directory.
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
LAPW0 END
hup: Command not found.
###Error file lapw2 error
'LAPW2' - can't open unit: 30
'LAPW2' - filename: Parallel.energy_1
** testerror: Error in Parallel LAPW2
I have checked the with " ls -l $WIENROOT/lapw1" as suggested in the
previous mailing list and got the
-rwxr-xr-x 1 vlsi vlsi 2139552 Sep 26 02:41 /servernode1/lapw1 for
server (vlsi is the user name in server)
-rwxr-xr-x 1 vlsi1 vlsi1 2139552 Sep 26 02:41 /servernode1/lapw1 (in
node1 the user name is vlsi1)
-rwxr-xr-x 1 vlsi2 vlsi2 2139552 Sep 26 02:41 /servernode1/lapw1 (in
node2 the user name is vlsi2)
please help
thanking you
Indranil
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--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] parallel ssh error
I had noticed that ssh vlsi1 'echo $WIENROOT/lapw*' seems to pick up the local environment. Since you are interested in the remote environment, make sure you issue them as separate commands [1] for vlsi1, vlsi2, vlsi3, and vlsi4: ssh vlsi1 echo $WIENROOT/lapw* exit ssh vlsi4 echo $WIENROOT/lapw* exit If the ssh_config and in sshd_config approach is not working. Did you also try the alternative .bashrc approach [2] and also check that it is not a non-interactive shell login issue [3]? Check .bashrc locally: username@computername:~$ grep "export WIENROOT" ~/.bashrc export WIENROOT=/home/username/WIEN2k Check .bashrc remotely for vlsi1, vlsi2, vlsi3, and vlsi4: username@computername:~$ ssh vlsi1 ... username@computername:~$ grep "export WIENROOT" ~/.bashrc export WIENROOT=/home/username/WIEN2k username@computername:~$ exit logout Connection to vlsi1 closed. ... username@computername:~$ ssh vlsi4 ... username@computername:~$ grep "export WIENROOT" ~/.bashrc export WIENROOT=/home/username/WIEN2k username@computername:~$ exit logout Connection to vlsi4 closed. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19057.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19053.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18685.html On 9/29/2019 11:16 AM, Indranil mal wrote: Now echo $WIENROOT is giving the $WIENROOT location. echo $WIENROOT/lapw* /home/username/WIEN2K/lapw0 /home/username/WIEN2K/lapw0_mpi /home/username/WIEN2K/lapw0para /home/username/WIEN2K/lapw0para_lapw /home/username/WIEN2K/lapw1 /home/username/WIEN2K/lapw1c /home/username/WIEN2K/lapw1c_mpi /home/username/WIEN2K/lapw1cpara /home/username/WIEN2K/lapw1_mpi /home/username/WIEN2K/lapw1para /home/username/WIEN2K/lapw1para_lapw /home/username/WIEN2K/lapw2 /home/username/WIEN2K/lapw2c /home/username/WIEN2K/lapw2c_mpi /home/username/WIEN2K/lapw2cpara /home/username/WIEN2K/lapw2_mpi /home/username/WIEN2K/lapw2para /home/username/WIEN2K/lapw2para_lapw /home/username/WIEN2K/lapw3 /home/username/WIEN2K/lapw3c /home/username/WIEN2K/lapw5 /home/username/WIEN2K/lapw5c /home/username/WIEN2K/lapw7 /home/username/WIEN2K/lapw7c /home/username/WIEN2K/lapwdm /home/username/WIEN2K/lapwdmc /home/username/WIEN2K/lapwdmcpara /home/username/WIEN2K/lapwdmpara /home/username/WIEN2K/lapwdmpara_lapw /home/username/WIEN2K/lapwso /home/username/WIEN2K/lapwsocpara /home/username/WIEN2K/lapwso_mpi /home/username/WIEN2K/lapwsopara /home/username/WIEN2K/lapwsopara_lapw ssh vlsi1 'echo $WIENROOT/lapw*' /home/username/WIEN2K/lapw0 /home/username/WIEN2K/lapw0_mpi /home/username/WIEN2K/lapw0para /home/username/WIEN2K/lapw0para_lapw /home/username/WIEN2K/lapw1 /home/username/WIEN2K/lapw1c /home/username/WIEN2K/lapw1c_mpi /home/username/WIEN2K/lapw1cpara /home/username/WIEN2K/lapw1_mpi /home/username/WIEN2K/lapw1para /home/username/WIEN2K/lapw1para_lapw /home/username/WIEN2K/lapw2 /home/username/WIEN2K/lapw2c /home/username/WIEN2K/lapw2c_mpi /home/username/WIEN2K/lapw2cpara /home/username/WIEN2K/lapw2_mpi /home/username/WIEN2K/lapw2para /home/username/WIEN2K/lapw2para_lapw /home/username/WIEN2K/lapw3 /home/username/WIEN2K/lapw3c /home/username/WIEN2K/lapw5 /home/username/WIEN2K/lapw5c /home/username/WIEN2K/lapw7 /home/username/WIEN2K/lapw7c /home/username/WIEN2K/lapwdm /home/username/WIEN2K/lapwdmc /home/username/WIEN2K/lapwdmcpara /home/username/WIEN2K/lapwdmpara /home/username/WIEN2K/lapwdmpara_lapw /home/username/WIEN2K/lapwso /home/username/WIEN2K/lapwsocpara /home/username/WIEN2K/lapwso_mpi /home/username/WIEN2K/lapwsopara /home/username/WIEN2K/lapwsopara_lapw However getting the same error > stop error grep: *scf1*: No such file or directory cp: cannot stat '.in.tmp': No such file or directory FERMI - Error grep: *scf1*: No such file or directory Parallel.scf1_1: No such file or directory. bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found LAPW0 END hup: Command not found. and lapw2 error file 'LAPW2' - can't open unit: 30 'LAPW2' - filename: Parallel.energy_1 ** testerror: Error in Parallel LAPW2 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] MPI error
Dear Prof. Peter Blaha and WIEN2k users, Thank you. Now my .machines file is: lapw0:e0591:4 1:e0591:4 1:e0591:4 granularity:1 extrafine:1 I have installed WIEN2k in my user in the cluster. When I use this script “srun --pty /bin/bash” then it goes to one node of the cluster, the “ls -als $WIENROOT/lapw0”, “x lapw0” and “lapw0 lapw0.def” commands are executed but, “x lapw0 –p” is not executed. The following error appears: There are not enough slots available in the system to satisfy the 4 slots that were requested by the application: /home/users/mollabashi/v19.2/lapw0_mpi Either request fewer slots for your application, or make more slots available for use. A "slot" is the Open MPI term for an allocatable unit where we can launch a process. The number of slots available are defined by the environment in which Open MPI processes are run: 1. Hostfile, via "slots=N" clauses (N defaults to number of processor cores if not provided) 2. The --host command line parameter, via a ":N" suffix on the hostname (N defaults to 1 if not provided) 3. Resource manager (e.g., SLURM, PBS/Torque, LSF, etc.) 4. If none of a hostfile, the --host command line parameter, or an RM is present, Open MPI defaults to the number of processor cores In all the above cases, if you want Open MPI to default to the number of hardware threads instead of the number of processor cores, use the --use-hwthread-cpus option. Alternatively, you can use the --oversubscribe option to ignore the number of available slots when deciding the number of processes to launch. -- [1]Exit 1mpirun -np 4 -machinefile .machine0 /home/users/mollabashi/v19.2/lapw0_mpi lapw0.def >> .time00 0.067u 0.091s 0:02.97 5.0% 0+0k 52272+144io 54pf+0w mollabashi@eagle:~/test1/cein$ cat .machines Sincerely yours, Leila Mollabashi On Sun, Apr 11, 2021 at 9:40 PM Peter Blaha wrote: > Your script is still wrong. > The .machines file should show: > > lapw0:e0150:4 > > not > lapw0:e0150 > :4 > > Therefore it tries to execute lapw0 instead of lapw0_mpi. > --- > Anyway, the first thing is to make the sequential wien2k running. You > claimed the WIENROOT is known in the batch job. > Please do: > ls -als $WIENROOT/lapw0 > > Does it have execute permission ? > > If yes, execute lapw0 explicitly: > > x lapw0 > > and a second time: > > lapw0 lapw0.def > > > Am 11.04.2021 um 13:17 schrieb leila mollabashi: > > Dear Prof. Peter Blaha, > > > > Thank you for your guides. You are right. I edited the script and added > > “source ~/.bashrc, echo 'lapw0:'`hostname`' :'$nproc >> .machines” to it. > > > > The crated .machines file is as follows: > > > > lapw0:e0150 > > > > :4 > > > > 1:e0150:4 > > > > 1:e0150:4 > > > > granularity:1 > > > > extrafine:1 > > > > The slurm.out file is: > > > > e0150 > > > > # .machines > > > > bash: lapw0: command not found > > > > real 0m0.001s > > > > user 0m0.001s > > > > sys 0m0.000s > > > > grep: *scf1*: No such file or directory > > > > grep: lapw2*.error: No such file or directory > > > >> stop error > > > > When I used the following commands: > > > > echo $WIENROOT > > which lapw0 > > which lapw0_mpi > > > > The following paths were printed: > > > > /home/users/mollabashi/v19.2 > > > > /home/users/mollabashi/v19.2/lapw0 > > > > /home/users/mollabashi/v19.2/lapw0_mpi > > > > But the error is still exists: > > > > bash: lapw0: command not found > > > > When I used your script in (faq page), one time the .machines file was > > generated. > > > > But it stopped due to an error. > > > > test.scf1_1: No such file or directory. > > > > grep: *scf1*: No such file or directory > > > > FERMI - Error > > > > When I loaded openmpi and ifort as well as icc in the script this error > > appeared: > > > >>SLURM_NTASKS_PER_NODE: Undefined variable. > > > > Every time after that the > > > >>SLURM_NTASKS_PER_NODE: Undefined variable > > > > error happened when I used your scripts without changing it. I have > > tried several times even in a new directory with no positive effect. > > > >>SLURM_NTASKS_PER_NODE: Undefined variable. > > > > Sincerely yours
Re: [Wien] ** testerror: Error in Parallel LAPW
Dear Professor Blaha,
thanks, I used PATH variable extension instead of linking;
it crashed with the message "Host key verification failed. "
Here the content of file
/lustre/ukt/milias/scratch/Wien2k_23.2_job.main.N1.n4.jid3009460/LvO2onQg/.machines:
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
Job is running on lxbk1177, with 8 cpus allocated;
and this is from log :
running x dstart :
starting parallel dstart at Tue 20 Jun 2023 05:16:21 PM CEST
.machine0 : processors
running dstart in single mode
STOP DSTART ENDS
10.249u 0.322s 0:11.19 94.3%0+0k 158496+101160io 437pf+0w
running 'run_lapw -p -ec 0.0001 -NI'
STOP LAPW0 END
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerr
or_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .
temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop >
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop >
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop >
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop >
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop >
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop >
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
Host key verification failed.
[1]Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop >
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop |
perl -e "print stderr " )
LvO2onQg.scf1_1: No such file or directory.
grep: *scf1*: No such file or directory
STOP FERMI - Error
cp: cannot stat '.in.tmp': No such file or directory
grep: *scf1*: No such file or directory
> stop error
file ":parallel"
starting parallel lapw1 at Tue 20 Jun 2023 05:17:08 PM CEST
lxbk1177(4) lxbk1177(3) lxbk1177(3) lxbk1177(3)
lxbk1177(3) lxbk1177(3) lxbk1177(3) l
xbk1177(3)Summary of lapw1para:
lxbk1177 k=25user=0 wallclock=0
<- done at Tue 20 Jun 2023 05:17:14 PM CEST
-
-> starting Fermi on lxbk1177 at Tue 20 Jun 2023 05:17:15 PM CEST
** LAPW2 crashed at Tue 20 Jun 2023 05:17:16
[Wien] There are no allocated resources for the application
Dear all, I compile wien2k 11 on linux centos 5.5 with icc , ifort 11.1, openmpi mpif90, and intel mkl with the following parameter: K1 Linux (Intel ifort 11.1 compiler + mkl ) O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/home/yljia/intel/Compiler/11.1/072/mkl/lib/em64t -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_openmpi_lp64 -L/home/yljia/compiler_library/fftw-2.1.5/lib/ -lfftw_mpi -lfftw $(R_LIBS) FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback MP MPIRUN commando: mpirun -np _NP_ --hostfile _HOSTS_ _EXEC_ The program can run in non parallel mode, k point paralle. But in mpi parallel mode , it has error messages in the following two files: 1. STDOUT: LAPW0 END LAPW0 END . LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END -- There are no allocated resources for the application /home/yljia/software/wien2k_11/lapw1_mpi that match the requested mapping: .machine5 Verify that you have mapped the allocated resources properly using the --host or --hostfile specification. -- LAPW1 END LAPW1 END -- There are no allocated resources for the application /home/yljia/software/wien2k_11/lapw1_mpi that match the requested mapping: .machine6 ... ... .machine8 Verify that you have mapped the allocated resources properly using the --host or --hostfile specification. -- FERMI - Error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory stop error 2. TiC.dayfile: Calculating TiC in /home/yljia/wien2k/TiC/testqsub/TiC on compute-0-12.local with PID 16027 using WIEN2k_11.1 (Release 14/6/2011) in /home/yljia/software/wien2k_11 start (Sat Aug 3 00:42:07 CST 2013) with lapw0 (40/99 to go) cycle 1 (Sat Aug 3 00:42:07 CST 2013) (40/99 to go) lapw0 -p(00:42:07) starting parallel lapw0 at Sat Aug 3 00:42:07 CST 2013 .machine0 : 16 processors 5.812u 22.540s 0:04.23 670.2% 0+0k 0+0io 205pf+0w lapw1 -p (00:42:11) starting parallel lapw1 at Sat Aug 3 00:42:12 CST 2013 - starting parallel LAPW1 jobs at Sat Aug 3 00:42:12 CST 2013 running LAPW1 in parallel mode (using .machines) 8 number_of_parallel_jobs compute-0-12 compute-0-12(32) 3.181u 0.181s 0:02.77 121.2% 0+0k 0+0io 33pf+0w compute-0-12 compute-0-12(32) 2.781u 0.117s 0:02.58 112.0% 0+0k 0+0io 18pf+0w compute-0-12 compute-0-12(32) 2.343u 0.089s 0:02.28 106.1% 0+0k 0+0io 17pf+0w compute-0-12 compute-0-12(32) 2.818u 0.126s 0:02.52 116.2% 0+0k 0+0io 17pf+0w compute-0-2 compute-0-2(32) 0.010u 0.012s 0:00.03 66.6%0+0k 0+0io 0pf+0w compute-0-2 compute-0-2(32) 0.009u 0.014s 0:00.03 33.3%0+0k 0+0io 0pf+0w compute-0-2 compute-0-2(32) 0.010u 0.020s 0:00.04 75.0%0+0k 0+0io 0pf+0w compute-0-2 compute-0-2(32) 0.012u 0.020s 0:00.04 75.0%0+0k 0+0io 0pf+0w Summary of lapw1para: compute-0-12 k=0 user=128wallclock=30.78 11.349u 1.617s 0:10.77 120.2% 0+0k 0+0io 85pf+0w lapw2 -p(00:42:22) running LAPW2 in parallel mode ** LAPW2 crashed! 0.076u 0.108s 0:00.20 85.0% 0+0k 0+0io 9pf+0w error: command /home/yljia/software/wien2k_11/lapw2para lapw2.def failed stop error The following is the shell script I submit. I have 2 nodes, and each has 8 cores[except the host node]: #!/bin/tcsh #$ -S /bin/tcsh #$ -N W2web_Job # MPIR_HOME from submitting environment #$ -v MPIR_HOME # needs in # $NSLOTS # the number of tasks to be used # $TMPDIR/machines # a valid machine file to be passed to mpirun #$ -cwd #$ -o job.out #$ -e job.err #$ -q parallel.q #$ -pe mpich 8 # mpich / jobs_per_node = number of nodes set mpijob=1 set jobs_per_node=8 setenv OMP_NUM_THREADS 1 setenv USE_REMOTE 0 echo Got $NSLOTS slots. job.out echo Got $NSLOTS slots. job.err pwd set proclist=`cat $TMPDIR/machines` set nproc=$NSLOTS echo $nproc nodes for this job: $proclist if( -e .proclist_tmp) rm .proclist_tmp if ($jobs_per_node != 8 ) then set j=1 while ($j = $nproc ) @ j1 = $j + $jobs_per_node
Re: [Wien] Wien2k stopped working
user=0 wallclock=1 0.132u 0.136s 0:04.75 5.4% 0+0k 4104+1688io 5pf+0w lapw2 -p -c (16:14:15) running LAPW2 in parallel mode ** LAPW2 crashed! 0.396u 0.016s 0:00.66 60.6% 0+0k 6424+11472io 1pf+0w error: command /home/ice/proj/proj546/ogando/Wien/Executaveis-13-OpenMPI/lapw2cpara -c lapw2.def failed stop error === lapw2.error (the only non empty case.error) Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: InPzb15InPwurt3-V2.energy_1 ** testerror: Error in Parallel LAPW2 === The standard output file OMP_NUM_THREADS = 12 - Inicio do job: Tue May 27 16:07:00 BRT 2014 Hostname: r1i0n15 PWD: /home/ice/proj/proj546/ogando/Wien/Calculos/InP/InPzbInPwurt/15camadasZB+3WZ/InPzb15InPwurt3-V2 0.000u 0.000s 0:00.05 0.0% 0+0k 8216+24io 1pf+0w LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END grep: .processes: No such file or directory InPzb15InPwurt3-V2.scf1_1: No such file or directory. grep: No match. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory stop error Final do job: Tue May 27 16:14:15 BRT 2014 - OMP_NUM_THREADS = 12 === My parallel_options file setenv TASKSET no setenv USE_REMOTE 1 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN /home/ice/proj/proj546/ogando/OpenMPIexec/bin/mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Wien2k stopped working
16:14:10 BRT 2014 - starting parallel LAPW1 jobs at Tue May 27 16:14:10 BRT 2014 running LAPW1 in parallel mode (using .machines) 12 number_of_parallel_jobs r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1) r1i0n15(1)Summary of lapw1para: r1i0n15 k=1 user=0 wallclock=1 0.132u 0.136s 0:04.75 5.4% 0+0k 4104+1688io 5pf+0w lapw2 -p -c (16:14:15) running LAPW2 in parallel mode ** LAPW2 crashed! 0.396u 0.016s 0:00.66 60.6% 0+0k 6424+11472io 1pf+0w error: command /home/ice/proj/proj546/ogando/Wien/Executaveis-13-OpenMPI/lapw2cpara -c lapw2.def failed stop error === lapw2.error (the only non empty case.error) Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: InPzb15InPwurt3-V2.energy_1 ** testerror: Error in Parallel LAPW2 === The standard output file OMP_NUM_THREADS = 12 - Inicio do job: Tue May 27 16:07:00 BRT 2014 Hostname: r1i0n15 PWD: /home/ice/proj/proj546/ogando/Wien/Calculos/InP/InPzbInPwurt/15camadasZB+3WZ/InPzb15InPwurt3-V2 0.000u 0.000s 0:00.05 0.0% 0+0k 8216+24io 1pf+0w LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END grep: .processes: No such file or directory InPzb15InPwurt3-V2.scf1_1: No such file or directory. grep: No match. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory stop error Final do job: Tue May 27 16:14:15 BRT 2014 - OMP_NUM_THREADS = 12 === My parallel_options file setenv TASKSET no setenv USE_REMOTE 1 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN /home/ice/proj/proj546/ogando/OpenMPIexec/bin/mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] MPI execution without any SSH access?
_$loop | perl -e "print stderr " )
[4] + 15090 Running ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
-f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " )
[3]Done ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
-f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[4] + Done ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
-f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop )
bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop
>> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " )
GaAs-Jan.scf1_1: No such file or directory.
0.132u 0.501s 0:02.52 25.0% 0+0k 1304+1048io 7pf+0w
grep: *scf1*: No such file or directory
setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
0.047u 0.086s 0:00.19 63.1% 0+0k 4488+200io 1pf+0w
--
Dr. Jan Oliver Oelerich
Faculty of Physics and Material Sciences Center
Philipps-Universität Marburg
Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany
Phone: +49 6421 2822260
Mail : jan.oliver.oeler...@physik.uni-marburg.de
Web : http://academics.oelerich.org
___
Wien mailing list
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] System configuration
compiled fftw with intel mpi and successfully compiled without any error.
After running a job in parallel scf GOT THE FOLLOWING ERROR
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop";
rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
Host key verification failed.
ssh_askpass: exec(/usr/bin/ssh-askpass): No such file or directory
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop";
rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
Host key verification failed.
ssh_askpass: exec(/usr/bin/ssh-askpass): No such file or directory
LAPW0 END
LAPW0 END
On Thu, May 30, 2019 at 6:29 AM Gavin Abo wrote:
> As mentioned in a previous post [1], it looks like ompi_mpi in the error
> messages indicate that your fftw3 was compiled with Open MPI instead of
> Intel MPI.
>
> If you have both Open MPI and Intel MPI on your system, you have to take
> care of the double ii's.
>
> Perhaps, you used mpicc for Open MPI [2] instead of mpiicc for Intel MPI
> [3] when you compiled fftw3 [4].
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13360.html
> [2] https://www.open-mpi.org/faq/?category=mpi-apps#general-build
> [3]
> https://software.intel.com/en-us/mpi-developer-guide-linux-compilers-support
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
>
>
> On 5/29/2019 11:25 AM, Indranil mal wrote:
>
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `bogosity_hook':
> api.c:(.text+0x20): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x44): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x73): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `nowisdom_hook':
> api.c:(.text+0x9d): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0xbc): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o):api.c:(.text+0xd3): more
> undefined references to `ompi_mpi_comm_null' follow
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `wisdom_ok_hook':
> api.c:(.text+0x1cc): undefined reference to `ompi_mpi_unsigned'
> api.c:(.text+0x21f): undefined reference to `ompi_mpi_op_land'
> api.c:(.text+0x226): undefined reference to `ompi_mpi_int'
> api.c:(.text+0x24b): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `cost_hook':
> api.c:(.text+0x2c7): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x2dc): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x2ee): undefined reference to `ompi_mpi_op_max'
> api.c:(.text+0x2f5): undefined reference to `ompi_mpi_op_sum'
> api.c:(.text+0x308): undefined reference to `ompi_mpi_double'
> api.c:(.text+0x33b): undefined reference to `ompi_mpi_comm_null'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_many_transposed_f03':
> f03-wrap.c:(.text+0x3a): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_many_f03':
> f03-wrap.c:(.text+0xa5): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_transposed_f03':
> f03-wrap.c:(.text+0x103): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_f03':
> f03-wrap.c:(.text+0x148): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_local_size_many_1d_f03':
> f03-wrap.c:(.text+0x1a2): undefined reference to `MPI_Comm_f2c'
> /home/dps/fftw3/lib/libfftw3_mpi.a(f03-wrap.o):f03-wrap.c:(.text+0x20a):
> more undefined references to `MPI_Comm_f2c' follow
> /home/dps/fftw3/lib/libfftw3_mpi.a(transpose-alltoall.o): In function
> `apply':
> transpose-alltoall.c:(.text+0x83): undefined reference to `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x11f): undefined reference to
> `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x16d): undefined reference to
> `ompi_mpi_double'
> trans
Re: [Wien] parallel ssh error
So there is progress as now the environment seems to be accepted in the remote shell. lapw1para (called by x_lapw, which is called by run_lapw -p) creates the splitted klists-files (case.klist_1,...) and def files lapw1_1.def,... It uses the $cwd variable and executes basically: ssh vlsi1 "cd $cwd; lapw1c lapw1_1.def " Does this work on your computers ? On 9/29/19 7:16 PM, Indranil mal wrote: Now echo $WIENROOT is giving the $WIENROOT location. echo $WIENROOT/lapw* /home/username/WIEN2K/lapw0 /home/username/WIEN2K/lapw0_mpi /home/username/WIEN2K/lapw0para /home/username/WIEN2K/lapw0para_lapw /home/username/WIEN2K/lapw1 /home/username/WIEN2K/lapw1c /home/username/WIEN2K/lapw1c_mpi /home/username/WIEN2K/lapw1cpara /home/username/WIEN2K/lapw1_mpi /home/username/WIEN2K/lapw1para /home/username/WIEN2K/lapw1para_lapw /home/username/WIEN2K/lapw2 /home/username/WIEN2K/lapw2c /home/username/WIEN2K/lapw2c_mpi /home/username/WIEN2K/lapw2cpara /home/username/WIEN2K/lapw2_mpi /home/username/WIEN2K/lapw2para /home/username/WIEN2K/lapw2para_lapw /home/username/WIEN2K/lapw3 /home/username/WIEN2K/lapw3c /home/username/WIEN2K/lapw5 /home/username/WIEN2K/lapw5c /home/username/WIEN2K/lapw7 /home/username/WIEN2K/lapw7c /home/username/WIEN2K/lapwdm /home/username/WIEN2K/lapwdmc /home/username/WIEN2K/lapwdmcpara /home/username/WIEN2K/lapwdmpara /home/username/WIEN2K/lapwdmpara_lapw /home/username/WIEN2K/lapwso /home/username/WIEN2K/lapwsocpara /home/username/WIEN2K/lapwso_mpi /home/username/WIEN2K/lapwsopara /home/username/WIEN2K/lapwsopara_lapw ssh vlsi1 'echo $WIENROOT/lapw*' /home/username/WIEN2K/lapw0 /home/username/WIEN2K/lapw0_mpi /home/username/WIEN2K/lapw0para /home/username/WIEN2K/lapw0para_lapw /home/username/WIEN2K/lapw1 /home/username/WIEN2K/lapw1c /home/username/WIEN2K/lapw1c_mpi /home/username/WIEN2K/lapw1cpara /home/username/WIEN2K/lapw1_mpi /home/username/WIEN2K/lapw1para /home/username/WIEN2K/lapw1para_lapw /home/username/WIEN2K/lapw2 /home/username/WIEN2K/lapw2c /home/username/WIEN2K/lapw2c_mpi /home/username/WIEN2K/lapw2cpara /home/username/WIEN2K/lapw2_mpi /home/username/WIEN2K/lapw2para /home/username/WIEN2K/lapw2para_lapw /home/username/WIEN2K/lapw3 /home/username/WIEN2K/lapw3c /home/username/WIEN2K/lapw5 /home/username/WIEN2K/lapw5c /home/username/WIEN2K/lapw7 /home/username/WIEN2K/lapw7c /home/username/WIEN2K/lapwdm /home/username/WIEN2K/lapwdmc /home/username/WIEN2K/lapwdmcpara /home/username/WIEN2K/lapwdmpara /home/username/WIEN2K/lapwdmpara_lapw /home/username/WIEN2K/lapwso /home/username/WIEN2K/lapwsocpara /home/username/WIEN2K/lapwso_mpi /home/username/WIEN2K/lapwsopara /home/username/WIEN2K/lapwsopara_lapw However getting the same error stop error grep: *scf1*: No such file or directory cp: cannot stat '.in.tmp': No such file or directory FERMI - Error grep: *scf1*: No such file or directory Parallel.scf1_1: No such file or directory. bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found LAPW0 END hup: Command not found. and lapw2 error file 'LAPW2' - can't open unit: 30 'LAPW2' - filename: Parallel.energy_1 ** testerror: Error in Parallel LAPW2 On Sat, Sep 28, 2019 at 11:58 PM Gavin Abo <mailto:gs...@crimson.ua.edu>> wrote: The "sudo service sshd restart" step, which I forgot to copy and paste, that is missing is corrected below. On 9/28/2019 12:18 PM, Gavin Abo wrote: After you set both "SendEnv *" and "AcceptEnv *", did you restart the sshd service [1]? The following illustrates steps that might help you verify that WIENROOT appears on a remote vlsi node: username@computername:~$ echo $WIENROOT username@computername:~$ export WIENROOT=/servernode1 username@computername:~$ echo $WIENROOT /servernode1 username@computername:~$ ssh vlsi Welcome to Ubuntu 18.04.3 LTS (GNU/Linux 4.15.0-64-generic x86_64) ... Last login: Sat Sep 28 12:04:07 2019 from xxx.x.x.x username@computername:~$ echo $WIENROOT username@computername:~$ exit logout Connection to vlsi closed. username@computername:~$ sudo gedit /etc/ssh/ssh_config [sudo] password for username: username@computername:~$ sudo gedit /etc/ssh/sshd_config username@computername:~$ grep SendEnv /etc/ssh/ssh_config SendEnv LANG LC_* WIENROOT username@computername:~$ grep AcceptEnv /etc/ssh/sshd_config AcceptEnv LANG LC_* WIENROOT username@computername:~$ sudo service sshd restart username@computername:~$ ssh vlsi
Re: [Wien] parallel ssh error
Now echo $WIENROOT is giving the $WIENROOT location. echo $WIENROOT/lapw* /home/username/WIEN2K/lapw0 /home/username/WIEN2K/lapw0_mpi /home/username/WIEN2K/lapw0para /home/username/WIEN2K/lapw0para_lapw /home/username/WIEN2K/lapw1 /home/username/WIEN2K/lapw1c /home/username/WIEN2K/lapw1c_mpi /home/username/WIEN2K/lapw1cpara /home/username/WIEN2K/lapw1_mpi /home/username/WIEN2K/lapw1para /home/username/WIEN2K/lapw1para_lapw /home/username/WIEN2K/lapw2 /home/username/WIEN2K/lapw2c /home/username/WIEN2K/lapw2c_mpi /home/username/WIEN2K/lapw2cpara /home/username/WIEN2K/lapw2_mpi /home/username/WIEN2K/lapw2para /home/username/WIEN2K/lapw2para_lapw /home/username/WIEN2K/lapw3 /home/username/WIEN2K/lapw3c /home/username/WIEN2K/lapw5 /home/username/WIEN2K/lapw5c /home/username/WIEN2K/lapw7 /home/username/WIEN2K/lapw7c /home/username/WIEN2K/lapwdm /home/username/WIEN2K/lapwdmc /home/username/WIEN2K/lapwdmcpara /home/username/WIEN2K/lapwdmpara /home/username/WIEN2K/lapwdmpara_lapw /home/username/WIEN2K/lapwso /home/username/WIEN2K/lapwsocpara /home/username/WIEN2K/lapwso_mpi /home/username/WIEN2K/lapwsopara /home/username/WIEN2K/lapwsopara_lapw ssh vlsi1 'echo $WIENROOT/lapw*' /home/username/WIEN2K/lapw0 /home/username/WIEN2K/lapw0_mpi /home/username/WIEN2K/lapw0para /home/username/WIEN2K/lapw0para_lapw /home/username/WIEN2K/lapw1 /home/username/WIEN2K/lapw1c /home/username/WIEN2K/lapw1c_mpi /home/username/WIEN2K/lapw1cpara /home/username/WIEN2K/lapw1_mpi /home/username/WIEN2K/lapw1para /home/username/WIEN2K/lapw1para_lapw /home/username/WIEN2K/lapw2 /home/username/WIEN2K/lapw2c /home/username/WIEN2K/lapw2c_mpi /home/username/WIEN2K/lapw2cpara /home/username/WIEN2K/lapw2_mpi /home/username/WIEN2K/lapw2para /home/username/WIEN2K/lapw2para_lapw /home/username/WIEN2K/lapw3 /home/username/WIEN2K/lapw3c /home/username/WIEN2K/lapw5 /home/username/WIEN2K/lapw5c /home/username/WIEN2K/lapw7 /home/username/WIEN2K/lapw7c /home/username/WIEN2K/lapwdm /home/username/WIEN2K/lapwdmc /home/username/WIEN2K/lapwdmcpara /home/username/WIEN2K/lapwdmpara /home/username/WIEN2K/lapwdmpara_lapw /home/username/WIEN2K/lapwso /home/username/WIEN2K/lapwsocpara /home/username/WIEN2K/lapwso_mpi /home/username/WIEN2K/lapwsopara /home/username/WIEN2K/lapwsopara_lapw However getting the same error > stop error grep: *scf1*: No such file or directory cp: cannot stat '.in.tmp': No such file or directory FERMI - Error grep: *scf1*: No such file or directory Parallel.scf1_1: No such file or directory. bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found bash: fixerror_lapw: command not found bash: lapw1c: command not found LAPW0 END hup: Command not found. and lapw2 error file 'LAPW2' - can't open unit: 30 'LAPW2' -filename: Parallel.energy_1 ** testerror: Error in Parallel LAPW2 On Sat, Sep 28, 2019 at 11:58 PM Gavin Abo wrote: > The "sudo service sshd restart" step, which I forgot to copy and paste, > that is missing is corrected below. > On 9/28/2019 12:18 PM, Gavin Abo wrote: > > After you set both "SendEnv *" and "AcceptEnv *", did you restart the sshd > service [1]? The following illustrates steps that might help you verify > that WIENROOT appears on a remote vlsi node: > > username@computername:~$ echo $WIENROOT > > username@computername:~$ export WIENROOT=/servernode1 > username@computername:~$ echo $WIENROOT > /servernode1 > username@computername:~$ ssh vlsi > Welcome to Ubuntu 18.04.3 LTS (GNU/Linux 4.15.0-64-generic x86_64) > ... > Last login: Sat Sep 28 12:04:07 2019 from xxx.x.x.x > username@computername:~$ echo $WIENROOT > > username@computername:~$ exit > logout > Connection to vlsi closed. > username@computername:~$ sudo gedit /etc/ssh/ssh_config > [sudo] password for username: > > username@computername:~$ sudo gedit /etc/ssh/sshd_config > > username@computername:~$ grep SendEnv /etc/ssh/ssh_config > SendEnv LANG LC_* WIENROOT > username@computername:~$ grep AcceptEnv /etc/ssh/sshd_config > AcceptEnv LANG LC_* WIENROOT > >username@computername:~$ sudo service sshd restart > > username@computername:~$ ssh vlsi > ... > username@computername:~$ echo $WIENROOT > /servernode1 > username@computername:~$ exit > > [1] > https://askubuntu.com/questions/462968/take-changes-in-file-sshd-config-file-without-server-reboot > On 9/28/2019 11:22 AM, Indranil mal wrote: > > Sir I have tried with " SetEnv * " Still nothing is coming with echo > commad and user name by mistake I posted wrong Otherwise no issue with > user name and I
Re: [Wien] MPI error
Am 12.04.2021 um 20:00 schrieb leila mollabashi: Dear Prof. Peter Blaha and WIEN2k users, Thank you. Now my .machines file is: lapw0:e0591:4 1:e0591:4 1:e0591:4 granularity:1 extrafine:1 I have installed WIEN2k in my user in the cluster. When I use this script “srun --pty /bin/bash” then it goes to one node of the cluster, the “ls -als $WIENROOT/lapw0”, “x lapw0” and “lapw0 lapw0.def” commands are executed but, “x lapw0 –p” is not executed.The following error appears: At least now the error: "lapw0 not found" is gone. Do you understand why ?? So you opened an interactive session on one node. How many slots do you get by this srun command ? Is this the node with the name e0591 ??? Of course the .machines file must be consistent (dynamically adapted) with the actual nodename. As you could see at the bottom of the message, the command x lapw0 -p creates lapw0.def and .machine0, but then executes mpirun -np 4 -machinefile .machine0 Somewhere there should be some documentation how one runs an mpi job on your system. It is almost impossible to solve this from outside. All we can do is giving some tips. There are not enough slots available in the system to satisfy the 4 slots that were requested by the application: /home/users/mollabashi/v19.2/lapw0_mpi Either request fewer slots for your application, or make more slots available for use. A "slot" is the Open MPI term for an allocatable unit where we can launch a process. The number of slots available are defined by the environment in which Open MPI processes are run: 1. Hostfile, via "slots=N" clauses (N defaults to number of processor cores if not provided) 2. The --host command line parameter, via a ":N" suffix on the hostname (N defaults to 1 if not provided) 3. Resource manager (e.g., SLURM, PBS/Torque, LSF, etc.) 4. If none of a hostfile, the --host command line parameter, or an RM is present, Open MPI defaults to the number of processor cores In all the above cases, if you want Open MPI to default to the number of hardware threads instead of the number of processor cores, use the --use-hwthread-cpus option. Alternatively, you can use the --oversubscribe option to ignore the number of available slots when deciding the number of processes to launch. -- [1] Exit 1 mpirun -np 4 -machinefile .machine0 /home/users/mollabashi/v19.2/lapw0_mpi lapw0.def >> .time00 0.067u 0.091s 0:02.97 5.0% 0+0k 52272+144io 54pf+0w mollabashi@eagle:~/test1/cein$ cat .machines Sincerely yours, Leila Mollabashi On Sun, Apr 11, 2021 at 9:40 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: Your script is still wrong. The .machines file should show: lapw0:e0150:4 not lapw0:e0150 :4 Therefore it tries to execute lapw0 instead of lapw0_mpi. --- Anyway, the first thing is to make the sequential wien2k running. You claimed the WIENROOT is known in the batch job. Please do: ls -als $WIENROOT/lapw0 Does it have execute permission ? If yes, execute lapw0 explicitly: x lapw0 and a second time: lapw0 lapw0.def Am 11.04.2021 um 13:17 schrieb leila mollabashi: > Dear Prof. Peter Blaha, > > Thank you for your guides. You are right. I edited the script and added > “source ~/.bashrc, echo 'lapw0:'`hostname`' :'$nproc >> .machines” to it. > > The crated .machines file is as follows: > > lapw0:e0150 > > :4 > > 1:e0150:4 > > 1:e0150:4 > > granularity:1 > > extrafine:1 > > The slurm.out file is: > > e0150 > > # .machines > > bash: lapw0: command not found > > real 0m0.001s > > user 0m0.001s > > sys 0m0.000s > > grep: *scf1*: No such file or directory > > grep: lapw2*.error: No such file or directory > >> stop error > > When I used the following commands: > > echo $WIENROOT > which lapw0 > which lapw0_mpi > > The following paths were printed: > > /home/users/mollabashi/v19.2 > > /home/users/mollabashi/v19.2/lapw0 > > /home/users/mollabashi/v19.2/lapw0_mpi > > But the error is still exists: > > bash: lapw0: command not found > > When I used your script in (faq page), one time the .machines file was > generated. > > But it stopped due to an error. > > test.scf1_1: No such file or directory. > > grep: *
Re: [Wien] ** testerror: Error in Parallel LAPW
it crashed with the message "Host key verification failed. "
Seems that your cluster does not allow ssh to an allocated node.(Ask
your sys admin).
In $WIENROOT/WIEN2k_parallel_options there are variables like
USE_REMOTE. If set to zero, ssh is not used and you can run in
parallel, but only on one shared memory node.
In order to use multiple nodes, you need to be able to do passwordless
ssh to the allocated nodes (or any other command substituting ssh).
Herethe content of file
/lustre/ukt/milias/scratch/Wien2k_23.2_job.main.N1.n4.jid3009460/LvO2onQg/.machines:
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
1:lxbk1177
Job is running on lxbk1177, with 8 cpus allocated;
and this is from log :
running x dstart :
starting parallel dstart at Tue 20 Jun 2023 05:16:21 PM CEST
.machine0 : processors
running dstart in single mode
STOP DSTART ENDS
10.249u 0.322s 0:11.19 94.3% 0+0k 158496+101160io 437pf+0w
running 'run_lapw -p -ec 0.0001 -NI'
STOP LAPW0 END
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerr
or_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop;
if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .
temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \%
.temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[1] + Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
Host key verification failed.
[1] Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
LvO2onQg.scf1_1: No such file or directory.
grep: *scf1*: No such file or directory
STOP FERMI - Error
cp: cannot stat '.in.tmp': No such file or directory
grep: *scf1*: No such file or directory
> stop error
file ":parallel"
starting parallel lapw1 at Tue 20 Jun 2023 05:17:08 PM CEST
lxbk1177(4) lxbk1177(3) lxbk1177(3) lxbk1177(3)
lxbk1177(3) lxbk1177(3)
Re: [Wien] ** testerror: Error in Parallel LAPW
( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdo
ut1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop;
grep -v \% .temp1_$loop | perl -e "print stderr " )
LvO2onQg.scf1_1: No such file or directory.
grep: *scf1*: No such file or directory
STOP FERMI - Error
cp: cannot stat '.in.tmp': No such file or directory
grep: *scf1*: No such file or directory
> stop error
file ":parallel"
starting parallel lapw1 at Tue 20 Jun 2023 05:17:08 PM CEST
lxbk1177(4) lxbk1177(3) lxbk1177(3) lxbk1177(3)
lxbk1177(3) lxbk1177(3) lxbk1177(3) l
xbk1177(3) Summary of lapw1para:
lxbk1177 k=25 user=0 wallclock=0
<- done at Tue 20 Jun 2023 05:17:14 PM CEST
-
-> starting Fermi on lxbk1177 at Tue 20 Jun 2023 05:17:15 PM CEST
** LAPW2 crashed at Tue 20 Jun 2023 05:17:16 PM CEST
** check ERROR FILES!
-___
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[Wien] error in lapw2 - parallel
Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para lapw2.def failed raja at ubuntu://home/raja/work/Cu$ Raja On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/_**_Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','__**formatted',0 7,'Cu.vorb','unknown','__**formatted',0 8,'Cu.clmval','unknown','__**formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','**__formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','__**formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','__**formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/_**_Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu** wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote
[Wien] error in lapw2 - parallel
Now you have an error message !! What is about ls-als *error and their contant ? cat *.scf1 are there eigenvalues printed ??? cat *.in2 how does this file look like ? On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para lapw2.def failed raja at ubuntu://home/raja/work/Cu$ Raja On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.__tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29
[Wien] error in lapw2 - parallel
Your first post has: lapw2 -p -c (11:23:12) running I think you should have ran x lapw2 -p -c for a complex calculation On 3/22/2013 1:50 AM, Peter Blaha wrote: Now you have an error message !! What is about ls-als *error and their contant ? cat *.scf1 are there eigenvalues printed ??? cat *.in2 how does this file look like ? On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para lapw2.def failed raja at ubuntu://home/raja/work/Cu$ Raja On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.__tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen', 'unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old', 'formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown', 'formatted',0 23,'Cu.radwf', 'unknown', 'formatted',0 26,'Cu.weigh', 'unknown
