[Wien] error 'n paralel lapw1
have been trying to run SCF of ZnO with Mg. I have built ZnO supercell and replace one Zn with Mg. after that, i have done initial calculation. everything is fine and no error. when i go for SCF i am getting below error . I checked several times my inputs, everything looks like fine, without supercell is working perfectly. And sometime with same set up it is working also. aycibin@aycibin-CELSIUS-M740:/media/aycibin/depo/Wien2k/znom$ cat *.error Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Çrş 27 Oca 2021 15:40:55 +03 ** check ERROR FILES! Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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] (no subject)
Dear allPlease help me, I got the following error during my calculation.** Error in Parallel LAPW1** LAPW1 STOPPED at Thu Nov 20 16:18:11 CET 2014** check ERROR FILES!Error in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorSo please help me.with best regardssikander ___ 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] lapw2 crashed in parallel mode in super computer -2
Dear users: In addition to the last e-mail. I want to add more information about the lapw2 crashed in parallel mode on my case: 1 The RuO2_super_scf.output file(feedback from the bash commond ) is as follows: LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written 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 It seems there is a probelm with the `.in.tmp', does it? Thanks Dong Dong SU,Ph.D Dept. Of Physics, Arizona State University P.O. Box 871504 Tempe, Arizona 85287-1504 Phone: 480-965-6327 Fax: 480-965-7954 E-mail: dong.su at asu.edu
[Wien] Error in NMR calculation
Dear All, I ran into troubles when tried to calculate the NMR chemical shift. I used sodium chloride (NaCl) as a test. The scf finished nicely (in parallel mode), but when I did x_nmr_lapw -p (after x_nmr_lapw -mode in1 -focus Na) I got errors. The errors occur after the lapw2 run of the NMR calculation: EXECUTING: /home/n801/src/w2k/nmr -case nacl1 -mode current-green -scratch /home/n801/scratch/-noco The error message in nmr.err.1 was: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource nmr0059F5C9 Unknown Unknown Unknown nmr0059DF40 Unknown Unknown Unknown nmr0054E7D2 Unknown Unknown Unknown nmr00503AD8 Unknown Unknown Unknown nmr00509D0B Unknown Unknown Unknown libpthread.so.0003EF3E0F710 Unknown Unknown Unknown nmr004AB0F0 make_fopvec_green 281 make_fopvec_green_tmp_.F nmr0046E419 make_current_ 124 make_current_tmp_.F nmr0041608A MAIN__ 28 nmr.f nmr00403AD6 Unknown Unknown Unknown libc.so.6 003EF3A1ED1D Unknown Unknown Unknown nmr004039C9 Unknown Unknown Unknown My configurations: WIEN2k_13.1 (Release 17/6/2013) ifort version 14.0.1 composer_xe_2013_sp1.1.106/mkl CentOS release 6.4 Intel(R) Xeon(R) CPU E5-2667 v2 @ 3.30GHz I also attached the stdout messages of the NMR runs. Your help is very much appreciated. Regards SC Chung $ x_nmr_lapw -mode in1 -focus Na EXECUTING: /home/chung/src/w2k/nmr -case nacl1 -mode in1 -nodes 5 -green -ovlpmax 0.6 -focus Na :WARNINIG ATOM= 1 L= 0 HIGH OVERLAP between radial functions 0.84 setting new lo energy: 0.30 :WARNINIG ATOM= 1 L= 0 HIGH OVERLAP between radial functions 0.72 setting new lo energy: 0.80 :WARNINIG ATOM= 1 L= 0 HIGH OVERLAP between radial functions 0.61 setting new lo energy: 1.30 NUMBER OF RADIAL FUNCTIONS IN case.in1_nmr ATOM L=0 L=1 L=2 L=3 1 3 2 2 2 7 7 6 stop klist ready nmr: klists done cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:31:58 JST 2014 - starting parallel LAPW1 jobs at Mon Aug 11 14:31:58 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 18735 LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END real0m1.366s user0m19.086s sys 0m2.121s [1] + Done ( $remote $remotemachine cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p] ) .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47)Summary of lapw1para: fayalite01k=0 user=0 wallclock=0 0.095u 0.172s 0:03.40 7.6% 0+0k 0+232io 0pf+0w cd ./nmr_pqx ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:01 JST 2014 - starting parallel LAPW1 jobs at Mon Aug 11 14:32:01 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token `makescratch_lapw' bash: -c: line 0: `if ( ! -e /home/chung/scratch/ ) makescratch_lapw /home/chung/scratch/' [1] 19030 LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END real0m1.368s user0m19.188s sys 0m2.041s [1] + Done ( $remote $remotemachine cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p] ) .time1_$loop fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01 fayalite01(47)Summary of lapw1para: fayalite01k=0 user=0 wallclock=0 0.081u 0.184s 0:03.39 7.6% 0+0k 0+232io 0pf+0w cd ./nmr_mqx ... x lapw1 -nmr -p -scratch /home/chung/scratch/ starting parallel lapw1 at Mon Aug 11 14:32:05 JST 2014 - starting parallel LAPW1 jobs at Mon Aug 11 14:32:05 JST 2014 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs bash: -c: line 0: syntax error near unexpected token
[Wien] lapw1 failed
Dear WIEN users, I am using WIEN10.1 to calculate the CO(C5H5)2 (structure file is attached). However, I always got error message during lapw1 process. There is no detailed error information in the lapw1.error file except for Error in LAPW1. The Dayfile and STDOUT messages are listed as following. I will appreciate if you could provide any clue on this problem. regards, Yang Ding -- System: Hardware: HP Z800 workstation (Intel XEON) OS: Fedora 11:0 RAM: 24 GB Virtual memory: 32 GB Dimension parameters: NMATMAX = 15 NUME = 5 -- Dayfile: start (Thu Apr 28 18:54:43 CDT 2011) with lapw0 (1/99 to go) cycle 1 (Thu Apr 28 18:54:43 CDT 2011) (1/99 to go) lapw0 (18:54:43) 83.169u 1.176s 1:24.67 99.5% 0+0k 64496+52288io 88pf+0w lapw1 (18:56:07) 32.515u 0.242s 0:32.81 99.8% 0+0k 104+17936io 0pf+0w error: command /home/yang/WIEN/lapw1 lapw1.def failed stop error -- STDOUT APW0 END forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource lapw1 0051868D Unknown Unknown Unknown lapw1 00517195 Unknown Unknown Unknown lapw1 004B8130 Unknown Unknown Unknown lapw1 0047192A Unknown Unknown Unknown lapw1 0049C395 Unknown Unknown Unknown lapw1 0044E0FB Unknown Unknown Unknown lapw1 00412286 Unknown Unknown Unknown lapw1 0040DF5D Unknown Unknown Unknown lapw1 0043436C Unknown Unknown Unknown lapw1 00404ABC Unknown Unknown Unknown libc.so.6 003462C1EA4D Unknown Unknown Unknown lapw1 004049B9 Unknown Unknown Unknown stop error -- next part -- A non-text attachment was scrubbed... Name: CoCP2.struct Type: application/octet-stream Size: 5640 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110428/baa808ee/attachment.dll
Re: [Wien] error 'n paralel lapw1
In addition, check other past posts in the WIEN2k mailing list archive and other WIEN2k outputs to that of the error files, such as the dayfile, as they might provide additional hints on what is causing the error. For example, one of the posts that might help with parallel calculation troubleshooting is: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html On 2/3/2021 3:44 AM, Peter Blaha wrote: It is a bit hard to guess what could go wrong, since you are not telling us how you parallelize (how your .machines file looks) Since you say: a) for smaller systems it works b) sometimes it works it could be a memory problem. Try to use less k-parallel processes and while it is running, check with eg. "top" how much memory is used/free in the lapw1 step. Am 2/3/21 um 11:03 AM schrieb Murat Aycibin: have been trying to run SCF of ZnO with Mg. I have built ZnO supercell and replace one Zn with Mg. after that, i have done initial calculation. everything is fine and no error. when i go for SCF i am getting below error . I checked several times my inputs, everything looks like fine, without supercell is working perfectly. And sometime with same set up it is working also. aycibin@aycibin-CELSIUS-M740:/media/aycibin/depo/Wien2k/znom$ cat *.error Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Çrş 27 Oca 2021 15:40:55 +03 ** check ERROR FILES! Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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 'n paralel lapw1
It is a bit hard to guess what could go wrong, since you are not telling us how you parallelize (how your .machines file looks) Since you say: a) for smaller systems it works b) sometimes it works it could be a memory problem. Try to use less k-parallel processes and while it is running, check with eg. "top" how much memory is used/free in the lapw1 step. Am 2/3/21 um 11:03 AM schrieb Murat Aycibin: have been trying to run SCF of ZnO with Mg. I have built ZnO supercell and replace one Zn with Mg. after that, i have done initial calculation. everything is fine and no error. when i go for SCF i am getting below error . I checked several times my inputs, everything looks like fine, without supercell is working perfectly. And sometime with same set up it is working also. aycibin@aycibin-CELSIUS-M740:/media/aycibin/depo/Wien2k/znom$ cat *.error Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Çrş 27 Oca 2021 15:40:55 +03 ** check ERROR FILES! Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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.at WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.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] GaAs: error SCF!!
Dear Wien2k users, I build GaAs.struct, SCF run and get the following error: hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Image PCRoutineLineSource lapw1 0859F5FD Unknown Unknown Unknown lapw1 0859EB75 Unknown Unknown Unknown lapw1 0855C5D8 Unknown Unknown Unknown lapw1 0852635A Unknown Unknown Unknown lapw1 08525C7B Unknown Unknown Unknown lapw1 085436FA Unknown Unknown Unknown lapw1 08064B51 inilpw_ 361 inilpw.f lapw1 08066E8F MAIN__ 42 lapw1_tmp_.F lapw1 080482A1 Unknown Unknown Unknown lapw1 085AA840 Unknown Unknown Unknown lapw1 08048161 Unknown Unknown Unknown stop error Check GaAs.struct, I'm almost sure it is correct. I can not find the error. What am I doing wrong? Thank you for your attention and cooperation. J. Camargo Department of Physics Escuchar Leer fon?ticamenteCINVESTAV-Mexico -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101109/1a75435a/attachment-0001.htm
[Wien] LAPW Error!
This error might be caused by a case.struct file format problem similar to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-February/014301.html or a user setup/input problem similar to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-November/013994.html On 1/6/2012 1:30 PM, Ant?nio Vanbderlei dos Santos wrote: Dear Users I have a problem, if someone can help me. forrtl: severe (24): end-of-file during read, unit 5, file /home/vandao/WIEN2k/filmefeo/filmefeo.in1 Image PCRoutineLineSource lapw1 0859F88D Unknown Unknown Unknown lapw1 0859EE05 Unknown Unknown Unknown lapw1 0855C848 Unknown Unknown Unknown lapw1 085265EA Unknown Unknown Unknown lapw1 08525F0B Unknown Unknown Unknown lapw1 0854396A Unknown Unknown Unknown lapw1 08064A84 inilpw_ 370 inilpw.f lapw1 08066FDF MAIN__ 42 lapw1_tmp_.F lapw1 080482A1 Unknown Unknown Unknown lapw1 085AAAD0 Unknown Unknown Unknown lapw1 08048161 Unknown Unknown Unknown stop error ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] problems with ssh/csh (or so) on a cluster
Sorry, my fault. One hase to change into the proper dir. ssh node cd /dir/subdir/workingdir ; lapw1 lapw1.def ssh node lapw1 lapw1.def results in LAPW1 - Error. The lapw1.error file reads 'INILPW' - can't open unit: 18 'INILPW' -filename: test.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. which tells me absolutely nothing. -- 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/ --
Re: [Wien] (no subject)
Hi Sikander, most likely you made an error in the input. Unfortunately it is impossible to say with only this information (unless I'm mistaken). Have you successfully completed some simpler tutorials and calculations with WIEN2k? Cheers, Kevin On Fri, Nov 21, 2014 at 3:02 PM, sikandar azam sikandar...@yahoo.com wrote: Dear all Please help me, I got the following error during my calculation. ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Thu Nov 20 16:18:11 CET 2014 ** check ERROR FILES! Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error Error in LAPW1 'SPHBES' - Error So please help me. with best regards sikander ___ 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] Problems with case.weighf file
I am still following up on my attempts at running a hybrid calculation. After seeing the ratio of PBE to PBE0 with MgO was only a factor of six, I have attempted again with four Ifiniband-connected nodes, each with 24 cores to carry out a PBE calculation. There are a total of four k-points (each on a different machine) and I have assigned 24 cores to each k-point using MPI parallelism. As the MPI parallelism I understand is over atoms, the number of atoms is a integral number of the number of MPI processes. I have changed all of the nodes to have SCRATCH=./“ Again, the calculation stopped when hf attempted to read in the aCGT.weighhf file. This file is 117,020 bytes long and it appears from the error message that there is not enough data in the file to satisfy the read statement at line 44 in read_weight. Does anyone have any suggestions as to what I might try next? lapw0:localhost:12 1:localhost:24 1:sagittarius-ib:24 1:draco-ib:24 1:libra-ib:24 granularity:1 extrafine:1 mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTls -l *weighhf -rw-rw-r-- 1 matstud matstud 117020 Mar 12 15:01 aCGT.weighhf mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTrun_lapw -hf -p -in1new 2 21 | tee runlog LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf Image PCRoutineLineSource hfc_mpi0066EC07 Unknown Unknown Unknown hfc_mpi0068AB27 Unknown Unknown Unknown hfc_mpi00688866 Unknown Unknown Unknown hfc_mpi004CA1A8 read_weight_ 44 read_weight.f hfc_mpi004A7E0C MAIN__ 24 hf.f hfc_mpi0040477E Unknown Unknown Unknown libc.so.6 00343F61ED5D Unknown Unknown Unknown hfc_mpi00404689 Unknown Unknown Unknown forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf The above message repeats 46 times ___ 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] LOPW error
dear dr. Blaha and wien2k users I have maked a graphane structure with atom by atom positions in unit cell (for core hole approximate). when I run scf, this error appears: ** Error in Parallel LAPW1 Error in LAPW1 'LOPW' - Plane waves exhausted Error in LAPW1 'LOPW' - Plane waves exhausted Error in LAPW1 'LOPW' - Plane waves exhausted what is its means? what is wrong?___ 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] (no subject)
Dear all Please help me, I am facing this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Thu May 29 09:29:44 CEST 2014 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 regards sikander ___ 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] (no subject)
Dear User Please help me, how to solve this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri Jun 27 10:34:50 CEST 2014 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 With regards sikander ___ 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] Need your help
Dear All please help me how to solve this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Regards Azam ___ 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] forrtl: severe (41): insufficient virtual memory
Dear all, I constantly got following error messages when the parallel job was submitted. I attach it. Also the generated .machines file attached, please check whether it is properly generated or not. I intended 24 k-point parallelized job. The compiler version is fortran : ifort, 12.0 (2011.3.174), mpif90 [ I got same error message within ifort 11.1 version, so I guess that fortran version is not the origin of this problem..] openmpi : 1.4.5 FFTW2 : 2.1.5 CC : icc, 12.0 (2011.3.174) compiler option O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include L Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L$(FFTWPATH)/lib -lfftw_mpi -lfftw $(R_LIBS) FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include MP MPIRUN commando: mpirun -mca btl self,openib -mca plm_rsh_num_concurrent 400 -mca oob_tcp_listen_mode listen_thread -mca plm_rsh_tree_spawn 1 -np _NP_ -machinefile _HOSTS_ _EXEC_ The error messages is: ~~ abbreviation ~ LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource libintlc.so.5 2B0540E88F7A Unknown Unknown Unknown libintlc.so.5 2B0540E87AF5 Unknown Unknown Unknown libifcoremt.so.5 2B0540058CF2 Unknown Unknown Unknown libifcoremt.so.5 2B053FFCAAAB Unknown Unknown Unknown libifcoremt.so.5 2B054001AFBA Unknown Unknown Unknown libifcoremt.so.5 2B054001AE11 Unknown Unknown Unknown lapwso 004281C0 MAIN__131 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown lapwso 004029A9 Unknown Unknown Unknown forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource libintlc.so.5 2B5D32256F7A Unknown Unknown Unknown libintlc.so.5 2B5D32255AF5 Unknown Unknown Unknown libifcoremt.so.5 2B5D31426CF2 Unknown Unknown Unknown libifcoremt.so.5 2B5D31398AAB Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8FBA Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8E11 Unknown Unknown Unknown lapwso 00409A6A hmsout_mp_init_hm 78 modules.f lapwso 004280E2 MAIN__130 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown ~~ abbreviation ~~ I note that the compilation was done without any error messages. Any advice will be greatly appreciated! Hyun-Jung Kim (Ph.D student)| phone : ++82 10 7335 7889 Department of Physics | Hanyang University | e-mail: angpangmokjang at hanmail.net 17 Haengdang-Dong | 133-791 Seongdong-Ku,Seoul/Korea| www: http://physics.hanyang.ac.kr/~sst/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120415/6fbd92f2/attachment.htm
[Wien] Fw: Question
Dear all Please help me, I am facing this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Wed Jul 9 10:09:58 EDT 2014 ** check ERROR FILES! Error in LAPW1 Error in LAPW1___ 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] problems with ssh/csh (or so) on a cluster
Now we start mixing up things (and probably many different test runs on your side). You said you can run without parallelization ? in such a case you MUST be able to run x lapw1 (or, once you have lapw1.def created by the first x lapw1 call), lapw1 lapw1.def the error message is quite obvious: the file test.vsp does NOT exist !! (of course it does not exist when you are not in the right directory), but otherwise this file has been generated byx lapw0 (this is the step before lapw1 and you mentioned, it is working ok. In addition, can you do on your local computer: cd test x lapw1 (or lapw1 lapw1.def) if not, try to repeat lapw0: x lapw0 (if this does not work, you have not completed an initialization,...) Its impossible to fix a problem from the outside, since I can never imagine what could have been gone wrong before. Ludwig, Christian schrieb: I actually did that, I figured you just forgot it :) Still, I get the lapw1.error I showed you. Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 17. September 2008 12:14 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problems with ssh/csh (or so) on a cluster Sorry, my fault. One hase to change into the proper dir. ssh node cd /dir/subdir/workingdir ; lapw1 lapw1.def ssh node lapw1 lapw1.def results in LAPW1 - Error. The lapw1.error file reads 'INILPW' - can't open unit: 18 'INILPW' -filename: test.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. which tells me absolutely nothing. -- 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 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] about x lapw1 -nmat_only
case.vsp is generated by lapw0 in the first scf cycle. ls -als *vsp* You should see case.vsp_st (generated by lstart) and cp case.vsp_st case.vsp x lapw1 -nmat_only Am 05.01.2011 09:05, schrieb Aboudi Hamouda: Dear Wien2k developers and users, I am trying to run a openmpi calculation but first I need to estimate the Wien2k memory requirements. I read that we need to use 'x lapw1 -nmat_only'. Si I have made the init_lapw process and after I wrote x lapw1 -nmat_only. I have the following errors x lapw1c -nmat_only STOP LAPW1 - Error 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w and when I edit the error file cat lapw1.error Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' - filename: W100_pentacene.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Someone can tell me if I have to change something in the sentence or add new commands. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] error in lapw1
dear users, please help me to solve the error in the lapw1 file, it reads as Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -200.0 E-top -200.0 hw can i solve it thanks in advance Ajay -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120918/6ba75e93/attachment.htm
[Wien] error in lapw1
Dear all, there is a error when i do lapw1. it said: 'INILPW' - can't open unit: 18 'INILPW' -filename: 001relaxed.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. i think maybe the reason i wrongly used "lapw1 -h" to get help what should i do now? with regards ___ 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] L2main - QTL-B Error
Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory > stop error __ Kindly help! ___ 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] GaAs: error SCF!!
GaAs does not have inversion symmetry, thus it should use case.in1c and not case.in1. Check your struct file (for inversion), and lapw1.def. In the latter case.in1c should be listed. Eventually you have the same problem in x_lapw as was listed before on the mailing list, when automatic determination of complex cases did not work out properly. Am 09.11.2010 18:26, schrieb Jose Alfredo Camargo Martinez: Dear Wien2k users, I build GaAs.struct, SCF run and get the following error: hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Image PC Routine Line Source lapw1 0859F5FD Unknown Unknown Unknown lapw1 0859EB75 Unknown Unknown Unknown lapw1 0855C5D8 Unknown Unknown Unknown lapw1 0852635A Unknown Unknown Unknown lapw1 08525C7B Unknown Unknown Unknown lapw1 085436FA Unknown Unknown Unknown lapw1 08064B51 inilpw_ 361 inilpw.f lapw1 08066E8F MAIN__ 42 lapw1_tmp_.F lapw1 080482A1 Unknown Unknown Unknown lapw1 085AA840 Unknown Unknown Unknown lapw1 08048161 Unknown Unknown Unknown stop error Check GaAs.struct, I'm almost sure it is correct. I can not find the error. What am I doing wrong? Thank you for your attention and cooperation. J. Camargo Department of Physics Escuchar Leer fon?ticamente CINVESTAV-Mexico ___ 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/ --
Re: [Wien] Need help please
Dear Khan, Take a look on section 12 (Trouble Shooting) of the User's Guide. It will give you some hints on this problem. Good luck ! Luis 2013/11/7 kalsoom Khan kkkhan.qu...@yahoo.com Respected all I am runing the scf for mBJ but this give me the error x lapw1.error when i checked that error so this was written ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Wed Apr 10 19:29:04 CEST 2013 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 lapw1.error 87L, 5002C So please help me what should i do. with regards kalsoom ___ 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] Wienncm
On 11.05.2012 22:12, Hena Das wrote: (2) In lapw1.error: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012 ** check ERROR FILES! Dear Hena Das, Try and repeat the calculation without -p option, that is without parallel calculation, then the diagnostics in the lapw1.error should be more clear. Now it is too small information, IMHO. Look also in output1 and all other files that should be written by lapw1. 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), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru Skype: lyuka17, lyuka18 http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] stop error
Dear Wien2K users: I have a problem here with the Wien2K_08 and I hope to get some help here. I used Wien2K for some calculation with no problems for some 2 years. Recently I have bought a new work station and installed Wien2k there. The installation has finished with no error and I can run the program. But every time the program stopped with the following error messages shown in the dayfile: stop error error: command /Wien2K09/lapw1 lapw1.def failed lapw1 (12:00:46) 0.254u 0.011s 0:00.37 70.2% 0+0k 4216+672io 20pf+0w lapw0 (12:00:42) 3.022u 0.026s 0:03.12 97.4% 0+0k 3072+1096io 16pf+0w cycle 1 (Wed Sep 9 12:00:42 JST 2009) (40/99 to go) start (Wed Sep 9 12:00:42 JST 2009) with lapw0 (40/99 to go) on localhost.localdomain with PID 17348 Calculating u1relax in /root/WIEN2k/u1relax or in the STDOUT file as: LAPW0 END forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lapw1 004DEA82 Unknown Unknown Unknown lapw1 004DEC80 Unknown Unknown Unknown lapw1 004D6468 Unknown Unknown Unknown lapw1 00425438 hamilt_ 375 hamilt_tmp_.F lapw1 004132C4 calkpt_ 156 calkpt_tmp_.F lapw1 00441B43 MAIN__ 60 lapw1_tmp_.F lapw1 00409FA2 Unknown Unknown Unknown libc.so.6 00362111C40B Unknown Unknown Unknown lapw1 00409EEA Unknown Unknown Unknown stop error I suspected some mistakes in the installations, but so for I have installed Wien2K exactly as I did in the other machine, for over 10 times, but every time it ended up with the forementioned problem. I also tried the example calculation of TiC as provided in the manual, but the problem was the same. Sincerely I hope to hear some advice to help me out of this. Best regards. ZhengMing Sun @AIST, JAPAN
Re: [Wien] Problems with hybrid calculation
Hi, init_hf_lapw executes run_kgenhf_lapw which creates the files case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz. So, I don't understand why they are not present in your directory. Are you sure that init_hf_lapw ran without problems? Beside this, I really think that you should forget about running hybrid functionals for 96 atoms, in particular with this small number of processors (unless you are willing to wait until retirement). Depending on the system/properties that you are considering, the use of a GGA functional maybe give results which are fairly reliable. F. Tran On Tue, 3 Mar 2015, Paul Fons wrote: Hi All, I am trying to calculate the density of states of a small cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the PBE0 hybrid functional. After using the init_hf_lapw script, I started the SCF loop. The calculation ran for several hours and then stopped. I have attached the STDOUT output below. I am using intel ifort (15) as well as the intel mpi environment. I do have a scratch directory set up on this same node. These calculations were run on a single 24 core machine. I have five of these machines connected by Infiband and would like to scale up the calculation to use several nodes if I can find and solve the hybrid problem as I am aware of the cost of the PBE0 calculations. Any advice? Best wishes, Paul Fons .machines lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 granularity:1 extrafine:1 STDOUT LAPW0 END LAPW0 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory cp: cannot stat `aCGT.kgen_ibz': No such file or directory cp: cannot stat `aCGT.klist_ibz': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory mv: cannot stat `aCGT.vectorhf_old': No such file or directory forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031 Image PC Routine Line Source lapw2c 00648027 Unknown Unknown Unknown lapw2c 00669FF3 Unknown Unknown Unknown lapw2c 00482FEE outp_ 180 outp.f lapw2c 004701EC l2main_ 2125 l2main_tmp_.F lapw2c 0047CEA5 MAIN__ 607 lapw2_tmp_.F lapw2c 0040407E Unknown Unknown Unknown libc.so.6 00343F61ED5D Unknown Unknown Unknown lapw2c 00403F89 Unknown Unknown Unknown stop error ___ 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] Run SCF for Supercell ZnO:Mg
Hi guys I have been trying to run SCF of ZnO with Mg. I have built ZnO supercell and replace one Zn with Mg. after that, i have done initial calculation. everything is fine and no error. when i go for SCF i am getting below error > stop error grep: lapw2*.error: No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW0 END hup: Command not found. What should i do_ how i can come over from this problem. Thanks for suggestion -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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-benchmark: LAPW1 crashed!
Dear Subscribers I tried to run the mpi-benchmark from the wien2k website. The test fails, leaving me behind clueless... -- mpi at apricot:~/cases/mpi-benchmark$ x lapw1 -p starting parallel lapw1 at Mon Aug 10 21:47:57 CEST 2009 - starting parallel LAPW1 jobs at Mon Aug 10 21:47:57 CEST 2009 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs [1] 3324 apricot apricot(1) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w ** LAPW1 crashed! cat: No match. 0.110u 0.240s 0:03.30 10.6% 0+0k 0+216io 0pf+0w error: command /home/wien2k/versions/mpi/lapw1para lapw1.def failed -- Any help appreciated K. -- Neu: GMX Doppel-FLAT mit Internet-Flatrate + Telefon-Flatrate f?r nur 19,99 Euro/mtl.!* http://portal.gmx.net/de/go/dsl02
[Wien] LAPW1 in cycle 2
Dear users I have serious problems in the calculation of alloy 2Sb3Te. Aguns problem seems resolved and the problem arose, in cycle 2 stop error lapw1 08048161 Unknown Unknown Unknown lapw1 085AAAD0 Unknown Unknown Unknown lapw1 080482A1 Unknown Unknown Unknown lapw1 08066FDF MAIN__ 42 lapw1_tmp_.F lapw1 08064A84 inilpw_ 370 inilpw.f lapw1 0854396A Unknown Unknown Unknown lapw1 08525F0B Unknown Unknown Unknown lapw1 085265EA Unknown Unknown Unknown lapw1 0855C848 Unknown Unknown Unknown lapw1 0859EE05 Unknown Unknown Unknown lapw1 0859F88D Unknown Unknown Unknown Image PC Routine Line Source forrtl: severe (24): end-of-file during read, unit 5, file /home/vandao/WIEN2k/vandao/joaoc/sb2te3/sb2te3.in1 Invalid null command. LAPW0 END Invalid null command. hup: Command not found. in cycle 2 ETEST: 0 CTEST: 0 MIXER END Invalid null command. CORE END Invalid null command. CORE END Invalid null command. LAPW2 END Invalid null command. LAPW2 END Invalid null command. LAPW1 END Invalid null command. LAPW1 END Invalid null command. LAPW0 END Invalid null command. hup: Command not found. When the road structure: sb2te3 R LATTICE,NONEQUIV.ATOMS: 3 MODE OF CALC=RELA unit=ang 7.558908 7.558908 53.781627 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.3988 MULT= 1 ISPLIT= 8 Sb NPT= 781 R0=0.1000 RMT= 2.5000 Z: 51.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0. Z=0.7872 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=0.1000 RMT= 1.9500 Z: 52.0 LOCAL ROT MATRIX: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 0 Te NPT= 781 R0=0.1000 RMT= 1.9500 Z: 52.0 LOCAL ROT MATRIX: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120403/9bce07f8/attachment.htm
[Wien] lapw1 failed
But check the final results with RKMAX 3 or 3.5 !! Am 29.04.2011 23:44, schrieb Yang Ding: Dear prof. Marks, I reduced the Rkmax to 2.5 , and now calculation is going well. Many thanks for the help! best regards, Yang Ding On 4/28/2011 11:49 PM, Laurence Marks wrote: The size/plane waves scales as Rkmax/min(rmt) so with hydrogen of 0.5 rmt 2.5 or so is fine. Look in the faq about hydrogen. On Apr 28, 2011 11:20 PM, Yang Ding yangding at aps.anl.gov mailto:yangding at aps.anl.gov wrote: Dear Professor Marks, Many thanks for your quick reply. I used default RKMAX 7.0 in calculations. I have read the FAQ on the wien2k web page, but I still have not found the clues. What confused me is that the workstation has 24 GB memory, but why still not enough for the calculations? Would you please educate me a bit on how to increase the memory? I will try RKMAX as 2.5 and increase the RMT of C as you suggested. Thanks again, Yang On 4/28/2011 10:07 PM, Laurence Marks wrote: Almost certainly it is what it implies -- there is not enough memory for the calculation to run. Did you run with a small RKMAX, e.g. 2.5? (Check the FAQ). N.B., you may need to use .lcore or increase the RMT of the C otherwise you lose some of the C 1s core electrons. 2011/4/28yangding at aps.anl.gov mailto:yangding at aps.anl.gov: Dear WIEN users, I am using WIEN10.1 to calculate the CO(C5H5)2 (structure file is attached). However, I always got error message during lapw1 process. There is no detailed error information in the lapw1.error file except for Error in LAPW1. The Dayfile and STDOUT messages are listed as following. I will appreciate if you could provide any clue on this problem. regards, Yang Ding -- System: Hardware: HP Z800 workstation (Intel XEON) OS: Fedora 11:0 RAM: 24 GB Virtual memory: 32 GB Dimension parameters: NMATMAX = 15 NUME = 5 -- Dayfile: start (Thu Apr 28 18:54:43 CDT 2011) with lapw0 (1/99 to go) cycle 1 (Thu Apr 28 18:54:43 CDT 2011) (1/99 to go) lapw0 (18:54:43) 83.169u 1.176s 1:24.67 99.5% 0+0k 64496+52288io 88pf+0w lapw1 (18:56:07) 32.515u 0.242s 0:32.81 99.8% 0+0k 104+17936io 0pf+0w error: command /home/yang/WIEN/lapw1 lapw1.def failed stop error -- STDOUT APW0 END forrtl: severe (41): insufficient virtual memory Image PC Routine Line Source lapw1 0051868D Unknown Unknown Unknown lapw1 00517195 Unknown Unknown Unknown lapw1 004B8130 Unknown Unknown Unknown lapw1 0047192A Unknown Unknown Unknown lapw1 0049C395 Unknown Unknown Unknown lapw1 0044E0FB Unknown Unknown Unknown lapw1 00412286 Unknown Unknown Unknown lapw1 0040DF5D Unknown Unknown Unknown lapw1 0043436C Unknown Unknown Unknown lapw1 00404ABC Unknown Unknown Unknown libc.so.6 003462C1EA4D Unknown Unknown Unknown lapw1 004049B9 Unknown Unknown Unknown stop error ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] lapw1 divide by zero error
Hello, I am getting a divide by zero error in the lapw1 routines. I compiled with the ifort 10 and mkl 9 compilers. To compile completely with no errors, I had to make the following changes n SRC_lapw1/hamilt.F program below for me using an older compiler. ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEXhelp_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do #these three lines below are also in hamilt.F that were uncommented !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) Once I run the TiC example, I get this error. hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lapw1 0049B8F2 Unknown Unknown Unknown lapw1 0049BAF0 Unknown Unknown Unknown lapw1 004932D4 Unknown Unknown Unknown lapw1 0042D547 hamilt_ 384 hamilt_tmp_.F lapw1 0041CC99 calkpt_ 156 calkpt_tmp_.F lapw1 0044A312 MAIN__ 61 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2B735713A30D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error It links to the following line in the hamilt.F program. !_REALcall vdcos(j_end(ihelp),help1,help_cos) Thanks for you help, Jason Vielma
[Wien] The coming LAPW1.ERROR
Dear wien2k users, I have calculated a structure of 66atoms, however, after several decades SCFs, an error was coming in lapw1.error. The detailed error is followed as: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri Jul 5 08:33:04 CST 2013 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top0.21269 Error in LAPW1 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top0.21269 Best regards, Tuo Cai -- ▲▲▲ Tuo Cai （Ph.D. candidate 2011） Materials Fatigue and Fracture Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016, P. R. China Tel: +86-24-83978023 Email: tcai...@imr.ac.cn; tuo...@gmail.com ▲▲▲ ___ 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] need your help
Dear All Please help me in fixing the following error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Regards SIkander ___ 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] need your help
Search the mailing list archive [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ]. When E-bottom and E-top are both -200, that typically indicates that something is likely wrong with the struct file [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html ]. On 10/25/2015 11:34 AM, sikander Azam wrote: Dear All Please help me in fixing the following error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Regards SIkander ___ 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] Problems with case.weighf file
Could it be that either your case.inhf file is not correct or that you do not have enough bands on all k-points (emax in case.in1) or NUME is too small in param.inc of SRC_lapw1 or ... ? I guess you need to debug it by putting a print statement in read_weight.f and check/printout what it tries to read in and where it fails. Am 19.03.2015 um 03:37 schrieb Fons Paul: I am still following up on my attempts at running a hybrid calculation. After seeing the ratio of PBE to PBE0 with MgO was only a factor of six, I have attempted again with four Ifiniband-connected nodes, each with 24 cores to carry out a PBE calculation. There are a total of four k-points (each on a different machine) and I have assigned 24 cores to each k-point using MPI parallelism. As the MPI parallelism I understand is over atoms, the number of atoms is a integral number of the number of MPI processes. I have changed all of the nodes to have SCRATCH=./“ Again, the calculation stopped when hf attempted to read in the aCGT.weighhf file. This file is 117,020 bytes long and it appears from the error message that there is not enough data in the file to satisfy the read statement at line 44 in read_weight. Does anyone have any suggestions as to what I might try next? lapw0:localhost:12 1:localhost:24 1:sagittarius-ib:24 1:draco-ib:24 1:libra-ib:24 granularity:1 extrafine:1 mats...@gemini.a04.aist.go.jp mailto:mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTls -l *weighhf -rw-rw-r-- 1 matstud matstud 117020 Mar 12 15:01 aCGT.weighhf mats...@gemini.a04.aist.go.jp mailto:mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTrun_lapw -hf -p -in1new 2 21 | tee runlog LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf Image PCRoutineLineSource hfc_mpi0066EC07 Unknown Unknown Unknown hfc_mpi0068AB27 Unknown Unknown Unknown hfc_mpi00688866 Unknown Unknown Unknown hfc_mpi004CA1A8 read_weight_ 44 read_weight.f hfc_mpi004A7E0C MAIN__ 24 hf.f hfc_mpi0040477E Unknown Unknown Unknown libc.so.6 00343F61ED5D Unknown Unknown Unknown hfc_mpi00404689 Unknown Unknown Unknown forrtl: severe (67): input statement requires too much data, unit 26, file /usr/local/share/wien2k/Fons/aCGT/aCGT.weighhf The above message repeats 46 times ___ 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
[Wien] error
Dear. Sir I doing volume optimization example for PrO2 antiferromagnetic but I am getting the following error DSTART ENDS 8.690u 0.250s 0:19.55 45.7% 0+0k 0+15040io 0pf+0w DSTART ENDS 8.590u 0.270s 0:13.14 67.4% 0+0k 0+15032io 0pf+0w DSTART ENDS 8.650u 0.290s 0:19.47 45.9% 0+0k 0+15048io 0pf+0w DSTART ENDS 9.370u 0.270s 0:21.48 44.8% 0+0k 0+14464io 0pf+0w DSTART ENDS 9.400u 0.280s 0:19.79 48.9% 0+0k 0+14464io 0pf+0w DSTART ENDS 9.460u 0.210s 0:14.02 68.9% 0+0k 0+14448io 0pf+0w 0.520u 0.270s 0:01.58 50.0% 0+0k 0+12208io 0pf+0w clmextrapol_lapw has generated a new Pr4O8.clmsum DSTART ENDS 9.440u 0.230s 0:19.35 49.9% 0+0k 0+14464io 0pf+0w 0.530u 0.230s 0:01.62 46.9% 0+0k 0+11920io 0pf+0w clmextrapol_lapw has generated a new Pr4O8.clmup DSTART ENDS 9.370u 0.270s 0:21.44 44.9% 0+0k 0+14456io 0pf+0w 0.580u 0.180s 0:01.52 50.0% 0+0k 0+11920io 0pf+0w clmextrapol_lapw has generated a new Pr4O8.clmdn LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 2ETEST: 0 CTEST: 0 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 3ETEST: 0 CTEST: 0 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 4ETEST: 8.09689586 CTEST: .5482409 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 5ETEST: .392864115000 CTEST: 1.3317536 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 6ETEST: .31773824 CTEST: .4756017 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 7ETEST: .289645355000 CTEST: .5308682 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 8ETEST: .185967585000 CTEST: 1.3074786 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 9ETEST: .067392945000 CTEST: 1.0939698 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 10ETEST: .02647228 CTEST: .7836616 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 11ETEST: .051298525000 CTEST: .9688346 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 12ETEST: .012656075000 CTEST: .8195906 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 13ETEST: .123091575000 CTEST: .6783106 LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END forrtl: severe (64): input conversion error, unit 47, file /home/saadaoui/WIEN2k/aicouch/Pr4O8/Pr4O8.clmvaldn Image PCRoutineLineSource mixer 004E7601 Unknown Unknown Unknown mixer 004E65D5 Unknown Unknown Unknown mixer 0049243A Unknown Unknown Unknown mixer 004497A2 Unknown Unknown Unknown mixer 00448FD1 Unknown Unknown Unknown mixer 00472436 Unknown Unknown Unknown mixer 0040D7BA MAIN__543 mixer.F mixer 00403C0C Unknown Unknown Unknown libc.so.6 2B047C583C4D Unknown Unknown Unknown mixer 00403B09 Unknown Unknown Unknown stop error ERROR status in Pr4O8_vol_-10.0 w2web © luitz.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] Error in Lapw1 using mBJ
Dear Users I am having problem in executing a file with mBJ. Fallowing error comes in Lapw1. Kindly guide me how to correct this error Error in LAPW1 ?'SELECT' - no energy limits found for L= 0??? ?'SELECT' - E-bottom -200.0?? E-top -200.0??? Thank you all Masood -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120510/107027ef/attachment.htm
[Wien] Error in Lapw1 using mBJ
When does it occur? Directly at the 1st iteration or later? On Thu, 10 May 2012, Masood Yousaf wrote: Dear Users I am having problem in executing a file with mBJ. Fallowing error comes in Lapw1. Kindly guide me how to correct this error Error in LAPW1 ?'SELECT' - no energy limits found for L= 0??? ?'SELECT' - E-bottom -200.0?? E-top -200.0??? Thank you all Masood
Re: [Wien] Error in parallel calculation
Most likely, you run out of memory. You have just 32 GM Ram. I suggest to use only 4 k-parallel jobs and omp_lapw1:2. This will anyway run as fast as 8*1 jobs. While lapw1 is running, use "top" to see its memory/cpu consumption. Am 23.10.2023 um 11:37 schrieb Victor Zenou: Dear Wien2k users! I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium atom (primitive cell) at different interstitial sites. Itried a parallel job with 8 cores, which worked for me in the past for another case in the same system. In *.machines file I used the following: 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 omp_global:8 omp_lapw1:1 omp_lapw2:1 I got error at the first cycle. The lapw1.error file showed: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Mon 18 Sep 23:22:37 IDT 2023 ** check ERROR FILES! Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Out of 8 cores (lapw1_1 to lapw1_8), 4 showed error: lapw1_1.error lapw1_3.error lapw1_4.error lapw1_6.error All showed: Error in LAPW1 I’m using WIEN2k_23.2 on a computer built with i7-10700 processor @ 2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD. Best regards, Victor ___ 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: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.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] Error in Band gap calculation with mBJ
Respected Prof. Mark and Wien2k users In my calculations mBJ-GGA was successfully executed after that I get this error in first step of band gap calulation i,e.x lapw1 -band Error in LAPW1 ?'INILPW' - Invalid k-point file on unit?? 4?? ?'LAPW1' - INILPW aborted unsuccessfully. Thank You so much for your previous guidance. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120506/3e52b096/attachment.htm
[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] forrtl: severe (41): insufficient virtual memory (file attached!!)
The dayfile indicates that you are doing a non-mpi, but k-point parallel calculation using 8 k-parallel lapw1 jobs per node. (only lapw0 runs mpi-parallel) However, the timing is strange: tachyon1218(1) 527.132u 2.121s 25:49.23 34.1% indicating that a job which should run 530 seconds (9 minutes) needs actually 3 times as long. This usually means that i) your memory is insufficient, or ii) somebody else is using the same node too or iii) it is not a real 8-core but eg. only a 4 core node. In any case, the error is in lapwso (which is never mpi-parallel), and it seems rather clear, that you do not have enough memory to run 8 parallel lapwso jobs on one node. Modify your script such that you are using only 4 parallel jobs per node. That should be much faster and the memory should probably be sufficient. Am 15.04.2012 02:49, schrieb hyunjung kim: Dear all, (I'm sorry, I forgot to attach file which including error message and job script files) I constantly got following error messages when the parallel job was submitted. I attach it. Also the generated .machines file is attached, please check whether it is properly generated or not. I intended to do 24 k-point parallelized job. The compiler version is fortran : ifort, 12.0 (2011.3.174), mpif90 [ I got same error message within ifort 11.1 version, so I guess that fortran version is not the origin of this problem..] openmpi : 1.4.5 FFTW2 : 2.1.5 CC : icc, 12.0 (2011.3.174) compiler option O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L$(FFTWPATH)/lib -lfftw_mpi -lfftw $(R_LIBS) FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include MP MPIRUN commando : mpirun -mca btl self,openib -mca plm_rsh_num_concurrent 400 -mca oob_tcp_listen_mode listen_thread -mca plm_rsh_tree_spawn 1 -np _NP_ -machinefile _HOSTS_ _EXEC_ The error messages is: ~~ abbreviation ~ LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END forrtl: severe (41): insufficient virtual memory Image PC Routine Line Source libintlc.so.5 2B0540E88F7A Unknown Unknown Unknown libintlc.so.5 2B0540E87AF5 Unknown Unknown Unknown libifcoremt.so.5 2B0540058CF2 Unknown Unknown Unknown libifcoremt.so.5 2B053FFCAAAB Unknown Unknown Unknown libifcoremt.so.5 2B054001AFBA Unknown Unknown Unknown libifcoremt.so.5 2B054001AE11 Unknown Unknown Unknown lapwso 004281C0 MAIN__ 131 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown lapwso 004029A9 Unknown Unknown Unknown forrtl: severe (41): insufficient virtual memory Image PC Routine Line Source libintlc.so.5 2B5D32256F7A Unknown Unknown Unknown libintlc.so.5 2B5D32255AF5 Unknown Unknown Unknown libifcoremt.so.5 2B5D31426CF2 Unknown Unknown Unknown libifcoremt.so.5 2B5D31398AAB Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8FBA Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8E11 Unknown Unknown Unknown lapwso 00409A6A hmsout_mp_init_hm 78 modules.f lapwso 004280E2 MAIN__ 130 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown ~~ abbreviation ~~ I note that the compilation was done without any error messages. Any advice will be greatly appreciated! Hyun-Jung Kim (Ph.D student)| phone : ++82 10 7335 7889 Department of Physics| Hanyang University| e-mail: angpangmokjang at h mailto:hyunjung at fhi-berlin.mpg.deanmail.net http://anmail.net 17 Haengdang-Dong| 133-791 Seongdong-Ku,Seoul/Korea| www: http://physics.hanyang.ac.kr/~sst/ = ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax
[Wien] parallel task stops at the end of LAPW1
On Tuesday 21 July 2009 21:08:36 Pawel Lesniak wrote:
Try running lapw1 uplapw1_1.def
I have tried
lapw1 uplapw1_1.def
It works o'k. But if I make
lapw1 uplapw1_1.def
it comes to background, executes (normal CPU %, regular filling of the
vector file, at the end - all files look normal with zero error file),
and after execution there is ever lasting lapw1 in list of command top.
It has now zero CPU % and looks like it waits something for a long time.
So, lapw1 does not return from background .
What C-shell are you using? If it's tcsh 6.15.01 or newer, you have
to apply a small patch to your wien2k package.
Astron 6.14.00 25 March 2005
What patch did you mean?
Best regards
Lyudmila Dobysheva
On Tuesday 21 July 2009 Lyudmila Dobysheva wrote:
Non-parallel calculation works well, but the parallel over k-points stops
in lapw1.
More precisely in lapw1para_lapw: the execution does not return from the
line: (cd $PWD;$t $exe ${def}_$loop.def;rm -f .lock_$lockfile[$p])
.time1_$loop
It performs entirely lapw1_N (up to STOP ' LAPW1 END'),
cleans the uplapw1_N.error files,
and stops.
top shows that there are 8*lapw1,
1+8* lapw1_para's
and one reappearing sleep. All with zero CPU %.
.lockfiles exist in the directory.
If .lockfiles exists, then
Try running
lapw1 uplapw1_1.def
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[Wien] wien2k parallelization error
Dear wien2k experts, I got following error while running "x lapw1 -p" starting parallel lapw1 at Sun Aug 14 01:26:54 IST 2016 -> starting parallel LAPW1 jobs at Sun Aug 14 01:26:54 IST 2016 running LAPW1 in parallel mode (using .machines) *@: Expression Syntax.* 0.042u 0.838s 0:00.32 271.8%0+0k 0+0io 0pf+0w error: command /home/soumen/INSTALL-PACKAGES/wien2k_14_2_mpi/lapw1para lapw1.def failed my .machines file is granularity:1 1:compute-0-0:6 residue:compute-0-0:1 lapw0:compute-0-0:6 lapw1:compute-0-0:6 *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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] [SPAM?] Lapw1 error
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[Wien] [SPAM?] Lapw1 error
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Re: [Wien] error in lapw1
As it says, the problem is that it cannot open the TiC.vector file in the directory '/work/02212/miz016/WIEN2K/data/scratch/'. The problem might with how you defined SCRATCH, probably you should set it to use the current case directory [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01470.html]. This is the detail error in the lapw1.error file. Error in LAPW1 'INILPW' - can't open unit: 10 'INILPW' -filename: /work/02212/miz016/WIEN2K/data/scratch/TiC.vector 'INILPW' - status: unknown form: unformatted 'LAPW1' - INILPW aborted unsuccessfully. ___ 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 we calculate formation energy for a system
Dear all, When we calculate the layer structre of P, we get the following erro : ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Wed Apr 22 23:51:41 CST 2015 ** check ERROR FILES! Error in LAPW1 Cholesky INFO =1 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Error in LAPW1 Cholesky INFO =1 'SECLR4' - POTRF (Scalapack/LAPACK) failed. How to solve this problem? ___ 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] problems with ssh/csh (or so) on a cluster
You are right, I got something mixed up. Now it is working. Seems to be the only mistake was to only give one node in the machines file. Thank you very much. Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 17. September 2008 14:29 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problems with ssh/csh (or so) on a cluster Now we start mixing up things (and probably many different test runs on your side). You said you can run without parallelization ? in such a case you MUST be able to run x lapw1 (or, once you have lapw1.def created by the first x lapw1 call), lapw1 lapw1.def the error message is quite obvious: the file test.vsp does NOT exist !! (of course it does not exist when you are not in the right directory), but otherwise this file has been generated byx lapw0 (this is the step before lapw1 and you mentioned, it is working ok. In addition, can you do on your local computer: cd test x lapw1 (or lapw1 lapw1.def) if not, try to repeat lapw0: x lapw0 (if this does not work, you have not completed an initialization,...) Its impossible to fix a problem from the outside, since I can never imagine what could have been gone wrong before. Ludwig, Christian schrieb: I actually did that, I figured you just forgot it :) Still, I get the lapw1.error I showed you. Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 17. September 2008 12:14 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problems with ssh/csh (or so) on a cluster Sorry, my fault. One hase to change into the proper dir. ssh node cd /dir/subdir/workingdir ; lapw1 lapw1.def ssh node lapw1 lapw1.def results in LAPW1 - Error. The lapw1.error file reads 'INILPW' - can't open unit: 18 'INILPW' -filename: test.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. which tells me absolutely nothing. -- 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 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] Wienncm
Dear All, I have compiled the code Wienncm in my machine with the following options: SYSTEM: generic COMPILER : ifort COMPILERC : cc parallel_options : setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Compiler options, BLAS and LAPACK :O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/Compiler/11.1/038/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 There was no compilation error detected. I used same options to compile Wien2k as well (which is running properly). In order to check the executables I am doing a scf calculation for one of the system given in the example (febcc). I used the .struct and .inncm files as given in the example directory. I used the command runncm -cc 0.0001 -p. lapw0 executes properly, however lapw1 gives the error: (1) in febcc.dayfile: lapw1 -ncm -p (11:51:51) starting parallel lapw1 at Fri May 11 11:51:51 EDT 2012 - starting parallel LAPW1 jobs at Fri May 11 11:51:51 EDT 2012 running LAPW1 in parallel mode (using .machines) 5 number_of_parallel_jobs ** LAPW1 crashed! 3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w stop error (2) In lapw1.error: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012 ** check ERROR FILES! I tried to the same calculation for other systems too, but received the same error. Please help me to resolve this issue. Thank you, Hena Das -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120511/3c3d6488/attachment.htm
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
Re: [Wien] error in mixer
Dear Prof. Laurence Marks Thank you for your reply. I tried to run the program for the case which I was sure about it and it has been run on other system. Unfortunately, it was stopped at the first cycle in lapw1 with the following error: > stop error lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unknown libmkl_intel_thre 145553ED09C3 Unknown Unknown Unknown libmkl_intel_thre 145553ED43AC Unknown Unknown Unknown libmkl_core.so 145552BF467C Unknown Unknown Unknown libmkl_def.so 1455506CE1E9 Unknown Unknown Unknown libmkl_def.so 1455506D31C3 Unknown Unknown Unknown libmkl_def.so 1455506B8C72 Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (168): Program Exception - illegal instruction lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unknown libmkl_intel_thre 145553ED09C3 Unknown Unknown Unknown libmkl_intel_thre 145553ED43AC Unknown Unknown Unknown libmkl_core.so 145552BF467C Unknown Unknown Unknown libmkl_def.so 1455506D11E9 Unknown Unknown Unknown libmkl_def.so 1455506D61C3 Unknown Unknown Unknown libmkl_def.so 1455506BBC72 Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (168): Program Exception - illegal instruction lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unknown libmkl_intel_thre 145553ED09C3 Unknown Unknown Unknown libmkl_intel_thre 145553ED43AC Unknown Unknown Unknown libmkl_core.so 145552BF467C Unknown Unknown Unknown libmkl_def.so 1455506E21E9 Unknown Unknown Unknown libmkl_def.so 1455506E71C3 Unknown Unknown Unknown libmkl_def.so 1455506CCC72 Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (168): Program Exception - illegal instruction lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unknown libmkl_intel_thre 145553ED09C3 Unknown Unknown Unknown libmkl_intel_thre 145553ED43AC Unknown Unknown Unknown libmkl_core.so 145552BF467C Unknown Unknown Unknown libmkl_def.so 1455506C31E9 Unknown Unknown Unknown libmkl_def.so 1455506C81C3 Unknown Unknown Unknown libmkl_def.so 1455506ADC72 Unknown Unknown Unknown Im
Re: [Wien] error in mixer
You said it works in sequential mode. It also seems to work on a few parallel nodes, but not on all. Conclusion: Some of your machines are maybe 32 bit machines ??? Type: lse It should give you a list oflapw1_x.error files. The one of non-zero length are the one which crashed. Compare it to your .machines file and you find which machines work and which one do not. Am 24.04.2020 um 19:24 schrieb Mohad Abbasnejad: Dear Prof. Laurence Marks Thank you for your reply. I tried to run the program for the case which I was sure about it and it has been run on other system. Unfortunately, it was stopped at the first cycle in lapw1 with the following error: > stop error lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_ 75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unknown libmkl_intel_thre 145553ED09C3 Unknown Unknown Unknown libmkl_intel_thre 145553ED43AC Unknown Unknown Unknown libmkl_core.so 145552BF467C Unknown Unknown Unknown libmkl_def.so 1455506CE1E9 Unknown Unknown Unknown libmkl_def.so 1455506D31C3 Unknown Unknown Unknown libmkl_def.so 1455506B8C72 Unknown Unknown Unknown Image PC Routine Line Source forrtl: severe (168): Program Exception - illegal instruction lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_ 75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unknown libmkl_intel_thre 145553ED09C3 Unknown Unknown Unknown libmkl_intel_thre 145553ED43AC Unknown Unknown Unknown libmkl_core.so 145552BF467C Unknown Unknown Unknown libmkl_def.so 1455506D11E9 Unknown Unknown Unknown libmkl_def.so 1455506D61C3 Unknown Unknown Unknown libmkl_def.so 1455506BBC72 Unknown Unknown Unknown Image PC Routine Line Source forrtl: severe (168): Program Exception - illegal instruction lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_ 75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unknown libmkl_intel_thre 145553ED09C3 Unknown Unknown Unknown libmkl_intel_thre 145553ED43AC Unknown Unknown Unknown libmkl_core.so 145552BF467C Unknown Unknown Unknown libmkl_def.so 1455506E21E9 Unknown Unknown Unknown libmkl_def.so 1455506E71C3 Unknown Unknown Unknown libmkl_def.so 1455506CCC72 Unknown Unknown Unknown Image PC Routine Line Source forrtl: severe (168): Program Exception - illegal instruction lapw1 00404A4E Unknown Unknown Unknown libc.so.6 1455524B30B3 Unknown Unknown Unknown lapw1 00404B4C Unknown Unknown Unknown lapw1 0042F221 MAIN__ 61 lapw1_tmp_.F lapw1 0040CCB5 calkpt_ 171 calkpt_tmp_.F lapw1 00425769 hns_ 613 hns_tmp_.F lapw1 00413233 dsyr2m_ 75 dsyr2m.f libmkl_intel_lp64 145554EF0D99 Unknown Unknown Unkn
[Wien] How to run lapw1 and lapw2 in mpi parallelization
Dear Colleagues, I want to run wien2k_07.3 in mpi parallelization. The lapw0para is OK. However, lapw1para stop with error. My .machines file is as following: .machines # 1:node17.emlab 1:node13.emlab lapw0:node17.emlab node13.emlab lapw1:node17.emlab node13.emlab lapw2:node17.emlab node13.emlab granularity:1 extrafine:1 - The case.dayfile is as following: case.dayfile lapw1 -up -p (03:10:34) starting parallel lapw1 at Sat Jan 26 03:10:3 4 EST 2008 - starting parallel LAPW1 jobs at Sat Jan 26 03:10:34 EST 2008 Sat Jan 26 03:10:34 EST 2008 - Setting up case case for parallel execution Sat Jan 26 03:10:34 EST 2008 - of LAPW1 Sat Jan 26 03:10:34 EST 2008 - running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine set 0.083u 0.415s 0:00.43 113.9%0+0k 0+200io 0pf+0w error: command /home/opt/wien2k_AMD/lapw1para -up uplapw1.def failed stop error -- If I run /home/opt/wien2k_AMD/lapw1para -up uplapw1.def directly, the stdout is following: stdout of lapw1para starting parallel lapw1 at Sat Jan 26 03:18:19 EST 2008 - starting parallel LAPW1 jobs at Sat Jan 26 03:18:19 EST 2008 Sat Jan 26 03:18:19 EST 2008 - Setting up case case for parallel execution Sat Jan 26 03:18:19 EST 2008 - of LAPW1 Sat Jan 26 03:18:19 EST 2008 - running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine set @: Expression Syntax. -- The last line seems to be the error message. I trace into the script lapw1para and locate that the error occurs at following segment: lapw1para # modify weights set i = 1 set sumn = 0 while ($i = $#weigh) @ weigh[$i] *= $klist @ weigh[$i] /= $sumw @ weigh[$i] /= $granularity if ($weigh[$i] == 0 ) then @ weigh[$i] ++ # oops, we divided by too big a number endif @ sumn += $weigh[$i] @ i ++ end However, k-point parallelization is OK for lapw1. I sincerely appreciate any reply. Best regards, Xu Zuo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080126/dcb28f76/attachment.html
[Wien] forrtl: severe (41): insufficient virtual memory (file attached!!)
Dear all, (I'm sorry, I forgot to attach file which including error message and job script files) I constantly got following error messages when the parallel job was submitted. I attach it. Also the generated .machines file is attached, please check whether it is properly generated or not. I intended to do 24 k-point parallelized job. The compiler version is fortran : ifort, 12.0 (2011.3.174), mpif90 [ I got same error message within ifort 11.1 version, so I guess that fortran version is not the origin of this problem..] openmpi : 1.4.5 FFTW2 : 2.1.5 CC : icc, 12.0 (2011.3.174) compiler option O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include L Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L$(FFTWPATH)/lib -lfftw_mpi -lfftw $(R_LIBS) FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include MP MPIRUN commando: mpirun -mca btl self,openib -mca plm_rsh_num_concurrent 400 -mca oob_tcp_listen_mode listen_thread -mca plm_rsh_tree_spawn 1 -np _NP_ -machinefile _HOSTS_ _EXEC_ The error messages is: ~~ abbreviation ~ LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource libintlc.so.5 2B0540E88F7A Unknown Unknown Unknown libintlc.so.5 2B0540E87AF5 Unknown Unknown Unknown libifcoremt.so.5 2B0540058CF2 Unknown Unknown Unknown libifcoremt.so.5 2B053FFCAAAB Unknown Unknown Unknown libifcoremt.so.5 2B054001AFBA Unknown Unknown Unknown libifcoremt.so.5 2B054001AE11 Unknown Unknown Unknown lapwso 004281C0 MAIN__131 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown lapwso 004029A9 Unknown Unknown Unknown forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource libintlc.so.5 2B5D32256F7A Unknown Unknown Unknown libintlc.so.5 2B5D32255AF5 Unknown Unknown Unknown libifcoremt.so.5 2B5D31426CF2 Unknown Unknown Unknown libifcoremt.so.5 2B5D31398AAB Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8FBA Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8E11 Unknown Unknown Unknown lapwso 00409A6A hmsout_mp_init_hm 78 modules.f lapwso 004280E2 MAIN__130 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown ~~ abbreviation ~~ I note that the compilation was done without any error messages. Any advice will be greatly appreciated! Hyun-Jung Kim (Ph.D student)| phone : ++82 10 7335 7889 Department of Physics | Hanyang University | e-mail: angpangmokjang at hanmail.net 17 Haengdang-Dong | 133-791 Seongdong-Ku,Seoul/Korea| www: http://physics.hanyang.ac.kr/~sst/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120415/b93c185d/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: error.zip Type: application/zip Size: 8025 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120415/b93c185d/attachment.zip -- next part -- An HTML attachment was scrubbed... URL: http
[Wien] forrtl: severe (41): insufficient virtual memory (file attached!!)
It is exactly what it says. You are trying to run more tasks on a single cpu than you have memory for. The idea of mpi is to share cpu and memory. If you have a cpu with 24 cores (unlikely) you might run (for instance) 3 tasks each using 8 cores, e.g. with three lines of node:8. You probably only have 8 cores, so for a large job you might use node:8 Please do a little google searching on the principles of mpi, much better than any email response. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Apr 14, 2012 7:49 PM, hyunjung kim angpangmokjang at hanmail.net wrote: Dear all, (I'm sorry, I forgot to attach file which including error message and job script files) I constantly got following error messages when the parallel job was submitted. I attach it. Also the generated .machines file is attached, please check whether it is properly generated or not. I intended to do 24 k-point parallelized job. The compiler version is fortran : ifort, 12.0 (2011.3.174), mpif90 [ I got same error message within ifort 11.1 version, so I guess that fortran version is not the origin of this problem..] openmpi : 1.4.5 FFTW2 : 2.1.5 CC : icc, 12.0 (2011.3.174) compiler option O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include L Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L$(FFTWPATH)/lib -lfftw_mpi -lfftw $(R_LIBS) FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -mcmodel=medium -i-dynamic -traceback -I$(MKLROOT)/include MP MPIRUN commando: mpirun -mca btl self,openib -mca plm_rsh_num_concurrent 400 -mca oob_tcp_listen_mode listen_thread -mca plm_rsh_tree_spawn 1 -np _NP_ -machinefile _HOSTS_ _EXEC_ The error messages is: ~~ abbreviation ~ LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource libintlc.so.5 2B0540E88F7A Unknown Unknown Unknown libintlc.so.5 2B0540E87AF5 Unknown Unknown Unknown libifcoremt.so.5 2B0540058CF2 Unknown Unknown Unknown libifcoremt.so.5 2B053FFCAAAB Unknown Unknown Unknown libifcoremt.so.5 2B054001AFBA Unknown Unknown Unknown libifcoremt.so.5 2B054001AE11 Unknown Unknown Unknown lapwso 004281C0 MAIN__131 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown lapwso 004029A9 Unknown Unknown Unknown forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource libintlc.so.5 2B5D32256F7A Unknown Unknown Unknown libintlc.so.5 2B5D32255AF5 Unknown Unknown Unknown libifcoremt.so.5 2B5D31426CF2 Unknown Unknown Unknown libifcoremt.so.5 2B5D31398AAB Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8FBA Unknown Unknown Unknown libifcoremt.so.5 2B5D313E8E11 Unknown Unknown Unknown lapwso 00409A6A hmsout_mp_init_hm 78 modules.f lapwso 004280E2 MAIN__130 lapwso.f lapwso 00402A9C Unknown Unknown Unknown libc.so.6 003CFA61D974 Unknown Unknown Unknown ~~ abbreviation ~~ I note that the compilation was done without any error messages. Any advice will be greatly appreciated! Hyun-Jung Kim (Ph.D student) | phone : ++82 10 7335 7889 Department of Physics | Hanyang University | e-mail: angpangmokjang at h hyunjung at fhi-berlin.mpg.de anmail.net 17 Haengdang-Dong | 133
[Wien] Wienncm
Hi Lyudmila Dobysheva, lapw1 has created some of the files, such as .processes, .machine1, .machine2, lapw*.def, lapw1.error, script. However .machine1 and .machine2 files are empty, which is supposed to be not the case. I have not received any messages in /var/mail/my_account regarding the Wienncm job. Waiting for your next suggestion. Thank you, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Hi [lyuk...@mail.ru] Sent: Wednesday, May 16, 2012 11:11 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Wienncm On 11.05.2012 22:12, Hena Das wrote: (2) In lapw1.error: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012 On 14.05.2012 20:19, Hena Das wrote: I tried to do without -p option, i.e serial run, it works perfect. I think the problem is in parallel run On 15.05.2012 19:58, Hena Das wrote: 2. Look in output1 and all other files that should be written by lapw1 of ncm. The program completed law0 and made the corresponding output files. However, output1 files had not been created, it might indicates lapw1 crashed at the beginning. As far as I understood lapw1 does not create any file, lapw1.error also, is it correct? Try to find the diagnostic, for example in my computer, a program sends a copy of diagnostic to the file /var/mail/my_account. Look in your system the file /var/mail/your_account maybe there is a letter from computer. I suspect that somewhere is a diagnostic like error while loading shared libraries 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), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru Skype: lyuka17, lyuka18 http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Wien2k_18.2: Error (bug) in min_lapw !?
Dear users, I have performed successful minimizations, but I have faced this problem with a specific system: --- * bla, bla, bla bla* LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop *>> (mini) arrived at end -> exit* *Fallback to compatibility mode with "old" save_lapw* *broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under case_2* *cp: cannot stat 'new_super.clmsum': No such file or directory* *clmextrapol_lapw did not extrapolate new density because of missing case.rsp* LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 2ETEST: 0 CTEST: 0 *#bla, bla, bla bla...* in cycle 41ETEST: .1371 CTEST: .0097762 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 0 *in cycle 42ETEST: .17435000 CTEST: .0057861* * LAPW0 END* *bc: Command not found.* *(standard_in) 1: syntax error* *(standard_in) 1: syntax error* *(standard_in) 1: syntax error* *set: Subscript out of range.* *test: Subscript out of range.* *>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit* --- Regards. ___ 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] What does it mean the commment " Unmatched " during SCF cycle
Dear Wien2k Users During the Volume optimization and after adding another point "-9 per cent " to get a good curve , I got this comment "Unmatched "even the calculation still running without error: The following show part of the SCF cycle with the comment "Unmatched " in cycle 5ETEST: .064458035000 CTEST: .0057531 Unmatched ". MIXER END CORE END CORE END SUMPARA END LAPWDM END LAPWDM END LAPWDM END LAPWDM END LAPWDM END LAPWDM END SUMPARA END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 - FERMI; weighs written LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END ORB END ORB END LAPW0 END in cycle 4ETEST: .03565563 CTEST: .0207127 Unmatched ". MIXER END What does it mean that ? Is there any problem ? Best regards -- 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
[Wien] Error in PAIRHESS and Error in LAPW1
Dears users, i am new user in wien2k community and i need your help i run my case ZnO with the version 11.1 but LAWP1 runs i have these errors Error in PAIRHESS and Error in LAPW1 Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/302ef641/attachment.htm
[Wien] Error in parallel calculation
Dear Wien2k users! I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium atom (primitive cell) at different interstitial sites. I tried a parallel job with 8 cores, which worked for me in the past for another case in the same system. In *.machines file I used the following: 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 omp_global:8 omp_lapw1:1 omp_lapw2:1 I got error at the first cycle. The lapw1.error file showed: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Mon 18 Sep 23:22:37 IDT 2023 ** check ERROR FILES! Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Out of 8 cores (lapw1_1 to lapw1_8), 4 showed error: lapw1_1.error lapw1_3.error lapw1_4.error lapw1_6.error All showed: Error in LAPW1 I’m using WIEN2k_23.2 on a computer built with i7-10700 processor @ 2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD. Best regards, Victor ___ 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
I have this error ! error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: essai.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Can someone tell me please what's can i do?! thanks in advance ___ 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 Lapw1 Seclr4 -PORTF(Scalapack/lapack) failed
i run scf without error but in lapw1-band I receive this message error. Cholesky Info = 5277 Seclr4 -PORTF(Scalapack/lapack) failed. please help me. ___ 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 lapw1 bug, WIEN2K_12?
Dear all: I am experiencing a problem with the (k-point) parallel version of lapw1 in the newest WIEN2K, version 12. lapw1 works fine in single processor mode but when I go to run lapw1 -p I get the error messages below. I was using the 2010 version of WIEN2K and did not have these problems. Any ideas? Thanks in advance for your help - David Parker dp3 at head:CoSi$ x lapw1 -p starting parallel lapw1 at Mon Aug 6 10:50:10 EDT 2012 - starting parallel LAPW1 jobs at Mon Aug 6 10:50:10 EDT 2012 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs [1] 15388 bash: line 0: cd: /home/dp3/CoSi: No such file or directory LAPW1 - Error [1] + Done ( ( $remote $machine[$p] ... [1] 15413 bash: line 0: cd: /home/dp3/CoSi: No such file or directory LAPW1 - Error [1] + Done ( ( $remote $machine[$p] ... [1] 15438 bash: line 0: cd: /home/dp3/CoSi: No such file or directory LAPW1 - Error [1] + Done ( ( $remote $machine[$p] ... [1] 15463 bash: line 0: cd: /home/dp3/CoSi: No such file or directory LAPW1 - Error [1] + Done ( ( $remote $machine[$p] ... [1] 15489 bash: line 0: cd: /home/dp3/CoSi: No such file or directory LAPW1 - Error [1] + Done ( ( $remote $machine[$p] ... [1] 15514 bash: line 0: cd: /home/dp3/CoSi: No such file or directory LAPW1 - Error [1] + Done ( ( $remote $machine[$p] ... [1] 15539 bash: line 0: cd: /home/dp3/CoSi: No such file or directory LAPW1 - Error [1] + Done ( ( $remote $machine[$p] ... node014(2) 0.000u 0.004s 0.01 0.00% 0+0k 0+0io 0pf+0w node014(2) 0.004u 0.004s 0.00 88.89% 0+0k 0+0io 0pf+0w node014(2) 0.000u 0.004s 0.01 0.00% 0+0k 0+0io 0pf+0w node014(2) 0.008u 0.004s 0.01 120.00% 0+0k 0+0io 0pf+0w node014(1) 0.004u 0.000s 0.01 40.00% 0+0k 0+0io 0pf+0w node014(1) 0.004u 0.008s 0.05 22.64% 0+0k 0+0io 0pf+0w node014(1) 0.000u 0.008s 0.02 0.00% 0+0k 0+0io 0pf+0w CoSi.scf1_1: No such file or directory. Summary of lapw1para: node014 k=11user=0.02 wallclock=278.13 Here are the settings from the options file, I am using Ifort11.1 current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -DFFTW3 current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/local/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Here is the .machines file # granularity:1 1:node014:1 1:node014:1 1:node014:1 1:node014:1 extrafine:1
Re: [Wien] Need your help
You can read on the WIEN2k-FAQ: QTL-B page (link in the post at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09989.html ) about what it means to have an E-top -200.0 (like in your error message). In order to diagnosis why it could not find E-TOP, you should look at files like case.struct, case.in1, and case.scf1 as described in the WIEN2k usersguide [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11677.html ] and on the WIEN2k-FAQ: The SCF cycle fails after a few iterations page [ http://www.wien2k.at/reg_user/faq/scf.html ]. On 7/10/2015 10:19 AM, sikander Azam wrote: Dear All please help me how to solve this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Regards Azam ___ 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] possible lapw1para bug?
Dear Colleagues, I want to run wien2k_07.3 in mpi parallelization. The lapw0para is OK. However, lapw1para stop with error. My .machines file is as following: .machines # 1:node17.emlab 1:node13.emlab lapw0:node17.emlab node13.emlab lapw1:node17.emlab node13.emlab lapw2:node17.emlab node13.emlab granularity:1 extrafine:1 - The case.dayfile is as following: case.dayfile lapw1 -up -p (03:10:34) starting parallel lapw1 at Sat Jan 26 03:10:3 4 EST 2008 - starting parallel LAPW1 jobs at Sat Jan 26 03:10:34 EST 2008 Sat Jan 26 03:10:34 EST 2008 - Setting up case case for parallel execution Sat Jan 26 03:10:34 EST 2008 - of LAPW1 Sat Jan 26 03:10:34 EST 2008 - running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine set 0.083u 0.415s 0:00.43 113.9%0+0k 0+200io 0pf+0w error: command /home/opt/wien2k_AMD/lapw1para -up uplapw1.def failed stop error -- If I run /home/opt/wien2k_AMD/lapw1para -up uplapw1.def directly, the stdout is following: stdout of lapw1para starting parallel lapw1 at Sat Jan 26 03:18:19 EST 2008 - starting parallel LAPW1 jobs at Sat Jan 26 03:18:19 EST 2008 Sat Jan 26 03:18:19 EST 2008 - Setting up case case for parallel execution Sat Jan 26 03:18:19 EST 2008 - of LAPW1 Sat Jan 26 03:18:19 EST 2008 - running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine set @: Expression Syntax. -- The last line seems to be the error message. I trace into the script lapw1para and locate that the error occurs at following segment: lapw1para # modify weights set i = 1 set sumn = 0 while ($i = $#weigh) @ weigh[$i] *= $klist @ weigh[$i] /= $sumw @ weigh[$i] /= $granularity if ($weigh[$i] == 0 ) then @ weigh[$i] ++ # oops, we divided by too big a number endif @ sumn += $weigh[$i] @ i ++ end However, k-point parallelization is OK for lapw1. Is this a bug of lapw1para? Or the .machines file is bad. Best Regards, Xu Zuo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080130/ddd98d9f/attachment.html
[Wien] Problem in SO calculation
Dear users, I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error Thank you in advance... ___ 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 in SO calculation
See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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] (no subject)
Dear WIEN2k users I made the LiCoO2 calculated and it gives error after scf Error in LAPW1 'INILPW' - can not open unit: 18 'INILPW' - filename: LiCoO2.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. thanks in advance jamal sayah ___ 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] lapw1 error
Dear users, I have performed a simple scf calculation for SrTiO3 using Wien2k_08. If I run scf with k point set to 100, it runs smoothly. But when I increase the number of k point to 1000 or 1, it stops and shows error: LAPW0 END SELECT - Error stop error In *lapw1.error* file ?'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0? When I run the job parallel, it shows error LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N ctest: Subscript out of range. Does anyone have a comment? How should I fix this problem? I'll appreciate your answer. Regards Hua Peng - Hua Peng Department of Physics ShanDong University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101127/c8d9bbb2/attachment.htm
[Wien] error in lapw1
Dear Prof. Peter Blaha and Wien2k Users, I was trying to compile WIEN2k_11 version in HPC redhat-5.6 with intel fortran compiler (composer_xe_2011_sp1.6.233) and with open mpi-1.4.3 version. I could able to compile with out any error. Now I am submitting trial job through the script. For the two atom systems it is running fine (Example TiC ), but when I am running more than two atom system I am getting error in lapw1. Here is my dayfile lapw1 -p (11:07:49) starting parallel lapw1 at Fri Mar 16 11:07:49 IST 2012 - starting parallel LAPW1 jobs at Fri Mar 16 11:07:49 IST 2012 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs cn009(5) 0.126u 0.014s 0:00.70 18.5% 0+0k 0+0io 5pf+0w cn009(5) 0.130u 0.011s 0:00.30 46.6% 0+0k 0+0io 0pf+0w ** LAPW1 crashed! 0.286u 0.133s 0:07.64 5.3% 0+0k 0+0io 6pf+0w error: command /home/lapw1para lapw1.def failed stop error Can any one help me to rectify this error. -- Swetarekha Ram,
[Wien] LAPW1 error
Dear wien2k users and developers I have encountered several error message with wien2k11 using Intel Fortran composer 2011. Calculation of scf of TiC gives the following message LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw1 00431C4D hns_ 364 hns_tmp_.F lapw1 00411A73 calkpt_ 171 calkpt_tmp_.F lapw1 004470D3 MAIN__ 61 lapw1_tmp_.F lapw1 004088BC Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1 004087B9 Unknown Unknown Unknown stop error I tried again. But this time scf was successful but unable to run x lapw1 -band of bandstructure in the task. The following error message comes: forrtl: severe (24): end-of-file during read, unit 5, file /home/james/TiC1/TiC1.in1c Image PCRoutineLineSource lapw1c 0059997A Unknown Unknown Unknown lapw1c 00598476 Unknown Unknown Unknown lapw1c 004C7170 Unknown Unknown Unknown lapw1c 0048378F Unknown Unknown Unknown lapw1c 00482C97 Unknown Unknown Unknown lapw1c 004A2E81 Unknown Unknown Unknown lapw1c 0044380F inilpw_ 340 inilpw.f lapw1c 004465D3 MAIN__ 42 lapw1_tmp_.F lapw1c 0040892C Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1c 00408829 Unknown Unknown Unknown 0.004u 0.012s 0:00.14 7.1% 0+0k 4264+16io 19pf+0w error: command /home/james/wien2k/lapw1c lapw1.def failed What might be the cause of this error. please help thanks in advance Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/d1697ff9/attachment.htm
Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option
On 01/08/2014 01:20 AM, Oleg Rubel wrote: I wonder if anybody can reproduce this error? I can. I used only MPI-parallelism: $ cat .machines 1: localhost localhost $ x lapw1 -up -p w2k_dispatch_signal(): received: Segmentation fault $ cat uplapw1.error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Wed Jan 8 10:26:39 CET 2014 ** check ERROR FILES! Error in LAPW1 'Unknow' - Process termination signal received Wien2k v13.1; Intel Fortran v11.0.074; MKL v10.1.0.015; MVAPICH2 $ cat $WIENROOT/VERSION WIEN2k_13.1 (Release 17/6/2013) `cat $WIENROOT/COMPILER` -V Intel(R) Fortran Intel(R) 64 Compiler Professional for applications running on Intel(R) 64, Version 11.1Build 20090630 Package ID: l_cprof_p_11.1.046 with Open MPI 1.4.4 HTH, Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in Parallel LAPW1
Dear WIEN2K developers and users, I am running the latest WIEN2K_19.1 on a Linux machine with Intel 19.0.1.144 compiler set and MKL math libraries. I ran a test on a water molecule, and it passed the serial execution. However, when I ran it in parallel on two nodes with the following .machines file: granularity:1 lapw0: machine1 machine2 1:machine1 machine2 Extrafine:1 It crashed with error messages in file “lapw1.error” as **. Error in Parallel LAPW1’ **. LAPW1 STOPPED **. Check ERROR FILES! SEP INFOR = -21 ‘SECLR4’ - SYEVX (Scalapack/LAPACK) failed. ‘Unknow’ - Process termination signal received. Can you please help me fix this problem on the parallel version of lapw1? Thanks. Hanning Chen, Ph.D. Department of Chemistry American University Washington, DC 20016 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to fix this error?
Hello again Now and trying to execute the example of rutile i found this error at the level of mixer program as before: regabdou@algerien1970-Dell:~/WIEN2k/TiO2-min$ run_lapw -p -fc 1.0 hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weighs written STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END *** Error in `/home/regabdou/wien2k-2014/mixer': malloc(): memory corruption: 0x083be1b0 *** stop error I will be very grateful -- 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
[Wien] Error in Commandline: x lapw1 -band
During execution of band structure task at command x lapw1 -band i am getting following message Commandline: *x lapw1 -band * Program input is: *""* At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c') Fortran runtime error: End of file 0.003u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /opt/wien2k/lapw1c lapw1.def failed During execution of initialize calculation i kept every parameter by default and my batch files seems to be OK My DoS plot, electron density, volume optimization task were performed very well. But in band structure task after generating kmesh using xcrysden eigenvalue calculation (x lapw1 -band) gives above error massege My version is wien2k_17.1 ___ 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 run_lapw
Dear users, I have installed wien version 9 successfully (without any error) on my computer (Linux CentOs 5.4, 2.6.18-164.el5 # x86_64 GNU/Linux), fortran compiler ifort 10, using these commands: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/mkl/9.0/lib/em64t -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread However, as I try to run the program by run_lapw, I receive this error and it stops. LAPW0 END forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lapw1 00489A36 Unknown Unknown Unknown lapw1 00489C34 Unknown Unknown Unknown lapw1 004813E8 Unknown Unknown Unknown lapw1 00427454 hamilt_ 375 hamilt_tmp_.F lapw1 00415210 calkpt_ 156 calkpt_tmp_.F lapw1 00443D87 MAIN__ 60 lapw1_tmp_.F lapw1 0040C242 Unknown Unknown Unknown libc.so.6 0034FCA1D994 Unknown Unknown Unknown lapw1 0040C169 Unknown Unknown Unknown stop error I was wondering if anyone could help me. Thanks in advance. Best regards, - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101021/2f3f8d6f/attachment.htm
[Wien] error in run_lapw
Dear users, I have installed wien version 9 successfully (without any error) on my computer (Linux CentOs 5.4, 2.6.18-164.el5 # x86_64 GNU/Linux), fortran compiler ifort 10, using these commands: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/mkl/9.0/lib/em64t -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread However, as I try to run the program by run_lapw, I receive this error and it stops. LAPW0 END forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lapw1 00489A36 Unknown Unknown Unknown lapw1 00489C34 Unknown Unknown Unknown lapw1 004813E8 Unknown Unknown Unknown lapw1 00427454 hamilt_ 375 hamilt_tmp_.F lapw1 00415210 calkpt_ 156 calkpt_tmp_.F lapw1 00443D87 MAIN__ 60 lapw1_tmp_.F lapw1 0040C242 Unknown Unknown Unknown libc.so.6 0034FCA1D994 Unknown Unknown Unknown lapw1 0040C169 Unknown Unknown Unknown stop error I was wondering if anyone could help me. Thanks in advance. Best regards, - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101021/786e9e57/attachment.htm
Re: [Wien] error in lapw1
x lapw1 -h Am 30.03.2024 um 16:08 schrieb 夏宇阳: Dear prof.Blaha, Thank you very much ,sir. i forget it is a spin-polarized calculation. But when i use "lapw1 -h", it doesnt give me help information,but creates a blank "-h" and "fort.12" file for me. is there anything wrong? With regards - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43 主题: Re: [Wien] error in lapw1 It is missing the spherical potential, case.vsp Why ?? We don't know what you have done before. Did you run the scf cycle before ?? Is this a spin-polarized calculation ? Then you need to add -up or -dn switches. PS: x lapw1 -hdoes not harm. All our scripts have a -h (help) switch which just gives you some information. Am 30.03.2024 um 15:36 schrieb 夏宇阳: Dear all, there is a error when i do lapw1. it said: 'INILPW' - can't open unit: 18 'INILPW' -filename: 001relaxed.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. i think maybe the reason i wrongly used "lapw1 -h" to get help what should i do now? with regards ___ 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] problem with lapw1c
We are running WIEN2k 2010 in Linux (binary version). We have the this problem: We are trying to run a example without inverse symmetry (GaAs). The Wien2k generate the file $case.in1c and in2.c , but in the script run_lapw in the part lapw1c: total_exec lapw1 $it0 -c $para $nohns $readHinv0 the script run the lapw1 command. We have notice that in the 2009 version and in this part the script is total_exec lapw1c $it0 -c $para $nohns $readHinv0 What I mean is, you say that in the case of $case.in1c we must run with lapw1c but the script run_lapw try to execute lapw1, is this correct or I would change lapw1 for lapw1c. Well, in addition, we have made this change, but always appear the next error (with or whitout lapw1c). LAPW1 END Stop error And when we trace the program, the error appear in the line total_exec lapw1c $it0 -c $para $nohns $readHinv0 Any idea? Regards Amilcar
[Wien] Error during NMR calculations
Dear Prof. Peter Blaha and WIEN2k Users, I got an error when I was trying to calculate the NMR chemical shift of all atoms in NaCaPO4. The scf finished nicely (in parallel mode), but when I did "x_nmr_lapw -p " (after "x_nmr_lapw -mode in1 -focus O"), I got errors. Howver, nmr_q0 was created and I got an errors in LAPW1. The error was below: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Tue Sep 11 16:52:39 IDT 2018 ** check ERROR FILES! Error in LAPW1 and the output details are: klist ready nmr: klists done cd ./nmr_q0 ... x lapw1 -nmr -c -p -scratch ./ starting parallel lapw1 at Tue Sep 11 08:28:54 IDT 2018 -> starting parallel LAPW1 jobs at Tue Sep 11 08:28:54 IDT 2018 running LAPW1 in parallel mode (using .machines) 6 number_of_parallel_jobs [1] 659 [2] 711 [3] 787 [4] 863 [5] 976 [6] 1051 exciton10(1) 13730.809u 51.902s 4:03:10.73 94.46% 0+0k 0+0io 0pf+0w exciton10(1) 13665.578u 70.931s 8:16:25.69 46.12% 0+0k 0+0io 0pf+0w exciton10(1) 4.504u 15.270s 2:27.88 13.37% 0+0k 0+0io 0pf+0w exciton10(1) 13839.711u 66.818s 8:22:41.08 46.11% 0+0k 0+0io 0pf+0w exciton10(1) 13835.693u 70.164s 8:23:41.55 46.01% 0+0k 0+0io 0pf+0w exciton10(1) 13437.276u 54.243s 6:43:58.23 55.66% 0+0k 0+0io 0pf+0w Summary of lapw1para: exciton10 k=6 user=68513.6 wallclock=2294.88 ** LAPW1 crashed! 1.164u 2.922s 8:24:14.40 0.0% 0+0k 27024+1952io 235pf+0w error: command /home/qnt/sandeep/CODES/WIEN2k_18.1_libxc/lapw1cpara -c lapw1.def failed stop error Please suggest me what should I do in this case. I would be thankful to you. Thanks Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel ___ 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] GaAs: error SCF!!
You misunderstood something: GaAs does not have inversion symmetry, thus one must run the 1c/2c Usually this is triggered automtically during init_lapw and it should create case.in1c and case.in2c The presence of these files AND the absence of case.in1 !!! trigggers the use of the proper lapw1c instead of lapw1. Maybe it is best to start over again in a new task/directory. Am 16.11.2010 22:51, schrieb Jose Alfredo Camargo Martinez: Dear Prof. Blaha and Wien2K users, We ran GaAs.struct in Wien2k version 09, runs smoothly. We obtained an EF = 0,4. Now, in Wien2k10for GaAs.struct were obtained GaAs.in2c, GaAs.in1c and rename them as GaAs.in1 and GaAs.in2, ran the SCF, which converge and you get an EF = 0.10804!, But does not allow make Tasks!! Also, on the advice of Dr. Lyudmila Dobysheva, I change bsd-csh to tcsh in Lapw1, but neither worked. What should be the procedure to follow to correct the error? J. Camargo Department of Physics CINVESTAV-Mexico *De:* Peter Blaha pblaha at theochem.tuwien.ac.at *Para:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Enviado:* mi?,10 noviembre, 2010 05:08 *Asunto:* Re: [Wien] GaAs: error SCF!! GaAs does not have inversion symmetry, thus it should use case.in1c and not case.in1. Check your struct file (for inversion), and lapw1.def. In the latter case.in1c should be listed. Eventually you have the same problem in x_lapw as was listed before on the mailing list, when automatic determination of complex cases did not work out properly. Am 09.11.2010 18:26, schrieb Jose Alfredo Camargo Martinez: Dear Wien2k users, I build GaAs.struct, SCF run and get the following error: hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Image PC Routine Line Source lapw1 0859F5FD Unknown Unknown Unknown lapw1 0859EB75 Unknown Unknown Unknown lapw1 0855C5D8 Unknown Unknown Unknown lapw1 0852635A Unknown Unknown Unknown lapw1 08525C7B Unknown Unknown Unknown lapw1 085436FA Unknown Unknown Unknown lapw1 08064B51 inilpw_ 361 inilpw.f lapw1 08066E8F MAIN__ 42 lapw1_tmp_.F lapw1 080482A1 Unknown Unknown Unknown lapw1 085AA840 Unknown Unknown Unknown lapw1 08048161 Unknown Unknown Unknown stop error Check GaAs.struct, I'm almost sure it is correct. I can not find the error. What am I doing wrong? Thank you for your attention and cooperation. J. Camargo Department of Physics Escuchar Leer fon?ticamente CINVESTAV-Mexico ___ 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 -- 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.at mailto:blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] lapw1 problem with PbTiO3
I am doing a simple calculation with PbTiO3 and I am having a problem on the second SCF cycle. I get this error. # forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/PT/PT.in1 Image PCRoutineLineSource lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2B0950FCDC4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error # And this is in the dayfile # lapw1 (15:13:42) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error # Here is my struct file # PT P LATTICE,NONEQUIV.ATOMS: 499_P4mm MODE OF CALC=RELA unit=ang 7.530562 7.530562 7.882051 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Pb NPT= 781 R0=0.0500 RMT=3.2500 Z: 82.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5400 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=0.5000 RMT=1.8000 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0.5000 Z=0.1180 MULT= 1 ISPLIT=-2 O NPT= 781 R0=0.0001 RMT=1.5000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0. Z=0.6210 MULT= 2 ISPLIT= 8 -4: X=0. Y=0.5000 Z=0.6210 O NPT= 781 R0=0.0001 RMT=1.5000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0. 0 0 1 0. 2 0-1 0 0. -1 0 0 0. 0 0 1 0. 3 0 1 0 0. -1 0 0 0. 0 0 1 0. 4 0-1 0 0. 1 0 0 0. 0 0 1 0. 5 0 1 0 0. 1 0 0 0. 0 0 1 0. 6 1 0 0 0. 0-1 0 0. 0 0 1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 # Thanks, Jason Vielma
Re: [Wien] Problems with hybrid calculation
Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time. I just restarted the calculation using bash and have confirmed the ibz and fbz files exist. The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take? Paul Fons On Mar 3, 2015, at 4:56 PM, t...@theochem.tuwien.ac.at wrote: Hi, init_hf_lapw executes run_kgenhf_lapw which creates the files case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz. So, I don't understand why they are not present in your directory. Are you sure that init_hf_lapw ran without problems? Beside this, I really think that you should forget about running hybrid functionals for 96 atoms, in particular with this small number of processors (unless you are willing to wait until retirement). Depending on the system/properties that you are considering, the use of a GGA functional maybe give results which are fairly reliable. F. Tran On Tue, 3 Mar 2015, Paul Fons wrote: Hi All, I am trying to calculate the density of states of a small cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the PBE0 hybrid functional. After using the init_hf_lapw script, I started the SCF loop. The calculation ran for several hours and then stopped. I have attached the STDOUT output below. I am using intel ifort (15) as well as the intel mpi environment. I do have a scratch directory set up on this same node. These calculations were run on a single 24 core machine. I have five of these machines connected by Infiband and would like to scale up the calculation to use several nodes if I can find and solve the hybrid problem as I am aware of the cost of the PBE0 calculations. Any advice? Best wishes, Paul Fons .machines lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 granularity:1 extrafine:1 STDOUT LAPW0 END LAPW0 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory cp: cannot stat `aCGT.kgen_ibz': No such file or directory cp: cannot stat `aCGT.klist_ibz': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory mv: cannot stat `aCGT.vectorhf_old': No such file or directory forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031 Image PCRoutineLineSource lapw2c 00648027 Unknown Unknown Unknown lapw2c 00669FF3 Unknown Unknown Unknown lapw2c 00482FEE outp_ 180 outp.f lapw2c 004701EC l2main_ 2125 l2main_tmp_.F lapw2c 0047CEA5 MAIN__607 lapw2_tmp_.F lapw2c 0040407E Unknown Unknown Unknown libc.so.6 00343F61ED5D Unknown Unknown Unknown lapw2c 00403F89 Unknown Unknown Unknown stop error ___ 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 Dr. Paul Fons Senior Research Scientist Functional Nano-phase-change Research Team Nanoelectronics Research Institute National Institute for Advanced Industrial Science TechnologyMETI AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298-61-5636fax. +81-298-61-2939 email: paul-f...@aist.go.jp mailto:paul-f...@aist.go.jp The following lines are in a Japanese font 〒305-8562 茨城県つくば市つくば中央東 1-1-1 産業技術総合研究所 ナノエレクトロニクス研究部門 相変化新規機能デバイス研究チーム 上級主任研究員 ポール・フォンス ___ 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] (no subject)
Dear WIEN2K users, I just compiled WIEN2k_09.2 on linux supercomputer using Intel-10.0.023 and mkl-10.0.023. There is no problem to compile all the excutable files. But When I tried to run the run_lapw -p -i 40 -ec .001 -I. There is always something wrong as following in case.daylife file: start (Sun Jan 22 21:46:17 EST 2012) with lapw0 (4/99 to go) cycle 1 (Sun Jan 22 21:46:17 EST 2012) (4/99 to go) lapw0 -p(21:46:17) starting parallel lapw0 at Sun Jan 22 21:46:17 EST 2012 .machine0 : processorsrunning lapw0 in single mode2126.039u 3.150s 35:32.01 99.8% 0+0k 0+0io 11pf+0w lapw1 -c -p(22:21:49) starting parallel lapw1 at Sun Jan 22 22:21:49 EST 2012- starting parallel LAPW1 jobs at Sun Jan 22 22:21:49 EST 2012running LAPW1 in parallel mode (using .machines)8 number_of_parallel_jobs opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) ** LAPW1 crashed!0.118u 0.595s 0:10.77 6.4% 0+0k 0+0io 12pf+0werror: command /nfs/10/utl0325/software/Wien2K/WIEN2k/lapw1cpara -c lapw1.def failed The lapw0 could run. But lapw1 fails. The file of lapw1.error shows LAPW0 ENDHost key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.cat: No match. Could you please tell me what's wrong here? I appreciate your help. Best Regards,Wanjian Yin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120123/b9f0e4c1/attachment.htm
[Wien] lapw1cpara -c lawp1.def failed
Dear WIEN2K users, I just compiled WIEN2k_09.2 on linux supercomputer using Intel-10.0.023 and mkl-10.0.023. There is no problem to compile all the excutable files. But When I tried to run the run_lapw -p -i 40 -ec .001 -I. There is always something wrong as following in case.daylife file: start (Sun Jan 22 21:46:17 EST 2012) with lapw0 (4/99 to go) cycle 1 (Sun Jan 22 21:46:17 EST 2012) (4/99 to go) lapw0 -p(21:46:17) starting parallel ! lapw0 at Sun Jan 22 21:46:17 EST 2012 .machine0 : processorsrunning lapw0 in single mode2126.039u 3.150s 35:32.01 99.8% 0+0k 0+0io 11pf+0w lapw1 -c -p(22:21:49) starting parallel lapw1 at Sun Jan 22 22:21:49 EST 2012- starting parallel LAPW1 jobs at Sun Jan 22 22:21:49 EST 2012running LAPW1 in parallel mode (using .machines)8 number_of_parallel_jobs opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt212! 6(1) opt2126(1) opt2126(1) nb sp;opt2126(1) ** LAPW1 crashed!0.118u 0.595s 0:10.77 6.4% 0+0k 0+0io 12pf+0werror: command /nfs/10/utl0325/software/Wien2K/WIEN2k/lapw1cpara -c lapw1.def failed The lapw0 could run. But lapw1 fails. The file of lapw1.error shows LAPW0 ENDHost key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.cat: No match. Could you please tell me what's wrong here? I appreciate your help. Best Regards,Wanjian Yin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120123/6b37b6da/attachment.htm
[Wien] Parallel LAPW1 job suspended without any error message
Dear Wien2k users, I’ve recently encountered a strange situation in parallel execution of Wien2k (version 19). Normally I run wien2k jobs using OpenMP and they works without any trouble. But recently there has been a project that I need to run wien2k using k-point parallelization, and I am having a trouble that I couldn’t solve. Issue: • When running wien2k using k-point parallelization (with the -p option in run_lapw and .machines file), the job suspends at the lapw1 stage and does not produce any lapw1 output (such as case.vector_* files) or error messages. • Terminating the job and running the command “x lapw1 -p” reproduces the symptom. Checking active processes in the compute node while the “x lapw1 -p” command is on does now show any lapw1 jobs running, except the signature of suspended lapw1para script. • Removing the -p option and running in serial or using OpenMP multithreads work totally OK. Further info. on my system: • Wien2k version: 19.1 (also unofficially tried with version 23, the same problem persists) • System: Ubuntu 20.04 LTS • Compiler, math library: Intel oneapi 2023 version, with intel icc, ifort, mpiifort, and MKL (lapack, blacs, scalapack). • FFTW: FFTW3, compiled using intel compilers from source (ver. 3.3.8) • MPI: Intel MPI included in the Intel oneapi package, and with MPI_REMOTE = 0 • Tried both using / not using mpi parallelization. The same lapw1 suspension persists. My .machines file looks like below (for a 4 core test job): granularity:1 1:localhost 1:localhost 1:localhost 1:localhost extrafine:1 I checked that, after running x lapw1 -p, a list of case.klist_* files and lapw1_*.def files are created in the working directory (and also “.machine* files). Running each of k-divided case using lapw1 (for example, using commands like “lapw1 lapw1_1.def”) works fine and creates case.vector_* files correctly. Strangely, actual "x lapw1 -p" (or “lapw1para_lapw lapw1.def”) does not enter the lapw1-running stage and suspends somewhere before that. Because this suspension does not create any error or other messages, I have no idea on how to solve this issue. Currently what I tried are as follows: • Recompiling wien2k without any mpi-related options (which means, even with setting MPI_REMOTE to be 1) • Tuning DELAY and SLEEPY in lapw1para • Running the parallel job on a local storage (not on a NFS storage) • As mentioned above, using newer wien2k version 23 (just as a test purpose! I am not producing any scientific results with that) • Removing fftw3. But this should not matter, because lapw1 does not seem to use fftw which all were not successful in rectifying the issue. I tried searching the previous wien2k mailing list, I might missed, but I couldn’t find any issue similar to mine. Any of your comments will be highly appreciated! Best regards, Heung-Sik --- Heung-Sik Kim Assistant Professor Department of Physics Kangwon National University email: heungsi...@kangwon.ac.kr https://sites.google.com/view/heungsikim/ ___ 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' - INTEGRATION FAILED lapw2 error
Greetings, Running SCF from W2 Web for 3x3x3 supercell of MnO2 (anatase structure P1 one Mn labelled), RMT 1.9/1.63, core hole, parallel 4 k points, stopped in first cycle: 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 672.0; SHOULD BE: 675.0 Any kind suggestions as to what I can do to allow the calculation to proceed? Many thanks, Tim. Calculating mno2ana333 in /home/mcem-admin/wien2k/Data/mno2ana333 on MU0019202 with PID 1478723 using WIEN2k_23.1 (Release 1/2/2022) in /home/mcem-admin/wien2k start (Sat 04 Mar 2023 19:44:24 AEDT) with lapw0 (40/99 to go) cycle 1 (Sat 04 Mar 2023 19:44:24 AEDT) (40/99 to go) > lapw0 -p (19:44:24) starting parallel lapw0 at Sat 04 Mar 2023 > 19:44:24 AEDT .machine0 : processors running lapw0 in single mode 238.715u 22.250s 1:01.06 427.3% 0+0k 0+283880io 0pf+0w > lapw1 -p -c (19:45:25) starting parallel lapw1 at Sat 04 Mar 2023 > 19:45:25 AEDT -> starting parallel LAPW1 jobs at Sat 04 Mar 2023 19:45:25 AEDT running LAPW1 in parallel mode (using .machines) running lapw1c in single mode 3622.554u 80.233s 15:49.68 389.8% 0+0k 0+841048io 0pf+0w > lapw2 -p -c (20:01:15) running in single mode 0.540u 0.140s 0:00.43 158.1%0+0k 0+32920io 0pf+0w INTEGRATION FAILED in first cycle. Default EF not good, rerunning lapw1. 'FERMI' - INTEGRATION FAILED.....STOP IN DOS > lapw1 -p -c (20:01:16) starting parallel lapw1 at Sat 04 Mar 2023 > 20:01:16 AEDT -> starting parallel LAPW1 jobs at Sat 04 Mar 2023 20:01:16 AEDT running LAPW1 in parallel mode (using .machines) running lapw1c in single mode 3444.698u 69.590s 15:08.93 386.6% 0+0k 0+945272io 0pf+0w > lapw2 -p -c (20:16:25) running in single mode 0.543u 0.150s 0:00.44 156.8%0+0k 0+32920io 0pf+0w INTEGRATION FAILED in first cycle. Default EF not good, rerunning lapw1. 'FERMI' - INTEGRATION FAILED.STOP IN DOS > lapw1 -p -c (20:16:25) starting parallel lapw1 at Sat 04 Mar 2023 > 20:16:25 AEDT -> starting parallel LAPW1 jobs at Sat 04 Mar 2023 20:16:25 AEDT running LAPW1 in parallel mode (using .machines) running lapw1c in single mode 3453.206u 68.236s 15:14.46 385.0% 0+0k 0+995976io 0pf+0w > lapw2 -p -c (20:31:40) running in single mode 0.581u 0.120s 0:00.45 155.5%0+0k 0+32920io 1pf+0w > stop error ___ 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 parallel calculation
Hi Peter, thanks Do you mean: 1:localhost 1:localhost 1:localhost 1:localhost omp_global:4 omp_lapw1:2 granularity:1 extrafine:1 Victor בתאריך יום ב׳, 23 באוק׳ 2023 ב-12:45 מאת Peter Blaha < peter.bl...@tuwien.ac.at>: > Most likely, you run out of memory. > > You have just 32 GM Ram. > > I suggest to use only 4 k-parallel jobs and omp_lapw1:2. This will anyway > run as fast as 8*1 jobs. > > While lapw1 is running, use "top" to see its memory/cpu consumption. > > > Am 23.10.2023 um 11:37 schrieb Victor Zenou: > > Dear Wien2k users! > > I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium > atom (primitive cell) at different interstitial sites. I tried a parallel > job with 8 cores, which worked for me in the past for another case in the > same system. > > In *.machines file I used the following: > > 1:localhost > > 1:localhost > > 1:localhost > > 1:localhost > > 1:localhost > > 1:localhost > > 1:localhost > > 1:localhost > > granularity:1 > > extrafine:1 > > omp_global:8 > > omp_lapw1:1 > > omp_lapw2:1 > > I got error at the first cycle. The lapw1.error file showed: > > ** Error in Parallel LAPW1 > > ** LAPW1 STOPPED at Mon 18 Sep 23:22:37 IDT 2023 > > ** check ERROR FILES! > > Error in LAPW1 > > Error in LAPW1 > > Error in LAPW1 > > Error in LAPW1 > > Out of 8 cores (lapw1_1 to lapw1_8), 4 showed error: > > lapw1_1.error > > lapw1_3.error > > lapw1_4.error > > lapw1_6.error > > All showed: Error in LAPW1 > > I’m using WIEN2k_23.2 on a computer built with i7-10700 processor @ > 2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD. > > Best regards, Victor > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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 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 lapw1 or lapw2, frequently
Dear Peter Blaha and Laurence Marks thank you so much for your help. (1) I structed my structure in this way: by using of lattice parameter of Ti2C layer the diameter of nanotube was be determined. C and Ti atoms were located on their site by the polar coordinates. the atoms located on coaxial cylinders. please consider that removing of the energy parameter was one of the changes that i used to solve the problem. (2) at first i got an lapw1 error Error in Parallel LAPW1 ** LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020 ** check ERROR FILES! 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -2.20384 E-top -200.0 then i changed RMT, L max=12, energy parameter (e.g -1.2 , -1.3, 1.2...) (one of these changes or all of them simultaneously) ,these changes usually solved LAPW1 error, even it got me an total energy e.g for -10 volume reduction percentage but after several scf LAPW2 error appeared 'LAPW2' - semicore band-ranges too large, ghostbands ? ** testerror: Error in Parallel LAPW2 or error in parallel lapw2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files lapw2.def failed and frequently i changed case.in1 and RMTs and received lapw1 and lapw2 errors. (3)I received the lapw1 error at the first cycle. after the changes it was solved (as mentioned in (1)). (4) it was mpi-parallel. (5) RKM =5. (6) k point = 1*1*12 (7) I wanted to optimize volume then c/a. (8) volume optimization for less reduction percentages e.g -5, 0, cnt1212-ti2c.struct Description: Binary data ___ 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] Run SCF for Supercell ZnO:Mg
It is not clear from your email where the error was. Please look (ls) for a non-zero error file (cat *.error). In many cases this will tell you what the error is. Most errors are in user parameters, and the error message will tell you what to do. Most others have already been discussed on the list. If it is not obvious, and not already on the list, repost more information. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Thu, Jan 28, 2021, 01:09 Murat Aycibin wrote: > Hi guys > I have been trying to run SCF of ZnO with Mg. I have built ZnO supercell > and replace one Zn with Mg. after that, i have done initial calculation. > everything is fine and no error. when i go for SCF i am getting below error > > > stop error > > grep: lapw2*.error: No such file or directory > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW0 END > hup: Command not found. > > What should i do_ how i can come over from this problem. > > Thanks for suggestion > > > -- > Yrd Doc Dr. Murat Aycibin > Van Yuzuncu Yil Universitesi > Fizik Bolumu > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A_mf0U3VkKGODJzAow3QL97oOj5VKwzSJGwgKCzTxeqummb0pPvwowrkNTQMuvIt3QAwlQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!A_mf0U3VkKGODJzAow3QL97oOj5VKwzSJGwgKCzTxeqummb0pPvwowrkNTQMuvLrGRXUUQ$ > ___ 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] Problems with lapw1
Dear all, I am with a problem in the lapw1. My test job TiO2 run until LAPW0 first cicle and stop with the error: LAPW0 END /opt/wien2k_08/lapw1: error while loading shared libraries: libmkl_lapack64.so: cannot open shared object file: No such file or directory ?? stop error I don?t have problems with the compilation it is everything OK. I already compiled with mkl 10 and nothing error appear, but every jobs stop with this error. anyone can help me. Luiz Cl?udio Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento! http://br.mail.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080508/bbc7a979/attachment.html
[Wien] error in uplapw1.error file
Dear WIEN2k users, I am doing a spin-polarized mBJ calculation with SO as given in UG. After the calculation converged successfully, I was trying to plot the bandstructure after creatiing klist_band by giving the following command: x lapw1 -band -up -c which gave the following error in uplapw1.error file: Error in LAPW1 'INILPW' - can't open unit: 5 'INILPW' -filename: fecr2s4mbj.in1c 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Sir, Plz help to resolve this problem. Thanking You, Yours sinjcerely Saurabh Samanta Ph.D. candidate ___ 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 LAPW1 Error
Dear wien2k users and developers, I am facing an LAPW1 error while doing single point calculation. While initialize my calculation interactively I encounter with small G-max warning so I increased it to higher value. As the lapw1 crashed again and again at the very first step so I initialize the calculation by constructing the case.struct file using GUI but faced the same error. I have attached error files and case.struct files below. Any suggestions regarding the above mentioned error would be highly appreciated. Kind Regards, Paresh Chandra Rout Graduate student Indian Institute of Science Education and Research 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] GaAs: error SCF!!
Dear Prof. Blaha and Wien2K users, We ran GaAs.struct in Wien2k version 09, runs smoothly. We obtained an EF = 0,4. Now, in Wien2k10for GaAs.struct were obtained GaAs.in2c, GaAs.in1c and rename them as GaAs.in1 and GaAs.in2, ran the SCF, which converge and you get an EF = 0.10804!, But does not allow make Tasks!! Also, on the advice of Dr. Lyudmila Dobysheva, I change bsd-csh to tcsh in Lapw1, but neither worked. What should be the procedure to follow to correct the error? J. Camargo Department of Physics CINVESTAV-Mexico De: Peter Blaha pblaha at theochem.tuwien.ac.at Para: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Enviado: mi?,10 noviembre, 2010 05:08 Asunto: Re: [Wien] GaAs: error SCF!! GaAs does not have inversion symmetry, thus it should use case.in1c and not case.in1. Check your struct file (for inversion), and lapw1.def. In the latter case.in1c should be listed. Eventually you have the same problem in x_lapw as was listed before on the mailing list, when automatic determination of complex cases did not work out properly. Am 09.11.2010 18:26, schrieb Jose Alfredo Camargo Martinez: Dear Wien2k users, I build GaAs.struct, SCF run and get the following error: hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Image PC Routine Line Source lapw1 0859F5FD Unknown Unknown Unknown lapw1 0859EB75 Unknown Unknown Unknown lapw1 0855C5D8 Unknown Unknown Unknown lapw1 0852635A Unknown Unknown Unknown lapw1 08525C7B Unknown Unknown Unknown lapw1 085436FA Unknown Unknown Unknown lapw1 08064B51 inilpw_ 361 inilpw.f lapw1 08066E8F MAIN__ 42 lapw1_tmp_.F lapw1 080482A1 Unknown Unknown Unknown lapw1 085AA840 Unknown Unknown Unknown lapw1 08048161 Unknown Unknown Unknown stop error Check GaAs.struct, I'm almost sure it is correct. I can not find the error. What am I doing wrong? Thank you for your attention and cooperation. J. Camargo Department of Physics Escuchar Leer fon?ticamente CINVESTAV-Mexico ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101116/cad40977/attachment.htm
[Wien] problem in lapw1
Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 I have tried all corrections in related files and also checked the structure file, it is generated successfully without any error. I have also done supercell calculations with zincblende structure, without such error. Please guide my by your suggestions , how to solve the problem. Many thanks with kind regards, Pooja Rana Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110517/8c5638bd/attachment-0001.htm
[Wien] problem with lapw1 during supercell calculations
Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 I have tried all corrections in related files and also checked the structure file, it is generated successfully without any error. I have also done supercell calculations with zincblende structure, without any such type of error. Please guide my by your suggestions , how to rectify the problem. Many thanks with kind regards, Pooja Rana -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110521/241e3f0a/attachment.htm
[Wien] lapw1 hangs over nfs
Hello, I am running k-point parallel over nfs, and every few iterations, a k-point process will hang, leaving 'ghost processes' visible under the top command. These processes have 0% cpu utilization. Looking at the error files, the k-point in question will have this type of error: $ cat dnlapw1_22.error Error in LAPW1 'INILPW' - can't open unit: 11 'INILPW' -filename: AgMgOCo.energydn_22 'INILPW' - status: unknown form: formatted 'LAPW1' - INILPW aborted unsuccessfully. 'Unknow' - Unknown signal received However, case.energydn_22 is present, but empty. I suspect that this could be related to network speed. Has anyone had a similar experience? Sincerely, Oliver Albertini ___ 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
