Re: [Wien] lapw1.def failed

A possible cause of the "Killed" message is the operating system terminating the program.  For example, the user or queue system might have initiated a kill to the operating system for the job while it was still in the process of running.  The operating system might also automatically kill the

Re: [Wien] lapw1.def failed

on > Lyudmila Dobysheva via Wien [wien@zeus.theochem.tuwien.ac.at] > Gesendet: Samstag, 16. Dezember 2023 12:02 > An: wien@zeus.theochem.tuwien.ac.at > Cc: Lyudmila Dobysheva > Betreff: Re: [Wien] lapw1.def failed > > 16.12.2023 10:37, shamik chakrabarti wrote: > > At the 7t

Re: [Wien] lapw1.def failed

2 An: wien@zeus.theochem.tuwien.ac.at Cc: Lyudmila Dobysheva Betreff: Re: [Wien] lapw1.def failed 16.12.2023 10:37, shamik chakrabarti wrote: > At the 7th cycle I got the following error; > stop error > error: command /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c > lapw1.def failed >

Re: [Wien] lapw1.def failed

16.12.2023 10:37, shamik chakrabarti wrote: At the 7th cycle I got the following error;    stop error error: command   /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c lapw1.def   failed >   lapw1     -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k 1064+165016io 8pf+0w >   lapw0    

[Wien] lapw1.def failed

Dear Wien2k users, I have started to simulate an electrolyte material (structure attached) using non-spin polarization. At the 7th cycle I got the following error; stop error error: command /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c lapw1.def failed >

Re: [Wien] lapw1 vs lapwso speed

Dear All, Thank you for the answers. Just to clarify, this questions was regarding a large case.klist_band file. For the scf run, I always use much smaller case.klist, especially for a large slab that has no out-of-plane dispersion. Best, Lukasz On 2023-06-11 21:47, Peter Blaha wrote:

Re: [Wien] lapw1 vs lapwso speed

This is usually not true, except when EMAX is set to 100 Ry or so. We use for lapwso as basisset the lapw1 eigenstates, thus the dimension of the lapwso eigenvalue problem is only 2 * NE, where NE is typically (depending on EMAX) 20-30% of NMAT of lapw1. Am 11.06.2023 um 16:33 schrieb

Re: [Wien] lapw1 vs lapwso speed

Let me make a different comment. If you have 2hr for lapw1, 9 hr for lapwso, it will be almost impossible to get results in less than weeks. Therefore I suggest looking more carefully: 1) Do you need all the kpoints? 2) Are your RMTs too small? 3) Is your RKMAX too large? Think. Then add -so

Re: [Wien] lapw1 vs lapwso speed

Dear Lukasz, The difference in computation time between lapw1 and lapwso calculations is expected in band calculations. The lapwso step involves the calculation of spin-orbit coupling, which can be computationally more demanding compared to the lapw1 step that calculates the bands without

Re: [Wien] lapw1 vs lapwso speed

The matrix that lapw1 -up solves is the spin up part of the Hamiltonian and it should be much smaller than the matrix that lapwso solves. On Sunday, June 11, 2023, Peter Blaha wrote: > The speed of lapwso depends on EMAX in case.in1, which limits the number > of eigenvalues calculated in lapw1

Re: [Wien] lapw1 vs lapwso speed

The speed of lapwso depends on EMAX in case.in1, which limits the number of eigenvalues calculated in lapw1 and used as basis for lapwso. With EMAX=5.0 the speed of lapw1 and lapwso is usually similar. With larger emax lapwso may take much more time. Am 11.06.2023 um 12:36 schrieb pluto via

[Wien] lapw1 vs lapwso speed

Dear All, When calculating bands for a large slab I have following sequence: Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p

Re: [Wien] lapw1

Von: naincy Pandit i opened Wien2k 21.1 and opened terminal in it gunzip *.gz chmod +x ./expand_lapw ./expand_lapw it expandess all the files as ... i used ./siteconfig_lapw and then First of all: Your mail is still too large.

Re: [Wien] lapw1

From: naincy Pandit Respected Sir, As I informed you earlier I am facing some issues regarding the compilation of the Wien2k_21.1. I am attaching the error screenshot with this mail. I am using the OneAPI base tool kit which is successfully installed on my PC and source

Re: [Wien] lapw1

Also, it looks like you might have accidentally navigated to the wrong option in siteconfig. For a fresh installation, you should NEVER come to this menu which allows to select "update a single package". There used to be a block [1] that I thought explained that well on the WIEN2k updates

Re: [Wien] lapw1

When reinstalling WIEN2k, so that I don't have to change the WIENROOT variable in my .bashrc (or .cshrc), I move or delete the old WIEN2k installation directory so that it can installed again in the same location. Also, it looks like you might have accidentally navigated to the wrong option

Re: [Wien] lapw1

In addition: You have to tell us exactly what you did !!! "I installed wien2k 21.1"  does not say anything. Apparently, you installed it in a wrong way. How did you install it ? Describe the commands you used and also every message the system sends back to you. And remember: which WIEN2k

Re: [Wien] lapw1

Please carefully read the section on installing Wien2k in the user guide. Then read it again, and ensure that you understand it. Read it a third time, then install. You have to stop sending out emails for everything, you need to do some work yourself to understand. For instance, I see that you

Re: [Wien] lapw1

RESPECTED SIR as you told me to install oneAPI so i did it and now it is installed but there is a problem with Wien2k previously I have Wien2k 19.01 and now I installed Wien2k 21.1. please tell me how to uninstall the older version so that the new one comes into account again there is a

Re: [Wien] LAPW1 error

Which version of ifort (do ifort -version)? I know there is a bug with some 2017 and -assume buffered_io that effects the mixer. It might be connected, or not. Ifort can be buggy, but it is faster than gfortran with Intel CPUs. It is good to keep more than one version so one can regress to check

Re: [Wien] LAPW1 error

. From: Wien on behalf of Peter Blaha Sent: Sunday, October 4, 2020 1:38 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] LAPW1 error How do you compile wien2k ? ifort or gfortran ? Which version ? Could it be that your compiler was upgraded and you

Re: [Wien] LAPW1 error

lem/bug with your installed Scalapack/LAPACK library? From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam mailto:riyaju...@gmail.com>> Sent: Sunday, October 4, 2020 3:43 PM To: A Mailing list for WIEN2k users

Re: [Wien] LAPW1 error

Riyajul Islam mailto:riyaju...@gmail.com>> *Sent:* Sunday, October 4, 2020 4:25 PM I have tried many times in new directories. Better send the whole init package (without clm files), struct, all .in* files, klist-kgen, and so forth (gzipped). Best wishes Lyudmila Dobysheva

Re: [Wien] LAPW1 error

ailing list. > > > -- > *From:* Wien on behalf of > Riyajul Islam > *Sent:* Sunday, October 4, 2020 4:25 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] LAPW1 error > > I have tried many times in new directories. Most pr

Re: [Wien] LAPW1 error

: [Wien] LAPW1 error I have tried many times in new directories. Most probably i have to install scalapack/lapack and recompile wien2k again. On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, mailto:fabien.t...@tuwien.ac.at>> wrote: As I said, it works for me. Using your first struct file and exe

Re: [Wien] LAPW1 error

; Sent: Sunday, October 4, 2020 3:43 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > > It crashes during the 1st iteration. Error occurs in non-parallel > calculation also. I'm using the 19.2 version of wien2k. I ran other > structures and i

Re: [Wien] LAPW1 error

Scalapack/LAPACK library? From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 3:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error   It crashes during the 1st iteration. Error occurs in non-parallel calculation also. I'm using the 19.2 version of wien2k

Re: [Wien] LAPW1 error

er 4, 2020 2:58 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > Calculations details > spin-polarized > PBE functional > RKmax= changed from 5-9 > After initialization, I tried running the command runsp_lapw -p -ec 0.0001 > -cc 0.0001 -NI > &g

Re: [Wien] LAPW1 error

Sent: Sunday, October 4, 2020 2:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error   Calculations details  spin-polarized PBE functional RKmax= changed from 5-9 After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI I tried with another bct

Re: [Wien] LAPW1 error

and that you executed, etc. > Besides, are you sure that your structure is correct? It corresponds to > Fe2Ni, which seems very odd. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 10:26 AM > To: A Mailing list for WIEN2k users > Subject:

Re: [Wien] LAPW1 error

to Fe2Ni, which seems very odd. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 10:26 AM To: A Mailing list for WIEN2k users Subject: [Wien] LAPW1 error   Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error **  Error

[Wien] LAPW1 error

Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have

[Wien] LAPW1 doesn't show error in parallel calculation

09.09.2020 00:01, Peter Blaha wrote: alias   testerror   'if (! -z \!:1.error) goto error' you can catch a problem. Am 08.09.2020 um 20:38 schrieb Yundi Quan: The simplest way that I can think of is to check whether the lawp1.error file is empty or not after executing x lapw1. On Tue,

Re: [Wien] LAPW1 doesn't show error in parallel calculation

The lapw1.error file are written by lapw1 itself (at the very beginning and made to zero length at the end of lapw1. Of course, if lapw1 cannot be started (maybe because the executable is missing,), then there are no error files. Thus, Laurence's suggestion is a good one and the para

Re: [Wien] LAPW1 doesn't show error in parallel calculation

Unfortunately the structure of *.error files which are zero length when the task runs correctly can easily be broken if there is remote execution/ssh/mpi which does not work. I think in the cases you sent there is sufficient information to debug; I suspect an issue with directory names and/or

[Wien] Lapw1 mpi run problem ( gfortran+openmpi)

Dear WIEN2k users, I run into the following problem when running WIEN2k in parallel with mpi. WIEN2k Version is 19.1, the patches provided by Gavin Abo are installed. Elpa/FFTW3/Scalapack are used and compiled with gcc/gfortran mpicc/mpif90. The Compilation of WIEN2k shows no errors.

[Wien] LAPW1 segmentation fault WIEN2k.19.1

Dear WIEN2k users, I recently updated from WIEN2k.18.1 to WIEN2k.19.1. Both versions were compiled with the same intel compilers, intel_xe_2016. The FFTW3 (fftw-3.3.4) and LIBXC(libxc-4.3.4) packages were also compiled with the same intel compilers as the WIEN2k versions and WIEN2k.19.1 compiles

[Wien] LAPW1 with ELPA

Dear Prof. P. Blaha, Prof. F. Tran and Prof. Gavin Abo during the compilation of SRC_lapw1 I noticed in compile.msg file that only lapw_mpi which has been compiled with ELPA should lapw1 be compiled by ELPA or only lapw1_mpi? ___ Wien mailing list

Re: [Wien] lapw1 and lapw2 not running in parallel

Thank you Laurence for your prompt reply. It works much better this way! Pascal > Le 21 févr. 2018 à 16:14, Laurence Marks a écrit : > > You forgot to include the lines to tell lapw1/lapw2 to run in parallel, e.g. > use: > > 1:node043:12 > lapw0: node043:12 >

Re: [Wien] lapw1 and lapw2 not running in parallel

You forgot to include the lines to tell lapw1/lapw2 to run in parallel, e.g. use: 1:node043:12 lapw0: node043:12 dstart: node043:12 nlvdw: node043:12 granularity:1 extrafine:1 lapw2_vector_split:4 N.B., unless this is a very big calculation, the "lapw2_vector_split" will get in the way. On

[Wien] lapw1 and lapw2 not running in parallel

Dear all, I have compiled Wien2K with openmpi 1.6.3, intel fortran 13.0 and FFT 3.3. The scheduler is OAR. It seems to work fine for the example files CoS2 except that lapw1 and lapw2 « refuse » to run in parallel. Here is the dayfile content for the last cycle: cycle 11(Wed Feb 21

Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

n.ac.at> im Auftrag von t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> *Gesendet:* Freitag, 22. September 2017 21:34:13 *An:* A Mailing list for WIEN2k users *Betreff:* Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 Hi, the number of lines for the 1st atom is 7 since you added an HDLO: &q

Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

reitag, 22. September 2017 21:34:13 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 Hi, the number of lines for the 1st atom is 7 since you added an HDLO: "0.306 0" --> "0.307 0" FT On Friday 2017-09-22 18

Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

g list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 Dear Wien2k users, I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states using Wien2k v 17.1. LDA as exchange-correlation potentia

[Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Dear Wien2k users, I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states using Wien2k v 17.1. LDA as exchange-correlation potential was selected. The system is spin-polarized and you need spin-orbit and the Hubbard U corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie

Re: [Wien] lapw1.error

Dear Peter, Gavin and Lyudmila,I have solved the problem by increasing the value of c.Thank you very much for your cooperation.With best regardsMohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] lapw1.error

Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar: Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found

Re: [Wien] lapw1.error

Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers for STO and 1.5 layer for LAO. I have saved the file and I have set automatically RMT and continue editing The initialization was Ok.  

Re: [Wien] lapw1.error

Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also set automatically RMT and continue editing The initialization was Ok.Thank you very much

Re: [Wien] lapw1.error

Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I

Re: [Wien] lapw1.error

I'm abroad and cannot display your struct file correctly, nor can I test it at the moment. However, I saw that all RMT=2.0 which is for sure not correct. Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar: Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5

[Wien] LAPW1 error

Dear Prof Blaha, I am running an anti-ferromagnetic calculation for Chromium.When I run the SCF calculation via w2web ,its running fine.But when i try to run it through script(.sh) file,it is showing LAPW1 error.As I am a new user,I can't solve this problem.Please help me in solving this

[Wien] lapw1.error

Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error stop error

Re: [Wien] lapw1.error

You made some error. It cannot be correct that one finds E-bottom for atom 7 at -8 Ry, but no E-top. a) Your struct file is wrong ? RMT om ??? b) initialization did not work. copy struct file in new directory and start again. Other wise we need more details (case.struct) Am 03.02.2015 um

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

On Thu, 2014-10-09 at 08:02 -0500, Laurence Marks wrote: I am not sure what exactly you are trying to do. It looks like you have some approximation to a Si doped amorphous TiO2 structure. The BVS looks reasonable, so this may have come from some other code. Yeah, the structure was produced by

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

I forgot that your case has no inversion symmetry -- you need to use x RMTCheck -c. Please send me that output so I can make educated guesses. If you are using -it then increasing nband and emax can help. The iterative methods use an expansion in terms of the previous eigensolutions, both

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500: I forgot that your case has no inversion symmetry -- you need to use x RMTCheck -c. Please send me that output so I can make educated guesses. x RMTCheck -c output attached. If you are using -it then increasing nband and emax can help.

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

What RMT's? On Fri, Oct 10, 2014 at 11:18 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500: I forgot that your case has no inversion symmetry -- you need to use x RMTCheck -c. Please send me that output so I can make educated guesses.

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

Laurence Marks píše v Pá 10. 10. 2014 v 11:23 -0500: What RMT's? This is still with the original RMTs, e.g. the ones which are produced by setrmt new scheme. O:1.57 Ti:1.74 Si:1.44 On Fri, Oct 10, 2014 at 11:18 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Laurence Marks píše v

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

Thanks. I don't see anything obviously problematic. The only way I know to check RMT values is to minimize the energy with a constant RKMAX*min(RMT) (Peter might know a better one). My observation is that is approximately when the last term on the right of the output, the step in the gradient, is

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

Laurence Marks píše v Pá 10. 10. 2014 v 11:59 -0500: Thanks. I don't see anything obviously problematic. The only way I know to check RMT values is to minimize the energy with a constant RKMAX*min(RMT) (Peter might know a better one). My observation is that is approximately when the last

[Wien] lapw1 crash with SECLIT - Error in Cholesky

Dear Wien2k mailing list, I have a problem with crash in parallel lapw1. It crash with SECLIT - Error in Cholesky output in stderr. Looking at tail of corresponding case.output1_2 I see: Time for los (hamilt, cpu/wall) : 0.8 5.6 Time for alm (hns) : 4.2

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

Why are you using P1? You have made everything much slower and less efficient. Beyond this it is hard to guess. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

On Thu, 2014-10-09 at 06:23 -0500, Laurence Marks wrote: Why are you using P1? You have made everything much slower and less efficient. Beyond this it is hard to guess. Well, P1 is what I get during the initialization with sgrup. In the meantime I managed to get it running by removing -it

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

I am not sure what exactly you are trying to do. It looks like you have some approximation to a Si doped amorphous TiO2 structure. The BVS looks reasonable, so this may have come from some other code. One thing odd is the RMT for Si of 1.44 which may very well lead to problems. This is actually

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

Addendum: I should not call it a bug in setrmt. That code does an amazingly good job of estimating good RMTs to use. However, there are times when other RMTs can be better. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University

Re: [Wien] lapw1 crash with SECLIT - Error in Cholesky

Yes, clearly the problem is in the iterative diagonalization. It can be that this is connected with the low lying Si 2s orbital. Either run without -it ortry -it -noHns ortry to modify (?increase) Emax in the last line of case.in1 with -it On 10/09/2014 02:01 PM, Pavel

[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

Re: [Wien] lapw1 hangs over nfs

This can happen for slow networks or not well configured ones (not enough NFS daemons, ...) a) k-parallelization makes only sense up to a certain granularity. This means, you cannot expect to make the parallelization faster at a certain level of processors. For instance when you have 100

[Wien] LAPW1 error (munmap_chunk)

Dear all, I am trying to perform a simple calculation using the attached struct file, but unfortunately I am getting an error message I do not understand. Could you please help me? (I am not sure whether there is some problem with the code, setting of my calculation, or the installation of the

[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 PCRoutine

[Wien] LAPW1 crash on cycle 4

I did a supercell of ZnO with 2x2x2 unit cells and then replaced one of the Zn with In (thus, 7 atoms of Zn, 8 of O and 1 of In). The RMT values are: Zn = 1.9. O = 1.68 In = 1.79 I used :KPT = 12 and RKmax = 7. The data is on the same computer. I only access it through ssh and then all the

[Wien] LAPW1 crash on cycle 4

You wrote that your cell contains just 16 atoms ? Which atoms ? What are your RMT values ? What is your RKmax ? Do you have inversion symmetry ? Usually 16 atom cells should not overload your computer, unless you do something very stupid. I'm wondering why lapw0 took 37 seconds ? Seems too

[Wien] LAPW1 crash on cycle 4

You wrote that your cell contains just 16 atoms ? Which atoms ? What are your RMT values ? What is your RKmax ? Do you have inversion symmetry ? Usually 16 atom cells should not overload your computer, unless you do something very stupid. I'm wondering why lapw0 took 37 seconds ? Seems too

[Wien] LAPW1 crash on cycle 4

Thank you very much for your answer. I used htop to check the system while running and the swap (which says having 2Gb available) only uses ~40Mb during the calculation. The memory shows ~2Gb being used, so, is there any chance of being a swapping process going in out of memory and htop not

[Wien] LAPW1 crash on cycle 4

At least with top you can look at the cpu column. If a process is using ~100% of the cpu (with top, hopefully htop is similar) then it is using 1 thread; one using 8 shows around 800%. Do you have ganglia installed? If you do then that shows swap nicely, and several other things. If not, try man

[Wien] LAPW1 crash on cycle 4

N.B., you would have to install nmon, probably download from somewhere. On Mon, May 28, 2012 at 11:23 AM, Laurence Marks L-marks at northwestern.edu wrote: At least with top you can look at the cpu column. If a process is using ~100% of the cpu (with top, hopefully htop is similar) then it is

[Wien] LAPW1 crash on cycle 4

Hello to you all I'm trying to run a structure made of 16 atoms using 100 k-points (resulting in 12 k-points in the irreducible brillouin zone) on a machine with 4 cores with hyper-threaring, thus 8 threads available, and 4Gb of RAM. I tried to run run_lapw -p -fc 1 -NI using a .machines file:

[Wien] lapw1 error in parallel mode

Check it out in $WIENROOT. It is present there. Most likely, on your remote computer you do not have access (PATH) to the wien-root directory or your $PATH variable is not set (ssh-daemon options) Sometimes you can create in your .ssh directory a file called: config and put: SendEnv * into

[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

[Wien] Lapw1

This is a standard problem, mentioned many times in the mailing list. You probably used a cif file with atom positions of 0. 0.6667 0.67082 (for instance) which is too low in symmetry. You need to you 8 digits, e.g. 0. 0.6667 0.67082. Your struct file will not initialize. Do not

[Wien] Lapw1

Hello! i'm trying to determine the electronic structure of my compound, but when I run the SCF, i get the following error: Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -200.0 E-top -200.0 knowing that the file* in1* is the following: WFFIL EF=

[Wien] Lapw1

In most cases this is because you did the initialization wrong, probably bad RMT values. Please attach your case.struct file. 2012/2/29 ben amara imen imen.benamara5 at gmail.com: Hello! i'm trying to determine the electronic structure of my compound, but when I run the? SCF, i get the

[Wien] lapw1 -c error

% 0+0k 0+32io 0pf+0w lapw1 -up -orb (14:55:10) 0.0u 0.0s 0:00.15 0.0% 0+0k 2424+40io 13pf+0w error: command /usr/local/WIEN/lapw1 uplapw1.def failed stop error Stdout: LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null

[Wien] lapw1 -c error

) 0.0u 0.0s 0:00.02 0.0% 0+0k 1792+32io 8pf+0w orb -dn (14:55:10) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w lapw1 -up -orb (14:55:10) 0.0u 0.0s 0:00.15 0.0% 0+0k 2424+40io 13pf+0w error: command /usr/local/WIEN/lapw1 uplapw1.def failed stop error Stdout: LAPW0 END Invalid null

[Wien] lapw1 -c error

+40io 13pf+0w error: command ? /usr/local/WIEN/lapw1 uplapw1.def ? failed stop error Stdout: LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. LAPW2 END Invalid null command. LAPWDM END Invalid null command

[Wien] lapw1 divide by zero error

at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 28. Oktober 2011 01:39 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] lapw1 divide by zero error I am pretty sure that you have

[Wien] lapw1 divide by zero error

[L-marks at northwestern.edu] Gesendet: Freitag, 28. Oktober 2011 01:39 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] lapw1 divide by zero error I am pretty sure that you have now isolated the problem to the libsvml that you are using. The quickest method (for you) is to remove

[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

[Wien] lapw1 divide by zero error

The changes you made should not matter, since you changed the complex version and TiC (and line 384) are for the real version. Two thoughts: a) Download a clean version of SRC_lapw1 from the website, unzip/untar it and do a sdiff of hamilt.F to ensure that you have changed nothing else by

[Wien] lapw1 divide by zero error

I tried removing the -DINTEL_VML and it now the scf cycle works just fine. Should I leave it like this, or should I re-compile the whole thing without -DINTEL_VML. Or should I do something different. Thanks, Jason Quoting Laurence Marks L-marks at northwestern.edu: The changes you made

[Wien] lapw1 divide by zero error

I am pretty sure that you have now isolated the problem to the libsvml that you are using. The quickest method (for you) is to remove it from the options then recompile everything, I think there are a few other (not many) codes that use the Intel vector library. It will make the code slightly

[Wien] lapw1 problem with PbTiO3

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

[Wien] lapw1 problem with PbTiO3

# 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

[Wien] lapw1 problem with PbTiO3

# 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

[Wien] lapw1 problem with PbTiO3

# 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

[Wien] lapw1 problem with PbTiO3

/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

[Wien] lapw1 failed

: 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

[Wien] lapw1 failed

+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

[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

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