[Wien] LAPW1 error
Israel Omar Perez Lopez
israel.perez at uacj.mx
Mon Oct 5 14:22:36 CEST 2020
Hi
That same problem happens to me with version 19.1 and 19.2 for some basic structures (for instance Li Im-3m) using ifort 2018, that doesn't happen with gfortran for version 18 or 19. I do not know why. But when it happens, I use the .machines file and set the omp_global to 1 and run in parallel. The error no longer appears. Apparently, there is a problem with the OMP_NUM_THREADS variable. If during installation of Wien2k the system detects 2 cores, but you set it 4 or 8, those kinds of errors show up. In my case, I have 4 cores in a laptop. If I set it to 4 the problem shows up every time a SCF is executed. Then I set to 2 and works fine for most structures but in some fails. In those cases I create the .machines and set omp_global to 1 and no error is issued.
Hope this helps
Dr. Israel P?rez
Institute of Engineering and Technology
Department of Physics and Mathematics,
Universidad Aut?noma de Ciudad Ju?rez
Av. del Charro 450 Nte., Col. Partido Romero,
Ciudad Ju?rez, Juarez Chihuahua. Mexico C. P. 32310
Tel: +52 (656) 688 4887
National Council of Science and Technology
Insurgentes Sur No. 1582,
Col. Cr?dito Constructor, C.P. 03940
Del. Benito Ju?rez, M?xico D. F.
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Sunday, October 4, 2020 1:38 PM
To: wien at zeus.theochem.tuwien.ac.at <wien at 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 must recompile ?
In any case recompile, maybe with -O1 or even -O0 -C
Am 04.10.2020 um 16:32 schrieb Riyajul Islam:
> I did search in the wien2k mailing list. The suggestions given there is
> related to case.struct and case.in1 files.
>
> On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, <fabien.tran at tuwien.ac.at
> <mailto:fabien.tran at tuwien.ac.at>> wrote:
>
> If not already done, also search for problems/solutions related to
> SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
> Riyajul Islam <riyajul80 at gmail.com <mailto:riyajul80 at gmail.com>>
> *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 probably i have to
> install scalapack/lapack and recompile wien2k again.
>
> On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, <fabien.tran at tuwien.ac.at
> <mailto:fabien.tran at tuwien.ac.at>> wrote:
>
> As I said, it works for me. Using your first struct file and
> executing
> init_lapw -b -sp
> runsp_lapw -ec 0.0001 -cc 0.0001 -NI
> the calculation finishes properly.
> Is it really not working if you follow this same procedure in a
> new directory?
> If not, maybe there is a problem/bug with your installed
> Scalapack/LAPACK library?
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
> Riyajul Islam <riyajul80 at gmail.com <mailto:riyajul80 at gmail.com>>
> 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 it works fine.
>
>
> On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien,
> <fabien.tran at tuwien.ac.at <mailto:fabien.tran at tuwien.ac.at>> wrote:
> More questions:
> At which iteration is it crashing? At the first one or not?
> Is it crashing also in non-parallel calculation?
> Which WIEN2k version are you using?
>
> One remark:
> This second structure corresponds to FeNi, while the first one
> was for Fe2Ni.
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
> Riyajul Islam <riyajul80 at gmail.com <mailto:riyajul80 at gmail.com>>
> 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 structure of FeNi ( case.struct and
> case.in1 files are attached), mentioned in the
> paper 10.1103/PhysRevB.90.014402
>
> On Sun, 4 Oct 2020 at 18:13, Tran, Fabien
> <fabien.tran at tuwien.ac.at <mailto:fabien.tran at tuwien.ac.at>> wrote:
> Hi,
>
> I can not reproduce this error, at least not with default
> parameters and PBE functional.
> You need to provide more information like the functional,
> spin-polarized or non-spin-polarized,
> the command that you executed, etc.
> Besides, are you sure that your structure is correct? It
> corresponds to Fe2Ni, which seems very odd.
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
> Riyajul Islam <riyajul80 at gmail.com <mailto:riyajul80 at gmail.com>>
> 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 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 attached the case.struct and case.in1 files.
>
> Any help would be gratefully appreciated. Many thanks in advance.
>
> Regards
>
> --
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
> Chumukedima, Dimapur
> Nagaland 797103, India
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>
> --
>
>
>
>
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
>
>
> Chumukedima, Dimapur
> Nagaland 797103, India
>
>
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--
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