[Wien] lapwso_mpi error
Md. Fhokrul Islam
fislam at hotmail.com
Thu Nov 17 13:03:42 CET 2016
Hi Prof. Blaha,
I have run "x lapw2 -p -dn -qtl" with these vector files as you suggested and it worked fine
without any error and I also got case.qtldn file.
I also have done the other test with small Emax in case.in1 but I still get error in LAPWSO
after LAPW1 is done without any problem.
I am not sure if memory is the reason since I have used one node (our system has 64 GB/node)
for one of the systems with 120 atoms to run spin-orbit calculation with k-parallelization without
any problem. So it looks like problem is only with MPI version of LAPWSO.
Is there any other test that I can do to narrow down the source of the error?
By the way, I am using Wien2k.14.2 version and running jobs with 16 cores.
Thanks,
Fhokrul
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Thursday, November 17, 2016 7:48 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwso_mpi error
Try to run "x lapw2 -p -dn" with these vectors.
My suspicion is still, that memory (RAM) of just one node is not
sufficient for such big calculations.
Another test: reduce Emax in case.in1 from the default (5.0) back to
1.5 and rerung lapw1.
On 11/16/2016 03:29 PM, Md. Fhokrul Islam wrote:
> Hi Prof Blaha,
>
>
> I have now tried MPI version of spin-orbit calculation for few
> different systems.
>
> For smallest system, like a GaAs unit cell, I don't have any problem.
> But for large
>
> systems containing more than 100 atoms, job crashes at LAPWSO at 1st
> cycle.
>
> The error message is similar in all cases:
>
> LAPW0 END
> LAPW1 END
> LAPW1 END
> forrtl: severe (24): end-of-file during read, unit 9, file
> /lunarc/nobackup/users/eishfh/WIEN2k/test/Sb2Te3/test/./test.vectordn_1
> Image PC Routine Line
> Source
> lapwso_mpi 00000000004634E3 Unknown Unknown Unknown
> lapwso_mpi 000000000047F3C4 Unknown Unknown Unknown
> lapwso_mpi 000000000042BA1F kptin_ 56 kptin.F
> lapwso_mpi 0000000000431566 MAIN__ 523 lapwso.F
> lapwso_mpi 000000000040B3EE Unknown Unknown Unknown
> libc.so.6 00002B4D5A25CB15 Unknown Unknown Unknown
> lapwso_mpi 000000000040B2E9 Unknown Unknown Unknown
>
>
> The size of the vector files after LAPW1:
>
> -rw-r--r-- 1 eishfh kalmar 7429247822 Nov 14 19:02 test.vectordn_1
> -rw-r--r-- 1 eishfh kalmar 10800 Nov 14 19:03 test.vectorsodn_1
> -rw-r--r-- 1 eishfh kalmar 10800 Nov 14 19:03 test.vectorsoup_1
> -rw-r--r-- 1 eishfh kalmar 7661483838 Nov 14 18:21 test.vectorup_1
>
> Are the sizes for both up and down vector files supposed to be the same?
> Is there
> any way I can check if these unformatted files are corrupted/incomplete?
>
> Since MPI version works for small system, I am not sure what could be
> the problem?
> The system where I am running the job or in MPI version of LAPWSO? I
> think disk
> space is not an issue, otherwise I would get an error related to that.
>
> I would appreciate if you could suggest me something.
>
> Thanks,
> Fhokrul
>
>
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *Sent:* Friday, November 11, 2016 7:12 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] lapwso_mpi error
>
>> I have repeated the calculation as you suggested. I have used current
> > work directory as SCRATCH but I got the same error. I don't see
> > anything wrong with lapw1.
>
> You have to send us detailed error messages.
>
> It cannot be true that your SCRATCH is the working directory, when an
> error points to /local/slurmtmp.287632/3Mn.vectordn_1
>
> What is your error now ?
>
> Do you see this missing file:
> /local/slurmtmp.287632/3Mn.vectordn_1
>
> When doing ll *vector*
> in the "correct" directory, what length do these files have ?
>
> PS: There was a bugreport for non-square processor grids (20=4*5) and
> RLOs. Did you fix that ?
> Eventually try 16 cores only.
>
> Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam:
>>> /local/slurmtmp.287632/3Mn.vectordn_1
>
> --
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--
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Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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