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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <pbl...@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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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