So you are using the ifort version with the unformatted file read bug.
Based on the Intel page at the link in the previous post below, did you
try recompiling lapwso_mpi with -O0 or revert to one of the versions of
ifort that Intel mentioned to see if it fixed the problem or not?
On 11/14/2016 8:34 AM, Md. Fhokrul Islam wrote:
Hi Gavin,
Thanks for your suggestion. Yes, I am using 16.0.3.210 version of
ifort. Debugging such a
big file with 'od' seems to be difficult but I will try with
a smaller system and see if I get the
same error.
Fhokrul
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Gavin Abo <gs...@crimson.ua.edu>
*Sent:* Sunday, November 13, 2016 11:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] lapwso_mpi error
Ok, I agree that it is likely not due to the set up of the scratch
directory.
What version of ifort was used? If you happened to use 16.0.3.210,
maybe it is caused by an ifort bug [
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3
].
Perhaps you can use the linux "od" command to try to troubleshot and
identify what the data mismatch is between the writing and reading of
the 3Mn.vectordn_1 file, similar to what is described on the web pages at:
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/269993
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/270436
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/268503
Though, it might be harder to diagnose with the large 3Mn.vectordn_1,
which looks to be about 12 GB. So you may want to create a mpi SO
calculation that creates a smaller case.vectordn_1 for that.
On 11/13/2016 7:30 AM, Md. Fhokrul Islam wrote:
Hi Gavin,
In my .bashrc scratch is defined as $SCRATCH = ./ so if I use the
command
echo $SCRATCH, it always returns ./
For large jobs, I use local temporary directory that is associated
with each node
in our system and is given by $SNIC_TMP. This temporary directory is
created
on fly, so I set $SCRATCH = $SNIC_TMP in my job submission script. As
I said
this set up works fine if I do MPI calculations without spin-orbit
and I get converged
results. But if I submit the job after initializing with spin-orbit,
it crashes at lapwso.
SO I think problem is probably not due to the set up with scratch
directory, it is
something to do with MPI version of LAPWSO.
Thanks for your comment.
Fhokrul
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