Mysterious behaviour of psmp executable compiled with Intel compilers

[Sharma SRK Chaitanya Yamijala]

Hi,

I am facing the "Cholesky decompose failed" error with the recent version
of CP2K compiled using Intel compilers. The campus sysadmins followed this
link for the compilation "
https://xconfigure.readthedocs.io/en/latest/cp2k/README/" (psmp
executable). *Strangely enough*, the same executable ran without any error
when I submitted a test job (it ran till 14 optimization steps). With the
same input and all the settings being same, now (when submitted for a
production run) I am getting the "Cholesky decompose failed" error.

Also, I was able to run the same system without any errors using gnu
compiled cp2k-5.1 version (I just used the cp2k-tool-chain to compile it).

I have attached the input files for your reference.

Any insights/suggestions are highly appreciated.


 CP2K| version string:                    CP2K version 7.0 (Development
Version)
 CP2K| source code revision number:
git:9ddabe4
 CP2K| cp2kflags: omp libint fftw3 elpa=201705 elpa_qr parallel mpi3
scalapack l
 CP2K|            ibderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl
 CP2K| is freely available from
https://www.cp2k.org/
 CP2K| Program compiled at                          Fri Jun 22 10:01:23 PDT
2018
 CP2K| Program compiled
on                                                   i30
 CP2K| Program compiled for
Linux-x86-64-intelx
 CP2K| Data directory path
/opt/linux/centos/7.x/x86_64/pkgs/cp2k/a28b991_int
 CP2K| Input file name
zno_bulk.inp

Here is the batch submission file.

#!/bin/bash
#SBATCH --ntasks=32
#SBATCH --cpus-per-task=2
#SBATCH --mem-per-cpu=4G
#SBATCH --time=2:00:00
#SBATCH -o my_output_%j
##SBATCH -p intel
#SBATCH -p short

module load cp2k/a28b991_intel
source $(which compilervars.sh) intel64
source $(which mklvars.sh) intel64

mpirun -np 32 -genv OMP_NUM_THREADS=2 \
  cp2k.psmp -i zno_bulk.inp -o zno_bulk.out


Thanking you,
Sincerely,
Sharma.


--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
http://www.bmwong-group.com/group-members/
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