Mysterious behaviour of psmp executable compiled with Intel compilers

Sharma SRK Chaitanya Yamijala sharma... at
Thu Jun 28 21:04:33 UTC 2018


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 "" (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
 CP2K| source code revision number:
 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
 CP2K| Program compiled at                          Fri Jun 22 10:01:23 PDT
 CP2K| Program compiled
on                                                   i30
 CP2K| Program compiled for
 CP2K| Data directory path
 CP2K| Input file name

Here is the batch submission file.

#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 intel64
source $(which intel64

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

Thanking you,

SRK *Chaitanya* Sharma, Yamijala.
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