Benchmark / test report

Container name: Singularity.Dalton-2020.0-foss-2021b-SMP.localimage.sif

test script

#!/bin/bash
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=48

#SBATCH -J plcr-dalton-cpu-test

PLCR=${PLCR:-/net/pr2/projects/plgrid/plggsoftware/containers}
CONT=${1:-Singularity.Dalton-2020.0-foss-2021b-SMP.localimage.sif}

echo "PLCR test: $SLURM_JOB_NAME"
echo "PLCR jobid: $SLURM_JOBID"
echo "PLCR path: $PLCR"

echo "Test performed on: "`date`
echo "Testing container: $CONT"
SHA=`dd bs=1M if=$PLCR/images/$CONT 2>/dev/null | sha256sum | cut -d' ' -f1`
echo "Container checksum: $SHA"

cd $TMPDIR

git clone https://gitlab.com/dalton/dalton.git
cd dalton/DALTON/test
./cc2_r12_aux_h2o_sym_fop

export DALTON_TMPDIR=/host_pwd

time singularity -s run -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT dalton -omp $SLURM_CPUS_PER_TASK cc2_r12_aux_h2o_sym_fop
RC=$?
echo  "Test completed, rc=$RC"
rm -rf $TMPDIR

test results

PLCR test: plcr-dalton-cpu-test
PLCR jobid: 383842
PLCR path: /net/pr2/projects/plgrid/plggsoftware/containers
Test performed on: Mon May 2 13:01:07 CEST 2022
Testing container: Singularity.Dalton-2020.0-foss-2021b-SMP.localimage.sif
Container checksum: 5a79c88f8d739bbdb5dea9829be8147fe3b3e59c7c3fc9cecf8e71e3181cccf1
Cloning into 'dalton'...
Updating files: 100% (4481/4481), done.

   ******************************************* 
   **** OUTPUT FROM DALTON SHELL SCRIPT
   ******************************************* 

   DALTON release Dalton2020.0 (2020)

   Invocation: /app/software/Dalton/2020.0-foss-2021b-SMP/bin/dalton -omp 48 cc2_r12_aux_h2o_sym_fop

   Mon May  2 13:01:27 CEST 2022

   Calculation: cc2_r12_aux_h2o_sym_fop  (input files: cc2_r12_aux_h2o_sym_fop.dal and cc2_r12_aux_h2o_sym_fop.mol)
   PID        : 267774
   Input dir  : /host_pwd
   Scratch dir: /host_pwd/DALTON_scratch_plgczuchr/cc2_r12_aux_h2o_sym_fop_267774


 NOTE:    1 warnings have been issued.
 Check output, result, and error files for "WARNING".

 DALTON: default work memory size used.            64000000

 Work memory size (LMWORK+2):    64000002 =  488.28 megabytes; node   0

   0: Directories for basis set searches:
     /host_pwd:/app/software/Dalton/2020.0-foss-2021b-SMP/basis
cc2_r12_aux_h2o_sym_fop.tar.gz has been copied to /host_pwd
----------------------------------------------------------
5 WARNINGS have been issued by DALTON,
output from 'grep -n -i WARNING'  (max 10 warnings):
488:@ WARNING: Number of short HX and YX bond lengths:    2    5
489:@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
490:@ WARNING: but "Angstrom" was not specified in .mol file
892: NOTE:    1 warnings have been issued.
893: Check output, result, and error files for "WARNING".

   Mon May  2 13:01:28 CEST 2022
   ***************************************** 

real    0m2.099s
user    0m0.454s
sys     0m0.961s
Test completed, rc=0