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Copy pathnode-split-cpmd-script.sh
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108 lines (69 loc) · 2.21 KB
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# configuration
module load slurm_setup
module list
export CPMD=/bin/cpmd.x
export PP_LIBRARY_PATH=/PP
output=out
input=1y54_tyr150_qmmm_0.inp
number_of_jobs=17
if [[ $((SLURM_NNODES % number_of_jobs)) == 0 ]]
then
node_per_job=$((SLURM_NNODES/number_of_jobs))
cores_per_job=$((node_per_job*48))
ARRAY=(0.10 0.15 0.20 0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 0.90)
for i in `seq 1 ${number_of_jobs}`;
do
echo $i
##################################
mkdir -p ${SLURM_SUBMIT_DIR}/UMB_${ARRAY[$i-1]}/PBE/run_2/
cd ${SLURM_SUBMIT_DIR}/UMB_${ARRAY[$i-1]}/PBE/run_2/
cp ../run_1/LATEST .
cp ../run_1/RESTART* .
cp ../run_1/1* .
srun -N ${node_per_job} -n ${cores_per_job} -J subjob.$i $CPMD ${input} $PP_LIBRARY_PATH > $output &
##################################
done
wait
fi
#!/bin/bash -l
#SBATCH --job-name=cpmd-pbe0_9
#SBATCH --output=log.o%j
#SBATCH --partition=general
#SBATCH --account=XXX
#SBATCH --nodes=68
#SBATCH --tasks-per-node=48
#SBATCH --time=48:00:00
#SBATCH --export=NONE
#SBATCH --mail-type=NONE
#SBATCH --no-requeue
##SBATCH --mail-user=XXX@mail.com
#set verbose output
set -vx
#source ./run_cpmd-pbe0-1.sh
# configuration
module load slurm_setup
module list
export CPMD=/bin/cpmd.x
export PP_LIBRARY_PATH=/PP
output=out
input=1y54_tyr150_qmmm_0.inp
number_of_jobs=17
if [[ $((SLURM_NNODES % number_of_jobs)) == 0 ]]
then
node_per_job=$((SLURM_NNODES/number_of_jobs))
cores_per_job=$((node_per_job*48))
ARRAY=(0.10 0.15 0.20 0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 0.90)
for i in `seq 1 ${number_of_jobs}`;
do
echo $i
##################################
mkdir -p ${SLURM_SUBMIT_DIR}/UMB_${ARRAY[$i-1]}/PBE0/run_9/
cd ${SLURM_SUBMIT_DIR}/UMB_${ARRAY[$i-1]}/PBE0/run_9/
cp ../run_8/LATEST .
cp ../run_8/RESTART* .
cp ../run_8/1* .
srun -N ${node_per_job} -n ${cores_per_job} -J subjob.$i $CPMD ${input} $PP_LIBRARY_PATH > $output &
##################################
done
wait
fi