Commit 8e764b0f authored by Malthe Kjær Bisbo's avatar Malthe Kjær Bisbo
Browse files

small change in TiO2 test example

parent 86e35abb
#!/bin/bash #!/bin/bash
#SBATCH --job-name=TiO_1L_3 #SBATCH --job-name=TiO_1L_0
#SBATCH --partition=q28,q36,q40,qgpu #SBATCH --partition=q20,q16l,q16,q12
#SBATCH --mem=10G #SBATCH --mem=10G
#SBATCH --nodes=1 #SBATCH --nodes=1
#SBATCH --time=3:00:00 #SBATCH --time=5:00:00
#SBATCH --ntasks-per-node=5 #SBATCH --ntasks-per-node=5
#SBATCH --cpus-per-task=1 #SBATCH --cpus-per-task=1
#SBATCH --no-requeue #SBATCH --no-requeue
#SBATCH --array=0-29%30 #SBATCH --array=0-2%3
echo "========= Job started at `date` ==========" echo "========= Job started at `date` =========="
...@@ -18,14 +18,13 @@ source /home/mkb/.gpaw_py3 ...@@ -18,14 +18,13 @@ source /home/mkb/.gpaw_py3
source /home/mkb/.GOFEE source /home/mkb/.GOFEE
source /home/mkb/.dftb source /home/mkb/.dftb
path0=$SLURM_SUBMIT_DIR/runs3 path0=$SLURM_SUBMIT_DIR/runs0
base_path=$path0/run$SLURM_ARRAY_TASK_ID base_path=$path0/run$SLURM_ARRAY_TASK_ID
mkdir $base_path mkdir $base_path
# Copy files # Copy files
cp run_search.py $base_path cp run_search.py $base_path
cp slab.traj $base_path cp slab.traj $base_path
cp init.traj $base_path
cd $base_path cd $base_path
mpiexec --mca mpi_warn_on_fork 0 gpaw-python run_search.py > search.log mpiexec --mca mpi_warn_on_fork 0 gpaw-python run_search.py > search.log
......
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