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CPMD: Difference between revisions
→Example of job script
| Line 82: | Line 82: | ||
<code>srun cpmd.x <input files> <path to pseudo potentials location> > <output file></code> | <code>srun cpmd.x <input files> <path to pseudo potentials location> > <output file></code> | ||
<tabs> | |||
<tab name="INPUT"> | |||
{{File | |||
|name=1-h2-wave.inp | |||
|lang="txt" | |||
|contents= | |||
&INFO | |||
isolated hydrogen molecule. | |||
single point calculation. | |||
&END | |||
&CPMD | |||
OPTIMIZE WAVEFUNCTION | |||
CONVERGENCE ORBITALS | |||
1.0d-7 | |||
CENTER MOLECULE ON | |||
PRINT FORCES ON | |||
&END | |||
&SYSTEM | |||
SYMMETRY | |||
1 | |||
ANGSTROM | |||
CELL | |||
8.00 1.0 1.0 0.0 0.0 0.0 | |||
CUTOFF | |||
70.0 | |||
&END | |||
&DFT | |||
FUNCTIONAL LDA | |||
&END | |||
&ATOMS | |||
*H_MT_LDA.psp | |||
LMAX=S | |||
2 | |||
4.371 4.000 4.000 | |||
3.629 4.000 4.000 | |||
&END | |||
}} | |||
</tab> | |||
<tab name="Script 1"> | |||
{{File | |||
|name=run-cpmd.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --account=def-someacct | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks-per-node=4 | |||
#SBATCH --mem-per-cpu=2500M | |||
#SBATCH --time=0-1:00 | |||
# Load the modules: | |||
module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | |||
echo "Starting run at: `date`" | |||
CPMD_INPUT="1-h2-wave.inp" | |||
CPMD_OUTPUT="1-h2-wave_output.txt" | |||
srun cpmd.x ${CPMD_INPUT} > ${CPMD_OUTPUT} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
<tab name="Script 2"> | |||
{{File | |||
|name=run-cpmd.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --account=def-someacct | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks-per-node=4 | |||
#SBATCH --mem-per-cpu=2500M | |||
#SBATCH --time=0-1:00 | |||
# Load the modules: | |||
module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | |||
echo "Starting run at: `date`" | |||
CPMD_INPUT="1-h2-wave.inp" | |||
CPMD_OUTPUT="1-h2-wave_output.txt" | |||
PP_PATH=<path to the location of pseudo-potentials> | |||
srun cpmd.x ${CPMD_INPUT} ${PP_PATH} > ${CPMD_OUTPUT} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
</tabs> | |||
</translate> | </translate> | ||