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Dalton: Difference between revisions
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<tabs> | <tabs> | ||
<tab name="INPUT"> | <tab name="INPUT"> | ||
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</tab> | </tab> | ||
</ | <tab name="Script 1"> | ||
{{File | |||
|name=run_dalton_job.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks-per-node=4 | |||
#SBATCH --mem-per-cpu=3500M | |||
#SBATCH --time=00-30:00 | |||
# Load the module: | |||
module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | |||
# Setting the variables: | |||
dltonlaun=dalton | |||
dltonexec=dalton.x | |||
daltoninput=dft_rspexci_nosym.dal | |||
daltonmol=H2O_cc-pVDZ_nosym.mol | |||
echo "Starting run at: `date`" | |||
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}" | |||
${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal ${daltoninput} -mol ${daltonmol} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
<tab name="Script 2"> | |||
<tab name="Script"> | |||
{{File | {{File | ||
|name=run_dalton_job.sh | |name=run_dalton_job.sh | ||
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#SBATCH --nodes=1 | #SBATCH --nodes=1 | ||
#SBATCH --ntasks-per-node= | #SBATCH --ntasks-per-node=2 | ||
#SBATCH --mem-per-cpu=3500M | #SBATCH --mem-per-cpu=3500M | ||
#SBATCH --time=00-30:00 | #SBATCH --time=00-30:00 | ||
| Line 144: | Line 140: | ||
dltonlaun=dalton | dltonlaun=dalton | ||
dltonexec=dalton.x | dltonexec=dalton.x | ||
daltoninput= | daltoninput=dft_rspexci_nosym.dal | ||
daltonmol=H2O_cc- | daltonmol=H2O_cc-pVDZ_nosym.mol | ||
# Set the number of cores DALTON_NUM_MPI_PROCS to ${SLURM_NTASKS} | |||
export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS} | |||
echo "Starting run at: `date`" | echo "Starting run at: `date`" | ||
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echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}" | echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}" | ||
${dltonlaun} -b ${BASLIB | ${dltonlaun} -b ${BASLIB} -dal ${daltoninput} -mol ${daltonmol} | ||
echo "Program finished with exit code $? at: `date`" | echo "Program finished with exit code $? at: `date`" | ||
}} | }} | ||
</tab> | </tab> | ||
</tabs> | |||
== Example 2: dft_rspexci_sym.dal == | |||
<tab name="INPUT"> | <tab name="INPUT"> | ||
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H1 1.430 0.0 1.1 | H1 1.430 0.0 1.1 | ||
H2 -1.430 0.0 1.1 | H2 -1.430 0.0 1.1 | ||
}} | |||
</tab> | |||
<tabs> | |||
<tab name="Script 1"> | |||
{{File | |||
|name=run_dalton_job.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks-per-node=4 | |||
#SBATCH --mem-per-cpu=3500M | |||
#SBATCH --time=00-30:00 | |||
# Load the module: | |||
module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | |||
# Setting the variables: | |||
dltonlaun=dalton | |||
dltonexec=dalton.x | |||
daltoninput=dft_rspexci_sym.dal | |||
daltonmol=H2O_cc-pVDZ_sym.mol | |||
echo "Starting run at: `date`" | |||
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}" | |||
${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal ${daltoninput} -mol ${daltonmol} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
<tab name="Script 2"> | |||
{{File | |||
|name=run_dalton_job.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks-per-node=2 | |||
#SBATCH --mem-per-cpu=3500M | |||
#SBATCH --time=00-30:00 | |||
# Load the module: | |||
module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | |||
# Setting the variables: | |||
dltonlaun=dalton | |||
dltonexec=dalton.x | |||
daltoninput=dft_rspexci_nosym.dal | |||
daltonmol=H2O_cc-pVDZ_nosym.mol | |||
# Set the number of cores DALTON_NUM_MPI_PROCS to ${SLURM_NTASKS} | |||
export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS} | |||
echo "Starting run at: `date`" | |||
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}" | |||
${dltonlaun} -b ${BASLIB} -dal ${daltoninput} -mol ${daltonmol} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | }} | ||
</tab> | </tab> | ||