|
|
| Line 267: |
Line 267: |
|
| |
|
| echo "Program finished with exit code $? at: `date`" | | echo "Program finished with exit code $? at: `date`" |
| }}
| |
| </tab>
| |
|
| |
| </tabs>
| |
|
| |
| == Example 3: dft_rspexci_nosym ==
| |
|
| |
| <tabs>
| |
| <tab name="Script">
| |
| {{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 name="INPUT">
| |
| {{File
| |
| |name=dft_rspexci_nosym.dal
| |
| |lang="txt"
| |
| |contents=
| |
| **DALTON INPUT
| |
| .RUN RESPONSE
| |
| **INTEGRALS
| |
| .PROPRINT
| |
| **WAVE FUNCTIONS
| |
| .DFT
| |
| B3LYP
| |
| **RESPONSE
| |
| *LINEAR
| |
| .SINGLE RESIDUE
| |
| .ROOTS
| |
| 3
| |
| **END OF DALTON INPUT
| |
| }}
| |
| </tab>
| |
|
| |
| <tab name="MOLECULE">
| |
| {{File
| |
| |name=H2O_cc-pVDZ_nosym.mol
| |
| |lang="txt"
| |
| |contents=
| |
| BASIS
| |
| cc-pVDZ
| |
| H2O
| |
|
| |
| 2 0
| |
| 8. 1
| |
| O 0.0 0.0000000000 0.0
| |
| 1. 2
| |
| H1 1.430 0.0 1.1
| |
| H2 -1.430 0.0 1.1
| |
| }}
| |
| </tab>
| |
|
| |
| </tabs>
| |
|
| |
| == Example 4: dft_rspexci_sym.dal ==
| |
|
| |
| <tabs>
| |
| <tab name="Script">
| |
| {{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
| |
|
| |
| # 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 name="INPUT">
| |
| {{File
| |
| |name=dft_rspexci_sym.dal
| |
| |lang="txt"
| |
| |contents=
| |
| **DALTON INPUT
| |
| .RUN RESPONSE
| |
| **INTEGRALS
| |
| .PROPRINT
| |
| **WAVE FUNCTIONS
| |
| .DFT
| |
| B3LYP
| |
| **RESPONSE
| |
| *LINEAR
| |
| .SINGLE RESIDUE
| |
| **END OF DALTON INPUT
| |
| }}
| |
| </tab>
| |
|
| |
| <tab name="MOLECULE">
| |
| {{File
| |
| |name=H2O_cc-pVDZ_sym.mol
| |
| |lang="txt"
| |
| |contents=
| |
| BASIS
| |
| cc-pVDZ
| |
| H2O
| |
|
| |
| 2
| |
| 8. 1
| |
| O 0.0 0.0000000000 0.0
| |
| 1. 2
| |
| H1 1.430 0.0 1.1
| |
| H2 -1.430 0.0 1.1
| |
| }} | | }} |
| </tab> | | </tab> |
|
| |
|
| </tabs> | | </tabs> |