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#SBATCH --time=00-30:00
#SBATCH --time=00-30:00


echo "Starting run at: `date`"
# Load the module:  


module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha
module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha
# Setting the variables:


dltonlaun=dalton
dltonlaun=dalton
dltonexec=dalton.x
dltonexec=dalton.x
daltoninput=dft_rspexci_nosym.dal
daltonmol=H2O_cc-pVDZ_nosym.mol


echo "Running the example: dft_rspexci_nosym.dal"
echo "Starting run at: `date`"


${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS}  -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}"


echo "Running the example:dft_rspexci_sym.dal"
${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal ${daltoninput}  -mol ${daltonmol}
 
${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_sym.dal -mol H2O_cc-pVDZ_sym.mol


echo "Program finished with exit code $? at: `date`"
echo "Program finished with exit code $? at: `date`"
Line 102: Line 104:
#SBATCH --mem-per-cpu=3500M
#SBATCH --mem-per-cpu=3500M
#SBATCH --time=00-30:00
#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 "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="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>
</tabs>
== Example 3 ==
<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
module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha
# Setting the variables:


dltonlaun=dalton
dltonlaun=dalton
dltonexec=dalton.x
dltonexec=dalton.x
daltoninput=dft_rspexci_nosym.dal
daltonmol=H2O_cc-pVDZ_nosym.mol


echo "Running the example: dft_rspexci_nosym.dal"
# Set the number of cores DALTON_NUM_MPI_PROCS to ${SLURM_NTASKS}


${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol
export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}


echo "Running the example:dft_rspexci_sym.dal"
echo "Starting run at: `date`"


${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_sym.dal -mol H2O_cc-pVDZ_sym.mol
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}"
 
${dltonlaun} -b ${BASLIB} -dal ${daltoninput} -mol ${daltonmol}


echo "Program finished with exit code $? at: `date`"
echo "Program finished with exit code $? at: `date`"
Line 153: Line 236:


     2    0
     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 ==
<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
         8.    1
O    0.0  0.0000000000 0.0
O    0.0  0.0000000000 0.0

Revision as of 18:08, 10 June 2018


This article is a draft

This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.




Introduction[edit]

The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite.

Modules[edit]

$ module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha

Examples of input files[edit]

Example 1[edit]

File : run_dalton_job.sh

#!/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`"


File : dft_rspexci_nosym.dal

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
 B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.ROOTS
 3
**END OF DALTON INPUT


File : H2O_cc-pVDZ_nosym.mol

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


Example 2[edit]

File : run_dalton_job.sh

#!/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`"


File : dft_rspexci_sym.dal

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
 B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
**END OF DALTON INPUT


File : H2O_cc-pVDZ_sym.mol

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


Example 3[edit]

File : run_dalton_job.sh

#!/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`"


File : dft_rspexci_nosym.dal

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
 B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.ROOTS
 3
**END OF DALTON INPUT


File : H2O_cc-pVDZ_nosym.mol

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


Example 4[edit]

File : run_dalton_job.sh

#!/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`"


File : dft_rspexci_sym.dal

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
 B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
**END OF DALTON INPUT


File : H2O_cc-pVDZ_sym.mol

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


Message Passing Interface

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