SciNet Users Documentation - User contributions [en]

VASP

2026-08-13T17:13:25Z

Y77chang: Add job working-directory setup and Balam scfript

The [https://www.vasp.at Vienna Ab initio Simulation Package] is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through both the Trillium and {{Alliance}} software stacks.

=Licensing=
To start, we at SciNet don't have a site license, and we are not able to provide VASP on Trillium through CVMFS (CCEnv). If you want to run VASP on SciNet systems you or your PI must already have your own license from your UofT department or institution. This way we can make arrangements to honor that license on our systems.

To use the pre-built VASP binaries on Trillium, you must first [mailto:support@tech.alliancecan.ca write to {{TheAlliance}} support] requesting access to VASP with the following information:
* Include license holder (your PI) information:
*# Name
*# Email address
*# Department and institution (university).
* Include license information:
*# Indicate the version of VASP license ('''VASP version 6 or version 5''').
*# The '''license number'''.

If you are licensed for version 6 you may also use version 5, but a version 5 license does not permit you to use version 6.

=Available modules=
vasp/5.4.1-mods-mch-vtst
vasp/5.4.4
vasp/5.4.4-mnvfm
vasp/5.4.4.pl2-vaspsol
vasp/6.3.2-vtst-vaspsol
vasp/6.4.2
vasp/6.4.2-gpu

=Running using the Trillium installation=

Because VASP is commercial software it is hidden in the Trillium software stack by default. To see which modules are available, perform the following steps from a Trillium login node.
module use /opt/software/commercial/modules
module spider vasp
Membership in this group is administered by {{TheAlliance}}. See [[#Licensing | the licensing section]] above.
Module should be loaded as follows:

For vasp/6.4.2:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

For vasp/5.4.4:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load imkl/2023.2.0
module use /opt/software/commercial/modules
module load vasp/5.4.4

==VASP 6.4.2 on Trillium CPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_cpu_test

cd "$SLURM_SUBMIT_DIR"

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

mpirun vasp_std
</source>
Further customization of the script can be found at the [https://ondemand.scinet.utoronto.ca/pun/sys/OpenComposer/vasp-slurm OnDemand portal].

==Running VASP on Trillium GPU==
Module should be loaded as follows:
module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

==VASP 6.4.2 on Trillium GPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --ntasks=1
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_gpu_test

cd "$SLURM_SUBMIT_DIR"

module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

mpirun vasp_std
</source>
Further customization of the script can be found at the [https://ondemand.scinet.utoronto.ca/pun/sys/OpenComposer/vasp-slurm OnDemand portal].

==Running VASP on Balam==

VASP is available on Balam. Load <code>CCEnv</code> before loading the VASP prerequisite modules and commercial module path.

Example submission script for a one-GPU VASP 6.4.2 job:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --ntasks=1
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_balam_gpu_test

cd "$SLURM_SUBMIT_DIR"

module load CCEnv
module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

mpirun vasp_std
</source>

VASP uses four input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job.

Choose suitable INCAR parallelization settings (for example, <code>KPAR</code> and, where appropriate, <code>NCORE</code> or <code>NSIM</code>) to match the allocated MPI ranks and k-point workload, which helps ensure efficient use of requested resources.

VASP

2026-08-12T23:13:41Z

Y77chang: Add INCAR parallelization guidance

The [https://www.vasp.at Vienna Ab initio Simulation Package] is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through both the Trillium and {{Alliance}} software stacks.

=Licensing=
To start, we at SciNet don't have a site license, and we are not able to provide VASP on Trillium through CVMFS (CCEnv). If you want to run VASP on SciNet systems you or your PI must already have your own license from your UofT department or institution. This way we can make arrangements to honor that license on our systems.

To use the pre-built VASP binaries on Trillium, you must first [mailto:support@tech.alliancecan.ca write to {{TheAlliance}} support] requesting access to VASP with the following information:
* Include license holder (your PI) information:
*# Name
*# Email address
*# Department and institution (university).
* Include license information:
*# Indicate the version of VASP license ('''VASP version 6 or version 5''').
*# The '''license number'''.

If you are licensed for version 6 you may also use version 5, but a version 5 license does not permit you to use version 6.

=Available modules=
vasp/5.4.1-mods-mch-vtst
vasp/5.4.4
vasp/5.4.4-mnvfm
vasp/5.4.4.pl2-vaspsol
vasp/6.3.2-vtst-vaspsol
vasp/6.4.2
vasp/6.4.2-gpu

=Running using the Trillium installation=

Because VASP is commercial software it is hidden in the Trillium software stack by default. To see which modules are available, perform the following steps from a Trillium login node.
module use /opt/software/commercial/modules
module spider vasp
Membership in this group is administered by {{TheAlliance}}. See [[#Licensing | the licensing section]] above.
Module should be loaded as follows:

For vasp/6.4.2:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

For vasp/5.4.4:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load imkl/2023.2.0
module use /opt/software/commercial/modules
module load vasp/5.4.4

==VASP 6.4.2 on Trillium CPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_cpu_test

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

mpirun vasp_std
</source>
Further customization of the script can be found at the [https://ondemand.scinet.utoronto.ca/pun/sys/OpenComposer/vasp-slurm OnDemand portal].

==Running VASP on Trillium GPU==
Module should be loaded as follows:
module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

==VASP 6.4.2 on Trillium GPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --ntasks=1
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_gpu_test

module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

mpirun vasp_std
</source>
Further customization of the script can be found at the [https://ondemand.scinet.utoronto.ca/pun/sys/OpenComposer/vasp-slurm OnDemand portal].

VASP uses four input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job.

Choose suitable INCAR parallelization settings (for example, <code>KPAR</code> and, where appropriate, <code>NCORE</code> or <code>NSIM</code>) to match the allocated MPI ranks and k-point workload, which helps ensure efficient use of requested resources.

VASP

2026-08-12T19:43:11Z

Y77chang:

The [https://www.vasp.at Vienna Ab initio Simulation Package] is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through both the Trillium and {{Alliance}} software stacks.

=Licensing=
To start, we at SciNet don't have a site license, and we are not able to provide VASP on Trillium through CVMFS (CCEnv). If you want to run VASP on SciNet systems you or your PI must already have your own license from your UofT department or institution. This way we can make arrangements to honor that license on our systems.

To use the pre-built VASP binaries on Trillium, you must first [mailto:support@tech.alliancecan.ca write to {{TheAlliance}} support] requesting access to VASP with the following information:
* Include license holder (your PI) information:
*# Name
*# Email address
*# Department and institution (university).
* Include license information:
*# Indicate the version of VASP license ('''VASP version 6 or version 5''').
*# The '''license number'''.

If you are licensed for version 6 you may also use version 5, but a version 5 license does not permit you to use version 6.

=Available modules=
vasp/5.4.1-mods-mch-vtst
vasp/5.4.4
vasp/5.4.4-mnvfm
vasp/5.4.4.pl2-vaspsol
vasp/6.3.2-vtst-vaspsol
vasp/6.4.2
vasp/6.4.2-gpu

=Running using the Trillium installation=

Because VASP is commercial software it is hidden in the Trillium software stack by default. To see which modules are available, perform the following steps from a Trillium login node.
module use /opt/software/commercial/modules
module spider vasp
Membership in this group is administered by {{TheAlliance}}. See [[#Licensing | the licensing section]] above.
Module should be loaded as follows:

For vasp/6.4.2:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

For vasp/5.4.4:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load imkl/2023.2.0
module use /opt/software/commercial/modules
module load vasp/5.4.4

==VASP 6.4.2 on Trillium CPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_cpu_test

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

mpirun vasp_std
</source>
Further customization of the script can be found at the [https://ondemand.scinet.utoronto.ca/pun/sys/OpenComposer/vasp-slurm OnDemand portal].

==Running VASP on Trillium GPU==
Module should be loaded as follows:
module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

==VASP 6.4.2 on Trillium GPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --ntasks=1
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_gpu_test

module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

mpirun vasp_std
</source>
Further customization of the script can be found at the [https://ondemand.scinet.utoronto.ca/pun/sys/OpenComposer/vasp-slurm OnDemand portal].

VASP uses four input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job.

VASP

2026-08-12T18:37:18Z

Y77chang: modify 6.4.2 CPU script

The [https://www.vasp.at Vienna Ab initio Simulation Package] is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through both the Trillium and {{Alliance}} software stacks.

=Licensing=
To start, we at SciNet don't have a site license, and we are not able to provide VASP on Trillium through CVMFS (CCEnv). If you want to run VASP on SciNet systems you or your PI must already have your own license from your UofT department or institution. This way we can make arrangements to honor that license on our systems.

To use the pre-built VASP binaries on Trillium, you must first [mailto:support@tech.alliancecan.ca write to {{TheAlliance}} support] requesting access to VASP with the following information:
* Include license holder (your PI) information:
*# Name
*# Email address
*# Department and institution (university).
* Include license information:
*# Indicate the version of VASP license ('''VASP version 6 or version 5''').
*# The '''license number'''.

If you are licensed for version 6 you may also use version 5, but a version 5 license does not permit you to use version 6.

=Available modules=
vasp/5.4.1-mods-mch-vtst
vasp/5.4.4
vasp/5.4.4-mnvfm
vasp/5.4.4.pl2-vaspsol
vasp/6.3.2-vtst-vaspsol
vasp/6.4.2
vasp/6.4.2-gpu

=Running using the Trillium installation=

Because VASP is commercial software it is hidden in the Trillium software stack by default. To see which modules are available, perform the following steps from a Trillium login node.
module use /opt/software/commercial/modules
module spider vasp
Membership in this group is administered by {{TheAlliance}}. See [[#Licensing | the licensing section]] above.
Module should be loaded as follows:

For vasp/6.4.2:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

For vasp/5.4.4:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load imkl/2023.2.0
module use /opt/software/commercial/modules
module load vasp/5.4.4

==VASP 6.4.2 on Trillium CPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_cpu_test

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

mpirun vasp_std
</source>

==Running VASP on Trillium GPU==
Module should be loaded as follows:
module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

==VASP 6.4.2 on Trillium GPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --ntasks=1
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_gpu_test

module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

mpirun vasp_std
</source>
VASP uses four input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job.

VASP

2026-08-12T18:35:26Z

Y77chang: update vasp 6 modules and scripts, update usage on Trillium GPU

The [https://www.vasp.at Vienna Ab initio Simulation Package] is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through both the Trillium and {{Alliance}} software stacks.

=Licensing=
To start, we at SciNet don't have a site license, and we are not able to provide VASP on Trillium through CVMFS (CCEnv). If you want to run VASP on SciNet systems you or your PI must already have your own license from your UofT department or institution. This way we can make arrangements to honor that license on our systems.

To use the pre-built VASP binaries on Trillium, you must first [mailto:support@tech.alliancecan.ca write to {{TheAlliance}} support] requesting access to VASP with the following information:
* Include license holder (your PI) information:
*# Name
*# Email address
*# Department and institution (university).
* Include license information:
*# Indicate the version of VASP license ('''VASP version 6 or version 5''').
*# The '''license number'''.

If you are licensed for version 6 you may also use version 5, but a version 5 license does not permit you to use version 6.

=Available modules=
vasp/5.4.1-mods-mch-vtst
vasp/5.4.4
vasp/5.4.4-mnvfm
vasp/5.4.4.pl2-vaspsol
vasp/6.3.2-vtst-vaspsol
vasp/6.4.2
vasp/6.4.2-gpu

=Running using the Trillium installation=

Because VASP is commercial software it is hidden in the Trillium software stack by default. To see which modules are available, perform the following steps from a Trillium login node.
module use /opt/software/commercial/modules
module spider vasp
Membership in this group is administered by {{TheAlliance}}. See [[#Licensing | the licensing section]] above.
Module should be loaded as follows:

For vasp/6.4.2:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

For vasp/5.4.4:
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load imkl/2023.2.0
module use /opt/software/commercial/modules
module load vasp/5.4.4

==VASP 6.4.2 on Trillium CPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_cpu_test

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load imkl/2023.2.0
module use /opt/software/commercial/modules
module load vasp/5.4.4

mpirun vasp_std
</source>

==Running VASP on Trillium GPU==
Module should be loaded as follows:
module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

==VASP 6.4.2 on Trillium GPU==

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

<source lang="bash">
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --ntasks=1
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_gpu_test

module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

mpirun vasp_std
</source>
VASP uses four input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job.