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VASP: Difference between revisions
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If you wish to use the pre-built VASP binaries on [[Cedar]] or [[Graham]], you must [[Technical support | If you wish to use the pre-built VASP binaries on [[Cedar]] and/or [[Graham]], you must contact [[Technical support]] requesting access to VASP with the following information: | ||
* Include license holder (your PI) information: | * Include license holder (your PI) information: | ||
* | ** Name | ||
* | ** Email address | ||
* | ** Department and institution (university) | ||
* Include license information: | * Include license information: | ||
* | ** Version of the VASP license ('''VASP version 4 or version 5''') | ||
* | ** '''License number''' | ||
* | ** Provide an up-to-date list of who is allowed to use your VASP license. For example, forward to us the most recent email from the VASP license administrator that contains the list of licensed users. | ||
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Run <code>module spider vasp</code> to see | # Run <code>module spider vasp</code> to see which versions are available. | ||
# Choose your version and run <code>module spider vasp/<version></code> to see which dependencies you need to load for this particular version. | |||
# Load the VASP module and the dependencies, for example: | |||
module load nixpkgs/16.09 intel/2018.3 impi/2018.3.222 vasp/5.4.4 | |||
See [[Using modules]] for more. | |||
=== Pseudopotential files === <!--T:8--> | === Pseudopotential files === <!--T:8--> | ||
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For VASP-4.6, | For VASP-4.6, executable files are: | ||
* <code>vasp</code> for standard NVT calculations with non-gamma k-points | * <code>vasp</code> for standard NVT calculations with non-gamma k-points | ||
* <code>vasp-gamma</code> | * <code>vasp-gamma</code> for standard NVT calculations with only gamma-points | ||
* <code>makeparam</code> | * <code>makeparam</code> to estimate how much memory is required to run VASP for a particular cluster | ||
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For VASP-5.4.1, 5.4.4 | For VASP-5.4.1, 5.4.4 and 6.1.0 (without CUDA support), executable files are: | ||
* <code>vasp_std</code> for standard NVT | * <code>vasp_std</code> for standard NVT calculations with non-gamma k-points | ||
* <code>vasp_gam</code> for standard NVT | * <code>vasp_gam</code> for standard NVT calculations with only gamma-points | ||
* <code>vasp_ncl</code> for NPT | * <code>vasp_ncl</code> for NPT calculations with non-gamma k-points | ||
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For VASP-5.4.4 and 6.1.0 with | For VASP-5.4.4 and 6.1.0 (with CUDA support), executable files are: | ||
* <code>vasp_gpu</code> for standard NVT | * <code>vasp_gpu</code> for standard NVT calculations with gamma and non-gamma k-points | ||
* <code>vasp_gpu_ncl</code> for NPT | * <code>vasp_gpu_ncl</code> for NPT calculations with gamma and non-gamma k-points | ||
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== Vasp-GPU == <!--T:25--> | == Vasp-GPU == <!--T:25--> | ||
Vasp-GPU executable files run on both | Vasp-GPU executable files run on both GPUs and CPUs of a node. Basically, calculation on a GPU is much more expensive than on a CPU, therefore we highly recommend to perform a benchmark using one or 2 GPUs to make sure they are getting a maximum performance from the GPU use. Fig.1 shows a benchmark of Si crystal which contains 256 Si-atoms in the unit-cell. Blue, black and red lines show simulation time as a function of Number of CPU for GPU=0, 1, and 2 respectively. It shows the performance for GPU=1,2 and CPU=1 is more than 5 times better compared to GPU=0 and CPU=1. However, a comparison of calculations with GPU=1 and GPU=2 indicates that there is not much performance gain from GPU=1 to GPU=2. In fact, use for GPU=2 is around 50% in our monitoring system. Therefore we recommend users to first perform a benchmark like this for their own system to make sure they are not wasting any computer resources. | ||
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[[File:Vasp-GPU-benchmark.pdf|thumb|Fig.1 Simulation time as a function of number of | [[File:Vasp-GPU-benchmark.pdf|thumb|Fig.1 Simulation time as a function of number of CPUs for GPU=0, 1, and 2]] | ||
== Building VASP yourself == <!--T:12--> | == Building VASP yourself == <!--T:12--> | ||
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If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP | If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP website] and build custom versions. See [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP]. | ||
== Example of a VASP job script == <!--T:15--> | == Example of a VASP job script == <!--T:15--> | ||
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#SBATCH --mem-per-cpu=1024M # memory | #SBATCH --mem-per-cpu=1024M # memory | ||
#SBATCH --time=0-00:05 # time (DD-HH:MM) | #SBATCH --time=0-00:05 # time (DD-HH:MM) | ||
module load vasp/ | module load nixpkgs/16.09 intel/2018.3 impi/2018.3.222 vasp/5.4 | ||
srun <VASP> | srun <VASP> | ||
}} | }} | ||
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*The above job script requests four CPU cores and 4096MB memory (4x1024MB). | *The above job script requests four CPU cores and 4096MB memory (4x1024MB). | ||
*<ACCOUNT> is a Slurm account name; see [[Running_jobs#Accounts_and_projects|Accounts and projects]] | *<ACCOUNT> is a Slurm account name; see [[Running_jobs#Accounts_and_projects|Accounts and projects]] to know what to enter there. | ||
*<VASP> is the name of the executable. Refer to section "Executable programs" for the executables you can select for each version. | |||
*<VASP> is the name of the executable. | |||
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*The above job script requests one CPU core and 1024MB memory. | *The above job script requests one CPU core and 1024MB memory. | ||
*The above job script requests one GPU type p100 which is only available on Cedar. For other | *The above job script requests one GPU type p100 which is only available on Cedar. For other clusters, please see the [[Using GPUs with Slurm#Available_hardware|GPU types available]]. | ||
*The above job uses <code>mpiexec</code> to run | *The above job uses <code>mpiexec</code> to run VASP. | ||
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VASP uses four input files named as | VASP uses four input files named as INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job. To submit the job from that directory, use: | ||
sbatch vasp_job.sh | sbatch vasp_job.sh | ||
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If you do not know how much memory you need for your job, prepare all your input files and then run <code>makeparam</code> in an [[Running_jobs#Interactive_jobs|interactive job submission]]. Then use the result as required memory for the next run. However, for a more accurate estimate for future jobs, check the maximum stack size used by [[Running_jobs#Completed_jobs|completed jobs]] | If you do not know how much memory you need for your job, prepare all your input files and then run <code>makeparam</code> in an [[Running_jobs#Interactive_jobs|interactive job submission]]. Then use the result as required memory for the next run. However, for a more accurate estimate for future jobs, check the maximum stack size used by [[Running_jobs#Completed_jobs|completed jobs]] and use this as the memory requirement per processor for the next job. | ||
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