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VASP: Difference between revisions
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:''The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum | :''The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum mechanical molecular dynamics, from first principles.'' | ||
: Reference: [https://www.vasp.at/ VASP website] | : Reference: [https://www.vasp.at/ VASP website] | ||
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If you wish to use the | If you wish to use the prebuilt 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 | ** Name | ||
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** Version of the VASP license ('''VASP version 4 or version 5''') | ** Version of the VASP license ('''VASP version 4 or version 5''') | ||
** '''License number''' | ** '''License number''' | ||
** Provide an | ** Provide an updated 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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If you are licensed for version 5 you may also use version 4, but a version 4 license does not permit you to use version 5. | If you are licensed for version 5 you may also use version 4, but a version 4 license does not permit you to use version 5. | ||
== Using | == Using prebuilt VASP == <!--T:6--> | ||
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'''For VASP-4.6''', executable files are: | '''For VASP-4.6''', executable files are: | ||
* <code>vasp</code> for standard NVT calculations with non | * <code>vasp</code> for standard NVT calculations with non gamma k points | ||
* <code>vasp-gamma</code> for standard NVT calculations with only gamma | * <code>vasp-gamma</code> for standard NVT calculations with only gamma points | ||
* <code>makeparam</code> to estimate how much memory is required to run VASP for a particular cluster | * <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 and 6.1.0 (without CUDA support)''', executable files are: | '''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 calculations with non | * <code>vasp_std</code> for standard NVT calculations with non gamma k points | ||
* <code>vasp_gam</code> for standard NVT calculations with only gamma | * <code>vasp_gam</code> for standard NVT calculations with only gamma points | ||
* <code>vasp_ncl</code> for NPT calculations with non | * <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 CUDA support)''', executable files are: | '''For VASP-5.4.4 and 6.1.0 (with CUDA support)''', executable files are: | ||
* <code>vasp_gpu</code> for standard NVT calculations with gamma and non | * <code>vasp_gpu</code> for standard NVT calculations with gamma and non gamma k points | ||
* <code>vasp_gpu_ncl</code> for NPT calculations with gamma and non | * <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 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 | 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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