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VASP: Difference between revisions
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[[File:VASP benchmark ENG.png|400px|thumb| Fig.1 Simulation time as a function of the number of CPUs for GPU=0, 1, and 2]] | [[File:VASP benchmark ENG.png|400px|thumb| Fig.1 Simulation time as a function of the number of CPUs for GPU=0, 1, and 2]] | ||
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 simulation box. 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. | 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 simulation box. 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. | ||
== Example of a VASP job script == <!--T:15--> | == Example of a VASP job script == <!--T:15--> | ||
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If you want to use 32 or more cores, please read about [[Job_scheduling_policies#Whole_nodes_versus_cores|whole-node scheduling]]. | If you want to use 32 or more cores, please read about [[Job_scheduling_policies#Whole_nodes_versus_cores|whole-node scheduling]]. | ||
== 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 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]. | |||
=== Building VASP on Narval === | |||
If you are licensed to use VASP and have access to VASP source code, you can install VASP in your home directory using one of the following [[EasyBuild]] commands. | |||
This will build VASP with the same two extensions (Transition State Tools and VASPsol) that it is prebuilt with on Cedar and Graham. | |||
<code> eb VASP-5.4.4-iimpi-2020a.eb </code> for VASP-5.4.4 | |||
<code> eb VASP-6.1.2-iimpi-2020a.eb </code> for VASP-6.1.2 | |||
<code> eb VASP-6.2.1-iimpi-2020a.eb </code> for VASP-6.2.1 | |||
Run one of the above commands from the directory where the VASP source files are located. The source files for vasp-5.4.4, 6.1.2, and 6.2.1 are <code> vasp.5.4.4.pl2.tgz </code>, <code> vasp.6.1.2_patched.tgz </code> and <code> vasp.6.2.1.tgz </code> respectively. Running the command will take some time, perhaps more than an hour. Once it is done you will be able to load and run VASP using <code>module</code> commands just as explained above in [https://docs.computecanada.ca/wiki/VASP#Using_prebuilt_VASP Using prebuilt VASP] | |||
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[[Category:Software]] | [[Category:Software]] | ||
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