CPMD: Difference between revisions
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[https://www.cpmd.org/wordpress/ CPMD] is a plane wave/pseudopotential DFT code for ab initio molecular dynamics simulations. | |||
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= License limitations = | |||
Before you can start using [http://cpmd.org CPMD], you have to register and accept the [http://cpmd.org/download/cpmd-download-1/accept-license CPMD license terms] and then [[Technical_support | send us a support request]] stating that you have in fact registered and accepted CPMD license terms. Afterwards, we will get in touch with the CPMD admins to confirm your registration, and then will grant you access to the CPMD software. | Before you can start using [http://cpmd.org CPMD], you have to register and accept the [http://cpmd.org/download/cpmd-download-1/accept-license CPMD license terms] and then [[Technical_support | send us a support request]] stating that you have in fact registered and accepted CPMD license terms. Afterwards, we will get in touch with the CPMD admins to confirm your registration, and then will grant you access to the CPMD software. | ||
= Module = | |||
You can access CPMD by loading a [[Utiliser des modules/en|module]]. | |||
<source lang="bash"> | |||
module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | |||
</source> | |||
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= Local installation of CPMD = | |||
It has been our experience, however, lately that a response from CPMD admins can take weeks or even months. If you are a registered CPMD user, you will have access to the CPMD source files, and therefore can build the software yourself in your home directory using our software build environment called EasyBuild with the exact same recipe that we would use for a central installation. | It has been our experience, however, lately that a response from CPMD admins can take weeks or even months. If you are a registered CPMD user, you will have access to the CPMD source files, and therefore can build the software yourself in your home directory using our software build environment called EasyBuild with the exact same recipe that we would use for a central installation. | ||
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Below are instructions on how to build CPMD 4.3: | Below are instructions on how to build CPMD 4.3 under your account on a cluster of your choice: | ||
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Now, when you type <code>module load cpmd</code>, the software installed into your home | Now, when you type <code>module load cpmd</code>, the software installed into your home directory will get picked up. | ||
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You can use it now as usual in your submission script. | You can use it now as usual in your submission script. | ||
=Example of job script = | |||
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Revision as of 16:26, 31 March 2021
CPMD is a plane wave/pseudopotential DFT code for ab initio molecular dynamics simulations.
License limitations[edit]
Before you can start using CPMD, you have to register and accept the CPMD license terms and then send us a support request stating that you have in fact registered and accepted CPMD license terms. Afterwards, we will get in touch with the CPMD admins to confirm your registration, and then will grant you access to the CPMD software.
Module[edit]
You can access CPMD by loading a module.
module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3
Local installation of CPMD[edit]
It has been our experience, however, lately that a response from CPMD admins can take weeks or even months. If you are a registered CPMD user, you will have access to the CPMD source files, and therefore can build the software yourself in your home directory using our software build environment called EasyBuild with the exact same recipe that we would use for a central installation.
Below are instructions on how to build CPMD 4.3 under your account on a cluster of your choice:
Create a local directory, first, like so
$ mkdir -p ~/.local/easybuild/sources/c/CPMD
Place all the CPMD source tarballs and patches into that directory
$ ls -al ~/.local/easybuild/sources/c/CPMD cpmd2cube.tar.gz cpmd2xyz-scripts.tar.gz cpmd-v4.3.tar.gz fourier.tar.gz patch.to.4612 patch.to.4615 patch.to.4616 patch.to.4621 patch.to.4624 patch.to.4627
Then run the EasyBuild command
$ eb CPMD-4.3-iomkl-2020a.eb --rebuild
The --rebuild option forces EasyBuild to ignore CPMD 4.3 installed in a central location and proceed instead with the installation into your home directory.
Once the software is installed, log out and log back in.
Now, when you type module load cpmd, the software installed into your home directory will get picked up.
$ module load cpmd
$ which cpmd.x
~/.local/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/cpmd/4.3/bin/cpmd.x
You can use it now as usual in your submission script.