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CPMD: Difference between revisions
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[[Category:Software]] | [[Category:Software]] | ||
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[https://www.cpmd.org/wordpress/ CPMD] is a plane wave/pseudopotential DFT code for ab initio molecular dynamics simulations. | [https://www.cpmd.org/wordpress/ CPMD] is a plane wave/pseudopotential DFT code for ab initio molecular dynamics simulations. | ||
<!--T:2--> | = License limitations = <!--T:2--> | ||
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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 = | = Module = <!--T:14--> | ||
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You can access CPMD by loading a [[Utiliser des modules/en|module]]. | You can access CPMD by loading a [[Utiliser des modules/en|module]]. | ||
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<source lang="bash"> | <source lang="bash"> | ||
module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | ||
</source> | </source> | ||
= Local installation of CPMD = | = Local installation of CPMD = <!--T:17--> | ||
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Recently it has been our experience that a response from CPMD admins can unfortunately take weeks or even months. If you are a registered CPMD user, you have access to the CPMD source files and can therefore build the software yourself in your home directory using our software build environment called EasyBuild, using the exact same recipe that we would use for a central installation. | Recently it has been our experience that a response from CPMD admins can unfortunately take weeks or even months. If you are a registered CPMD user, you have access to the CPMD source files and can therefore build the software yourself in your home directory using our software build environment called EasyBuild, using the exact same recipe that we would use for a central installation. | ||
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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 = | =Example of job script = <!--T:19--> | ||
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To run a job, you will need to set an input file and access to [https://www.cpmd.org/wordpress/index.php/documentation/pseudo-potentials/ pseudo-potential] that are available for download from CPMD website after authentication {only for registered users}. | To run a job, you will need to set an input file and access to [https://www.cpmd.org/wordpress/index.php/documentation/pseudo-potentials/ pseudo-potential] that are available for download from CPMD website after authentication {only for registered users}. | ||
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If the input file and the pseudo-potentials are in the same directory, the command to run the program in parallel is: | If the input file and the pseudo-potentials are in the same directory, the command to run the program in parallel is: | ||
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<code>srun cpmd.x <input files> > <output file></code> (as in the script 1) | <code>srun cpmd.x <input files> > <output file></code> (as in the script 1) | ||
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It is also possible to put the pseudo potential on another directory and run the code as follow: | It is also possible to put the pseudo potential on another directory and run the code as follow: | ||
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<code>srun cpmd.x <input files> <path to pseudo potentials location> > <output file></code> (as in the script 2) | <code>srun cpmd.x <input files> <path to pseudo potentials location> > <output file></code> (as in the script 2) | ||
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<tabs> | <tabs> | ||
<tab name="INPUT"> | <tab name="INPUT"> | ||
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&END | &END | ||
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&CPMD | &CPMD | ||
OPTIMIZE WAVEFUNCTION | OPTIMIZE WAVEFUNCTION | ||
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&END | &END | ||
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&DFT | &DFT | ||
FUNCTIONAL LDA | FUNCTIONAL LDA | ||
&END | &END | ||
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&ATOMS | &ATOMS | ||
*H_MT_LDA.psp | *H_MT_LDA.psp | ||
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</tab> | </tab> | ||
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<tab name="Script 1"> | <tab name="Script 1"> | ||
{{File | {{File | ||
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#!/bin/bash | #!/bin/bash | ||
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#SBATCH --account=def-someacct | #SBATCH --account=def-someacct | ||
#SBATCH --nodes=1 | #SBATCH --nodes=1 | ||
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#SBATCH --time=0-1:00 | #SBATCH --time=0-1:00 | ||
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# Load the modules: | # Load the modules: | ||
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module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | ||
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echo "Starting run at: `date`" | echo "Starting run at: `date`" | ||
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CPMD_INPUT="1-h2-wave.inp" | CPMD_INPUT="1-h2-wave.inp" | ||
CPMD_OUTPUT="1-h2-wave_output.txt" | CPMD_OUTPUT="1-h2-wave_output.txt" | ||
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srun cpmd.x ${CPMD_INPUT} > ${CPMD_OUTPUT} | srun cpmd.x ${CPMD_INPUT} > ${CPMD_OUTPUT} | ||
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echo "Program finished with exit code $? at: `date`" | echo "Program finished with exit code $? at: `date`" | ||
}} | }} | ||
</tab> | </tab> | ||
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<tab name="Script 2"> | <tab name="Script 2"> | ||
{{File | {{File | ||
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#!/bin/bash | #!/bin/bash | ||
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#SBATCH --account=def-someacct | #SBATCH --account=def-someacct | ||
#SBATCH --nodes=1 | #SBATCH --nodes=1 | ||
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#SBATCH --time=0-1:00 | #SBATCH --time=0-1:00 | ||
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# Load the modules: | # Load the modules: | ||
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module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | module load intel/2020.1.217 openmpi/4.0.3 cpmd/4.3 | ||
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echo "Starting run at: `date`" | echo "Starting run at: `date`" | ||
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CPMD_INPUT="1-h2-wave.inp" | CPMD_INPUT="1-h2-wave.inp" | ||
CPMD_OUTPUT="1-h2-wave_output.txt" | CPMD_OUTPUT="1-h2-wave_output.txt" | ||
PP_PATH=<path to the location of pseudo-potentials> | PP_PATH=<path to the location of pseudo-potentials> | ||
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srun cpmd.x ${CPMD_INPUT} ${PP_PATH} > ${CPMD_OUTPUT} | srun cpmd.x ${CPMD_INPUT} ${PP_PATH} > ${CPMD_OUTPUT} | ||
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echo "Program finished with exit code $? at: `date`" | echo "Program finished with exit code $? at: `date`" | ||
}} | }} | ||
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</tabs> | </tabs> | ||
=Related limks = | =Related limks = <!--T:45--> | ||
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* CPMD [https://www.cpmd.org/wordpress/ home page]. | * CPMD [https://www.cpmd.org/wordpress/ home page]. | ||
* CPMD [https://www.cpmd.org/wordpress/index.php/documentation/ manual]. | * CPMD [https://www.cpmd.org/wordpress/index.php/documentation/ manual]. | ||