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CPMD: Difference between revisions
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[https://www.cpmd.org/wordpress/ CPMD] is a plane wave/ | [https://www.cpmd.org/wordpress/ CPMD] is a plane wave/pseudo-potential DFT code for ab initio molecular dynamics simulations. | ||
= License limitations = <!--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 | 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 the CPMD license terms. Afterwards, we will get in touch with the CPMD admins to confirm your registration, and you will be granted access to the CPMD software. | ||
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Below are instructions on how to build CPMD 4.3 under your account on | Below are instructions on how to build CPMD 4.3 under your account on the cluster of your choice: | ||
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The <code>--rebuild</code> option forces EasyBuild to ignore CPMD 4.3 installed in a central location and proceed instead with the installation | The <code>--rebuild</code> option forces EasyBuild to ignore CPMD 4.3 installed in a central location and proceed instead with the installation in your home directory. | ||
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Now, when you type <code>module load cpmd</code>, the software installed | Now, when you type <code>module load cpmd</code>, the software installed in your home directory will get picked up. | ||
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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- | To run a job, you will need to set an input file and access to the [https://www.cpmd.org/wordpress/index.php/documentation/pseudo-potentials/ pseudo-potentials] available for download from the CPMD website after authentication (only for registered users). | ||
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It is also possible to put the pseudo | It is also possible to put the pseudo-potentials in another directory and run the code as follows: | ||
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