The Vienna Ab initio Simulation Package (VASP)<\/a> is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. <\/p>\n Version 5.4.4 & 6.1.2 are installed on the CSF4 and compiled with the Intel 2020.02 compiler.<\/p>\n We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings.<\/p>\n Load the following modulefiles:<\/p>\n Please do not run VASP on the login node. Jobs should be submitted to the compute nodes via batch. Only parallel jobs are supported.<\/p>\n VASP 5.4.4 has three components accessed by different executable names given below. On CSF4 all<\/em> of the above versions (standard, VASPsol<\/a> and VTST Tools<\/a>) provide the same executable names and all should be run as parallel applications using You will need to consult the VASP manual<\/a> and decide which one is most appropriate to your work and if necessary change the executable name used in the examples below in your job script.<\/p>\n Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR). <\/p>\n Create a batch submission script, for example:<\/p>\n Submit the jobscript using: <\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR). <\/p>\n Create a batch submission script, for example:<\/p>\n Submit the jobscript using: <\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n The path to these is as follows:<\/p>\n None.<\/p>\n","protected":false},"excerpt":{"rendered":" Overview 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. Version 5.4.4 & 6.1.2 are installed on the CSF4 and compiled with the Intel 2020.02 compiler. Restrictions on use Only users from a Research Group that have purchased a license for VASP may use the software. You may only use the versions for which you have a.. Read more »<\/a><\/p>\n","protected":false},"author":4,"featured_media":0,"parent":49,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-503","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/503","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/comments?post=503"}],"version-history":[{"count":13,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/503\/revisions"}],"predecessor-version":[{"id":859,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/503\/revisions\/859"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/49"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/media?parent=503"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}Restrictions on use<\/h2>\n
\n
vasp53<\/code> unix group.<\/li>\nSet up procedure<\/h2>\n
\r\nmodule load vasp\/6.1.2-iomkl-2020.02\r\nmodule load vasp\/6.1.2-vtst-iomkl-2020.02 # VTSTtools version\r\n\r\nmodule load vasp\/5.4.4-iomkl-2020.02\r\nmodule load vasp\/5.4.4-vaspsol-iomkl-2020.02 # VASPsol version\r\nmodule load vasp\/5.4.4-vtst-iomkl-2020.02 # VTSTtools version\r\n<\/pre>\n
Running the application<\/h2>\n
A note about executable names and additonal ‘plugins’<\/h3>\n
mpirun<\/code> (see jobscript examples below). The choice of modulefile above determines whether you using the standard, VASPsol or VTSTtools version.<\/p>\n\r\nvasp_std # multi k-point verison of vasp\r\nvasp_gam # gamma point only version\r\nvasp_ncl # non-co-linear magnetism version\r\n<\/pre>\n
Parallel batch job submission – 2 to 40 cores – single compute node<\/h3>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p multicore # (or --partition=multicore)\r\n#SBATCH -n 16 # (or --ntasks=16) Number of cores 2--40\r\n\r\n# Load the version\/flavour you require in a clean environment\r\nmodule purge\r\nmodule load vasp\/5.4.4-iomkl-2020.02\r\n\r\n# mpirun knows how many cores to use\r\nmpirun vasp_std\r\n #\r\n # Use the correct executable for your calculations\r\n # (see above). For example, if doing non-colinear \r\n # calculations, use the vasp_ncl executable.\r\n<\/pre>\n
sbatch scriptname<\/em><\/pre>\n
Parallel batch job submission – 80 or more cores in multiple of 40 – multiple compute nodes<\/h3>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p multinode # (or --partition=multinode)\r\n#SBATCH -n 80 # (or --ntasks=80) Number of cores 80 or more in multiples of 40\r\n\r\n# Load the version\/flavour you require in a clean environment\r\nmodule purge\r\nmodule load vasp\/5.4.4-iomkl-2020.02\r\n\r\n# mpirun knows how many cores to use\r\nmpirun vasp_std\r\n #\r\n # Use the correct executable for your calculations\r\n # (see above). For example, if doing non-colinear \r\n # calculations, use the vasp_ncl executable.\r\n<\/pre>\n
sbatch scriptname<\/em><\/pre>\n
Pseudopotentials<\/h2>\n
\r\n$EBROOTVASP\/pseudopotentials\r\n<\/pre>\n
Further info<\/h2>\n
\n
Updates<\/h2>\n