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CP2K: Difference between revisions
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'''CP2K''' is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. | '''CP2K''' is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. | ||
== Versions == | == Versions == <!--T:19--> | ||
<!--T:20--> | |||
The latest version installed is CP2K 8.2. You can load the module compiled with GCC using | The latest version installed is CP2K 8.2. You can load the module compiled with GCC using | ||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 cp2k/8.2 | <!--T:21--> | ||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 cp2k/8.2 | |||
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You can also choose to use the version compiled with the Intel compiler if you prefer, but it seems less stable, as it sometimes crashes for unknown reasons. | You can also choose to use the version compiled with the Intel compiler if you prefer, but it seems less stable, as it sometimes crashes for unknown reasons. | ||
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 cp2k/8.2 | <!--T:23--> | ||
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 cp2k/8.2 | |||
== Example job == <!--T:2--> | == Example job == <!--T:2--> | ||