How To Install cp2k-openmpi on Fedora 36
Introduction
In this tutorial we learn how to install cp2k-openmpi on Fedora 36.
What is cp2k-openmpi
CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. CP2K does not implement Car-Parinello Molecular Dynamics (CPMD). This package contains the parallel single- and multi-threaded versions using OpenMPI.
We can use yum or dnf to install cp2k-openmpi on Fedora 36. In this tutorial we discuss both methods but you only need to choose one of method to install cp2k-openmpi.
Install cp2k-openmpi on Fedora 36 Using dnf
Update yum database with dnf using the following command.
sudo dnf makecache --refresh
After updating yum database, We can install cp2k-openmpi using dnf by running the following command:
sudo dnf -y install cp2k-openmpi
Install cp2k-openmpi on Fedora 36 Using yum
Update yum database with yum using the following command.
sudo yum makecache --refresh
After updating yum database, We can install cp2k-openmpi using yum by running the following command:
sudo yum -y install cp2k-openmpi
How To Uninstall cp2k-openmpi on Fedora 36
To uninstall only the cp2k-openmpi package we can use the following command:
sudo dnf remove cp2k-openmpi
cp2k-openmpi Package Contents on Fedora 36
/usr/lib/.build-id
/usr/lib/.build-id/04
/usr/lib/.build-id/04/52f0c57beaed6a219202f40393e0316f5c0de7
/usr/lib/.build-id/0f
/usr/lib/.build-id/0f/75bff81eed7a2b2009daafc2364f6cd7070c64
/usr/lib/.build-id/16
/usr/lib/.build-id/16/7be37503f04dd89b54a39910a44800a7a3cb80
/usr/lib/.build-id/2a
/usr/lib/.build-id/2a/503f0b1f571fe32d7000d2729aecc9dc8205da
/usr/lib/.build-id/37
/usr/lib/.build-id/37/314963e45997c6c38c54c1372ef7a54eb16d22
/usr/lib/.build-id/41/967893ff11835437bcbe2218068dc6791958e3
/usr/lib/.build-id/46
/usr/lib/.build-id/46/a0c859f23094b2a8468aa701382f135edb0920
/usr/lib/.build-id/4f
/usr/lib/.build-id/4f/fc832b28692ffceeb8aa3be8755e00396a1629
/usr/lib/.build-id/52
/usr/lib/.build-id/52/cc10dcd57232718414aeafabe5d7516973b126
/usr/lib/.build-id/53
/usr/lib/.build-id/53/8d28aaa122d368015a10e34e8c59a2ade91bab
/usr/lib/.build-id/58
/usr/lib/.build-id/58/b25a1fdd90ecf6b36a1fce32679d2d1341e333
/usr/lib/.build-id/59
/usr/lib/.build-id/59/120e981ea5c595b5c848d71698fd531842d8ff
/usr/lib/.build-id/61
/usr/lib/.build-id/61/b16f3d30d57bdfadc46815b22c05abf8c89fa2
/usr/lib/.build-id/63
/usr/lib/.build-id/63/b624fa29faf35af3ead9bc37c3802c4d0f802f
/usr/lib/.build-id/6b/e2076e873bdbc2937ed8a6891e61c788deff9d
/usr/lib/.build-id/6d
/usr/lib/.build-id/6d/6edd493d984ca01f3e16d3a8e5e2948b6f6a70
/usr/lib/.build-id/77
/usr/lib/.build-id/77/efe9bfb44f477f7a7bc0724d02350796b629e0
/usr/lib/.build-id/79/9986c6739a630e71743f89541276a059b6b660
/usr/lib/.build-id/90
/usr/lib/.build-id/90/d1e228cde08800947e0e9cbd8142e98c21f9ca
/usr/lib/.build-id/a0/9ded53d749388c2c90f3187da432db9451c811
/usr/lib/.build-id/b0
/usr/lib/.build-id/b0/d01fa5d030d03afb1dfd052966831b0660af09
/usr/lib/.build-id/b0/e5fa8e0ff6d6aca1be0f0466e09a6b74cd6319
/usr/lib/.build-id/b9
/usr/lib/.build-id/b9/bde3b958d24c5cf26b188c5d2ccb7bdd64e999
/usr/lib/.build-id/bd
/usr/lib/.build-id/bd/866ff7601fbd3ab3401aa9f3e9f60800f2c64d
/usr/lib/.build-id/d0
/usr/lib/.build-id/d0/c824e022cd3de2d0c21d773869e5e486274ab8
/usr/lib/.build-id/d7
/usr/lib/.build-id/d7/a4d8dd921f87cbb602dbc699e3d8294455cd52
/usr/lib/.build-id/da
/usr/lib/.build-id/da/ee156f1316f7b7d905d4367ac727ca7ae02077
/usr/lib/.build-id/db
/usr/lib/.build-id/db/fc2d0a4063b8a17ac71f1eeda2e53a3eeefc82
/usr/lib/.build-id/dc
/usr/lib/.build-id/dc/903e1dc65a5b1b094d688a190dd49924ae688c
/usr/lib/.build-id/e6
/usr/lib/.build-id/e6/9b41d54ef66e17de7d54a75a19167f541c653c
/usr/lib/.build-id/e8
/usr/lib/.build-id/e8/50925cc013061c069b1fd2927bccf4c3e85427
/usr/lib/.build-id/ed
/usr/lib/.build-id/ed/6e1eacbcc2dc25237ad5e9da33bba9be7334ef
/usr/lib/.build-id/f8
/usr/lib/.build-id/f8/af49bbc20e73a44a0a95d9298f5f90d224bf1f
/usr/lib/.build-id/fb
/usr/lib/.build-id/fb/3f482108bd401cf4cadf706163683676a5a42d
/usr/lib64/openmpi/bin/cp2k.popt_openmpi
/usr/lib64/openmpi/bin/cp2k.psmp_openmpi
/usr/lib64/openmpi/bin/cp2k_shell.psmp_openmpi
/usr/lib64/openmpi/lib/cp2k
/usr/lib64/openmpi/lib/cp2k/libcp2kao.so
/usr/lib64/openmpi/lib/cp2k/libcp2kbase.so
/usr/lib64/openmpi/lib/cp2k/libcp2kcommon.so
/usr/lib64/openmpi/lib/cp2k/libcp2kemd.so
/usr/lib64/openmpi/lib/cp2k/libcp2keri_mme.so
/usr/lib64/openmpi/lib/cp2k/libcp2kfft.so
/usr/lib64/openmpi/lib/cp2k/libcp2kfm.so
/usr/lib64/openmpi/lib/cp2k/libcp2kfpga.so
/usr/lib64/openmpi/lib/cp2k/libcp2kgrid.so
/usr/lib64/openmpi/lib/cp2k/libcp2kgridcommon.so
/usr/lib64/openmpi/lib/cp2k/libcp2kgridcpu.so
/usr/lib64/openmpi/lib/cp2k/libcp2kgridref.so
/usr/lib64/openmpi/lib/cp2k/libcp2khfxbase.so
/usr/lib64/openmpi/lib/cp2k/libcp2kinput.so
/usr/lib64/openmpi/lib/cp2k/libcp2kmain.so
/usr/lib64/openmpi/lib/cp2k/libcp2kmc.so
/usr/lib64/openmpi/lib/cp2k/libcp2kmetadyn_tools.so
/usr/lib64/openmpi/lib/cp2k/libcp2kminimax.so
/usr/lib64/openmpi/lib/cp2k/libcp2kmotion.so
/usr/lib64/openmpi/lib/cp2k/libcp2kmpiwrap.so
/usr/lib64/openmpi/lib/cp2k/libcp2koffload.so
/usr/lib64/openmpi/lib/cp2k/libcp2kpw.so
/usr/lib64/openmpi/lib/cp2k/libcp2kpw_env.so
/usr/lib64/openmpi/lib/cp2k/libcp2kshg_int.so
/usr/lib64/openmpi/lib/cp2k/libcp2kstart.so
/usr/lib64/openmpi/lib/cp2k/libcp2ksubsys.so
/usr/lib64/openmpi/lib/cp2k/libcp2kswarm.so
/usr/lib64/openmpi/lib/cp2k/libcp2kthermostat.so
/usr/lib64/openmpi/lib/cp2k/libcp2ktmc.so
/usr/lib64/openmpi/lib/cp2k/libcp2kxc.so
/usr/lib64/openmpi/lib/cp2k/libdbcsr.so
/usr/lib64/openmpi/lib/cp2k/libdbcsrarnoldi.so
/usr/lib64/openmpi/lib/cp2k/libdbcsrx.so
References
Summary
In this tutorial we learn how to install cp2k-openmpi on Fedora 36 using yum and [dnf]((/fedora/36/dnf/).