How To Install cp2k-mpich on Fedora 36

In this tutorial we learn how to install cp2k-mpich in Fedora 36. cp2k-mpich is Molecular simulations software - mpich version

Introduction

In this tutorial we learn how to install cp2k-mpich on Fedora 36.

What is cp2k-mpich

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 mpich.

We can use yum or dnf to install cp2k-mpich on Fedora 36. In this tutorial we discuss both methods but you only need to choose one of method to install cp2k-mpich.

Install cp2k-mpich 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-mpich using dnf by running the following command:

sudo dnf -y install cp2k-mpich

Install cp2k-mpich 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-mpich using yum by running the following command:

sudo yum -y install cp2k-mpich

How To Uninstall cp2k-mpich on Fedora 36

To uninstall only the cp2k-mpich package we can use the following command:

sudo dnf remove cp2k-mpich

cp2k-mpich Package Contents on Fedora 36

/usr/lib/.build-id
/usr/lib/.build-id/04/46c817021fd83226633ecf95c8db11eb269e06
/usr/lib/.build-id/04/dd83878dad29068a83d25fc060c3e80214fdc4
/usr/lib/.build-id/11
/usr/lib/.build-id/11/14e31a72d5bf5482913514716eba14be2b6f67
/usr/lib/.build-id/25
/usr/lib/.build-id/25/d0f9383f1454e5c1b399adf43ad45fd0a5dbac
/usr/lib/.build-id/26
/usr/lib/.build-id/26/676585b2026af761ef7b64578727eea8134ac4
/usr/lib/.build-id/2e
/usr/lib/.build-id/2e/6542e88fef3e6cfbbb1ca1617d6f3e2f242d5a
/usr/lib/.build-id/31
/usr/lib/.build-id/31/6dbb3a7cfc599328ab885976dfea2c079e1807
/usr/lib/.build-id/33
/usr/lib/.build-id/33/e0e1463862aeca74566b368f690e47d00b396a
/usr/lib/.build-id/49
/usr/lib/.build-id/49/0e5498726b3e96a5d9348807c673f74ca327f7
/usr/lib/.build-id/4e
/usr/lib/.build-id/4e/9ca0dbe9b9e273905b4356fa27ec8f05bc6366
/usr/lib/.build-id/52/b28822fe9857a7c893e0245a8f58cf00287d9b
/usr/lib/.build-id/54
/usr/lib/.build-id/54/f438613468e17e9057fadff10b5116fcd28a19
/usr/lib/.build-id/5d
/usr/lib/.build-id/5d/f72b073eb6b35813ce8a92f1216863306c6015
/usr/lib/.build-id/5f
/usr/lib/.build-id/5f/6740ddd126dd0a46f75f746f218126ebdf8d56
/usr/lib/.build-id/60
/usr/lib/.build-id/60/d931bbc9c45f53526d162347965d536c7b85f6
/usr/lib/.build-id/70
/usr/lib/.build-id/70/a0d865f2bcbb7784d1ff70d501bbc9fab0347b
/usr/lib/.build-id/72/8b361971dba3986c2e59287c11cb558e109639
/usr/lib/.build-id/81
/usr/lib/.build-id/81/b4b2b04f9cdfdee0cefc40831762b78b061c77
/usr/lib/.build-id/8c
/usr/lib/.build-id/8c/af6ab77e0d7c1bbde18cc0d37e80d835d24131
/usr/lib/.build-id/8d
/usr/lib/.build-id/8d/1d9ec8d4e5ec7e0bcbb68a756a3c1bcc29f614
/usr/lib/.build-id/9c
/usr/lib/.build-id/9c/0107f804460f18ab3d90b5426080a00a4cce41
/usr/lib/.build-id/9f
/usr/lib/.build-id/9f/c8f71be6ca7d10a3460efc5d2244100c06b6bb
/usr/lib/.build-id/a4
/usr/lib/.build-id/a4/2181acb229a055c752217591e5d06d04b35779
/usr/lib/.build-id/a4/c1071b60f18aad28c107ecbeebac03ee86c298
/usr/lib/.build-id/ac
/usr/lib/.build-id/ac/ad3db41d9a2e2cb299a6fa84566d4dbd45b946
/usr/lib/.build-id/c6
/usr/lib/.build-id/c6/2714cadd7a96d4526b5f446dd0b623ba23cadd
/usr/lib/.build-id/c7
/usr/lib/.build-id/c7/ddbcb830e6f8f65cb21f516daf02b43588ff34
/usr/lib/.build-id/ca
/usr/lib/.build-id/ca/5c3ed34cd868c44f9b6ec17f45bad42871426d
/usr/lib/.build-id/ca/8cf46a0ac7571fa6bdfe7e7451a3fa1f61a2f4
/usr/lib/.build-id/cc
/usr/lib/.build-id/cc/6ac1ad83b302fcd5647ff9b0957b38d37a6e99
/usr/lib/.build-id/d1
/usr/lib/.build-id/d1/9d98a88492c4b931e42629768ccd7eeec3535f
/usr/lib/.build-id/d3
/usr/lib/.build-id/d3/0135fdac45b592a1853df9399bc887766ba3a5
/usr/lib/.build-id/db/0a5a7bb4e54dfe87d55c70a5f4ade3f501a892
/usr/lib/.build-id/f2/aedd311259443ae9f46154c4ce454b0f644bbd
/usr/lib64/mpich/bin/cp2k.popt_mpich
/usr/lib64/mpich/bin/cp2k.psmp_mpich
/usr/lib64/mpich/bin/cp2k_shell.psmp_mpich
/usr/lib64/mpich/lib/cp2k
/usr/lib64/mpich/lib/cp2k/libcp2kao.so
/usr/lib64/mpich/lib/cp2k/libcp2kbase.so
/usr/lib64/mpich/lib/cp2k/libcp2kcommon.so
/usr/lib64/mpich/lib/cp2k/libcp2kemd.so
/usr/lib64/mpich/lib/cp2k/libcp2keri_mme.so
/usr/lib64/mpich/lib/cp2k/libcp2kfft.so
/usr/lib64/mpich/lib/cp2k/libcp2kfm.so
/usr/lib64/mpich/lib/cp2k/libcp2kfpga.so
/usr/lib64/mpich/lib/cp2k/libcp2kgrid.so
/usr/lib64/mpich/lib/cp2k/libcp2kgridcommon.so
/usr/lib64/mpich/lib/cp2k/libcp2kgridcpu.so
/usr/lib64/mpich/lib/cp2k/libcp2kgridref.so
/usr/lib64/mpich/lib/cp2k/libcp2khfxbase.so
/usr/lib64/mpich/lib/cp2k/libcp2kinput.so
/usr/lib64/mpich/lib/cp2k/libcp2kmain.so
/usr/lib64/mpich/lib/cp2k/libcp2kmc.so
/usr/lib64/mpich/lib/cp2k/libcp2kmetadyn_tools.so
/usr/lib64/mpich/lib/cp2k/libcp2kminimax.so
/usr/lib64/mpich/lib/cp2k/libcp2kmotion.so
/usr/lib64/mpich/lib/cp2k/libcp2kmpiwrap.so
/usr/lib64/mpich/lib/cp2k/libcp2koffload.so
/usr/lib64/mpich/lib/cp2k/libcp2kpw.so
/usr/lib64/mpich/lib/cp2k/libcp2kpw_env.so
/usr/lib64/mpich/lib/cp2k/libcp2kshg_int.so
/usr/lib64/mpich/lib/cp2k/libcp2kstart.so
/usr/lib64/mpich/lib/cp2k/libcp2ksubsys.so
/usr/lib64/mpich/lib/cp2k/libcp2kswarm.so
/usr/lib64/mpich/lib/cp2k/libcp2kthermostat.so
/usr/lib64/mpich/lib/cp2k/libcp2ktmc.so
/usr/lib64/mpich/lib/cp2k/libcp2kxc.so
/usr/lib64/mpich/lib/cp2k/libdbcsr.so
/usr/lib64/mpich/lib/cp2k/libdbcsrarnoldi.so
/usr/lib64/mpich/lib/cp2k/libdbcsrx.so

References

Summary

In this tutorial we learn how to install cp2k-mpich on Fedora 36 using yum and [dnf]((/fedora/36/dnf/).