How To Install cp2k on Fedora 36

In this tutorial we learn how to install cp2k in Fedora 36. cp2k is Ab Initio Molecular Dynamics

Introduction

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

What is cp2k

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 non-MPI single process and multi-threaded versions.

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

Install cp2k 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 using dnf by running the following command:

sudo dnf -y install cp2k

Install cp2k 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 using yum by running the following command:

sudo yum -y install cp2k

How To Uninstall cp2k on Fedora 36

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

sudo dnf remove cp2k

cp2k Package Contents on Fedora 36

/usr/bin/cp2k.sopt
/usr/bin/cp2k.ssmp
/usr/bin/cp2k_shell.ssmp
/usr/lib/.build-id
/usr/lib/.build-id/0a
/usr/lib/.build-id/0a/85fd558f7716a4abe7977ff20546eb33290106
/usr/lib/.build-id/12
/usr/lib/.build-id/12/4fa62702353500704cd878bba483366525835e
/usr/lib/.build-id/17
/usr/lib/.build-id/17/0fc2367cbaa9b6154a07011762d53f9708e80d
/usr/lib/.build-id/1f
/usr/lib/.build-id/1f/5d6f395bf1057cc3fbbfed8b544e9ddcc0691d
/usr/lib/.build-id/22
/usr/lib/.build-id/22/84769791817fcf6db205f852a55298ccf6dd27
/usr/lib/.build-id/23
/usr/lib/.build-id/23/91bf23a2cede4a1e26f093598d6b951e507e2d
/usr/lib/.build-id/2c
/usr/lib/.build-id/2c/ce2ef213acb07b7e0b06d3f798744c5998f061
/usr/lib/.build-id/2f
/usr/lib/.build-id/2f/da808f201ae21de2ed943c29c13e63b8bb681c
/usr/lib/.build-id/36
/usr/lib/.build-id/36/2800c1c6fb34494999b48e1f33fa6ddad4a5ec
/usr/lib/.build-id/38
/usr/lib/.build-id/38/08606aafe12b0291461268ff0351b25fc25bcd
/usr/lib/.build-id/41
/usr/lib/.build-id/41/8ff053696ff586847c58f20f7ac5c0c637ff7c
/usr/lib/.build-id/45
/usr/lib/.build-id/45/54114c314bd09230f9336bb4c93e428c344187
/usr/lib/.build-id/48
/usr/lib/.build-id/48/efffb2c9beb1d68c59494b842e240124444e4e
/usr/lib/.build-id/56
/usr/lib/.build-id/56/6806baa4faae6671d9db2fd4d9994ac1014e59
/usr/lib/.build-id/6b
/usr/lib/.build-id/6b/8cffcbf7cd51a38b860eb9231c25a737797e56
/usr/lib/.build-id/72
/usr/lib/.build-id/72/568c6ae18d25e9d6c2fd230c212a4b5662d4a6
/usr/lib/.build-id/79
/usr/lib/.build-id/79/1d31ff94617a9a771e42ed5f180db78271c0c4
/usr/lib/.build-id/79/30351d8d0866cf6b20626dc1b6a8538d45a614
/usr/lib/.build-id/7a
/usr/lib/.build-id/7a/ce411def60850dc71248eab32d8d548a569a96
/usr/lib/.build-id/87
/usr/lib/.build-id/87/64b8de4ad6dc391f02eb14e5c33e4024727577
/usr/lib/.build-id/98
/usr/lib/.build-id/98/cba8a0266fa1188121978df0e3fde7614af32c
/usr/lib/.build-id/a0
/usr/lib/.build-id/a0/055be6091ea5d5272da63496895da96c496d9e
/usr/lib/.build-id/a5
/usr/lib/.build-id/a5/aabfd84bd0df4278a7a739415d2f1279cc5ce1
/usr/lib/.build-id/a9
/usr/lib/.build-id/a9/e0eac35685ba7bf275f985fc2561bc80582298
/usr/lib/.build-id/aa
/usr/lib/.build-id/aa/e3a8d60432ae4ecb6baa9c633a01c5699ef7f2
/usr/lib/.build-id/b6
/usr/lib/.build-id/b6/840af3142015e35da0ede760f076415ca160d4
/usr/lib/.build-id/b7
/usr/lib/.build-id/b7/d39f6f5f60cb776a6efb3c9769a31d4ded5e72
/usr/lib/.build-id/bf
/usr/lib/.build-id/bf/8f5dd13519641721eefc238953897a0c03e3f6
/usr/lib/.build-id/e7
/usr/lib/.build-id/e7/be53a8f7093e30905a6b0cd7d47991c684450e
/usr/lib/.build-id/f2
/usr/lib/.build-id/f2/916b632434463cf1861ea8e6884168a02b5ee5
/usr/lib/.build-id/f4
/usr/lib/.build-id/f4/72f96b789387e914101eb691b8a079213e1552
/usr/lib/.build-id/f9
/usr/lib/.build-id/f9/10dbd9a5f46cfe554ca156ca5d52eb4e1d2c5e
/usr/lib/.build-id/fc
/usr/lib/.build-id/fc/45bd719852bc2ebdbead73c8ffcf745a630106
/usr/lib/.build-id/fe
/usr/lib/.build-id/fe/80f779af8c59da73b641ce175f6d7d5a0c2e9c
/usr/lib64/cp2k
/usr/lib64/cp2k/libcp2kao.so
/usr/lib64/cp2k/libcp2kbase.so
/usr/lib64/cp2k/libcp2kcommon.so
/usr/lib64/cp2k/libcp2kemd.so
/usr/lib64/cp2k/libcp2keri_mme.so
/usr/lib64/cp2k/libcp2kfft.so
/usr/lib64/cp2k/libcp2kfm.so
/usr/lib64/cp2k/libcp2kfpga.so
/usr/lib64/cp2k/libcp2kgrid.so
/usr/lib64/cp2k/libcp2kgridcommon.so
/usr/lib64/cp2k/libcp2kgridcpu.so
/usr/lib64/cp2k/libcp2kgridref.so
/usr/lib64/cp2k/libcp2khfxbase.so
/usr/lib64/cp2k/libcp2kinput.so
/usr/lib64/cp2k/libcp2kmain.so
/usr/lib64/cp2k/libcp2kmc.so
/usr/lib64/cp2k/libcp2kmetadyn_tools.so
/usr/lib64/cp2k/libcp2kminimax.so
/usr/lib64/cp2k/libcp2kmotion.so
/usr/lib64/cp2k/libcp2kmpiwrap.so
/usr/lib64/cp2k/libcp2koffload.so
/usr/lib64/cp2k/libcp2kpw.so
/usr/lib64/cp2k/libcp2kpw_env.so
/usr/lib64/cp2k/libcp2kshg_int.so
/usr/lib64/cp2k/libcp2kstart.so
/usr/lib64/cp2k/libcp2ksubsys.so
/usr/lib64/cp2k/libcp2kswarm.so
/usr/lib64/cp2k/libcp2kthermostat.so
/usr/lib64/cp2k/libcp2ktmc.so
/usr/lib64/cp2k/libcp2kxc.so
/usr/lib64/cp2k/libdbcsr.so
/usr/lib64/cp2k/libdbcsrarnoldi.so
/usr/lib64/cp2k/libdbcsrx.so

References

Summary

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