How To Install quantum-espresso-openmpi on CentOS 8
quantum-espresso-openmpi is quantum-espresso - openmpi version
Introduction
In this tutorial we learn how to install quantum-espresso-openmpi on CentOS 8.
What is quantum-espresso-openmpi
QUANTUM ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. This package contains the openmpi version.
We can use yum or dnf to install quantum-espresso-openmpi on CentOS 8. In this tutorial we discuss both methods but you only need to choose one of method to install quantum-espresso-openmpi.
Install quantum-espresso-openmpi on CentOS 8 Using dnf
Update yum database with dnf using the following command.
sudo dnf makecache --refresh
The output should look something like this:
CentOS Linux 8 - AppStream 43 kB/s | 4.3 kB 00:00
CentOS Linux 8 - BaseOS 65 kB/s | 3.9 kB 00:00
CentOS Linux 8 - ContinuousRelease 43 kB/s | 3.0 kB 00:00
CentOS Linux 8 - Extras 23 kB/s | 1.5 kB 00:00
CentOS Linux 8 - FastTrack 40 kB/s | 3.0 kB 00:00
CentOS Linux 8 - HighAvailability 36 kB/s | 3.9 kB 00:00
CentOS Linux 8 - Plus 24 kB/s | 1.5 kB 00:00
CentOS Linux 8 - PowerTools 50 kB/s | 4.3 kB 00:00
Extra Packages for Enterprise Linux Modular 8 - x86_64 13 kB/s | 9.2 kB 00:00
Extra Packages for Enterprise Linux 8 - x86_64 24 kB/s | 8.5 kB 00:00
Metadata cache created.
After updating yum database, We can install quantum-espresso-openmpi using dnf by running the following command:
sudo dnf -y install quantum-espresso-openmpi
Install quantum-espresso-openmpi on CentOS 8 Using yum
Update yum database with yum using the following command.
sudo yum makecache --refresh
The output should look something like this:
CentOS Linux 8 - AppStream 43 kB/s | 4.3 kB 00:00
CentOS Linux 8 - BaseOS 65 kB/s | 3.9 kB 00:00
CentOS Linux 8 - ContinuousRelease 43 kB/s | 3.0 kB 00:00
CentOS Linux 8 - Extras 23 kB/s | 1.5 kB 00:00
CentOS Linux 8 - FastTrack 40 kB/s | 3.0 kB 00:00
CentOS Linux 8 - HighAvailability 36 kB/s | 3.9 kB 00:00
CentOS Linux 8 - Plus 24 kB/s | 1.5 kB 00:00
CentOS Linux 8 - PowerTools 50 kB/s | 4.3 kB 00:00
Extra Packages for Enterprise Linux Modular 8 - x86_64 13 kB/s | 9.2 kB 00:00
Extra Packages for Enterprise Linux 8 - x86_64 24 kB/s | 8.5 kB 00:00
Metadata cache created.
After updating yum database, We can install quantum-espresso-openmpi using yum by running the following command:
sudo yum -y install quantum-espresso-openmpi
How To Uninstall quantum-espresso-openmpi on CentOS 8
To uninstall only the quantum-espresso-openmpi package we can use the following command:
sudo dnf remove quantum-espresso-openmpi
quantum-espresso-openmpi Package Contents on CentOS 8
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/usr/lib64/openmpi/bin/cpmd2upf.x_openmpi
/usr/lib64/openmpi/bin/cppp.x_openmpi
/usr/lib64/openmpi/bin/dist.x_openmpi
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/usr/lib64/openmpi/bin/dynmat.x_openmpi
/usr/lib64/openmpi/bin/epa.x_openmpi
/usr/lib64/openmpi/bin/epsilon.x_openmpi
/usr/lib64/openmpi/bin/ev.x_openmpi
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/usr/lib64/openmpi/bin/fpmd2upf.x_openmpi
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/usr/lib64/openmpi/bin/gww.x_openmpi
/usr/lib64/openmpi/bin/gww_fit.x_openmpi
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/usr/lib64/openmpi/bin/initial_state.x_openmpi
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/usr/lib64/openmpi/bin/oldcp2upf.x_openmpi
/usr/lib64/openmpi/bin/open_grid.x_openmpi
/usr/lib64/openmpi/bin/path_interpolation.x_openmpi
/usr/lib64/openmpi/bin/ph.x_openmpi
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/usr/lib64/openmpi/bin/pw.x_openmpi
/usr/lib64/openmpi/bin/pw2bgw.x_openmpi
/usr/lib64/openmpi/bin/pw2critic.x_openmpi
/usr/lib64/openmpi/bin/pw2gw.x_openmpi
/usr/lib64/openmpi/bin/pw2wannier90.x_openmpi
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/usr/lib64/openmpi/bin/pwcond.x_openmpi
/usr/lib64/openmpi/bin/pwi2xsf.x_openmpi
/usr/lib64/openmpi/bin/q2qstar.x_openmpi
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/usr/lib64/openmpi/bin/q2trans.x_openmpi
/usr/lib64/openmpi/bin/q2trans_fd.x_openmpi
/usr/lib64/openmpi/bin/read_upf_tofile.x_openmpi
/usr/lib64/openmpi/bin/rrkj2upf.x_openmpi
/usr/lib64/openmpi/bin/simple.x_openmpi
/usr/lib64/openmpi/bin/simple_bse.x_openmpi
/usr/lib64/openmpi/bin/simple_ip.x_openmpi
/usr/lib64/openmpi/bin/spectra_correction.x_openmpi
/usr/lib64/openmpi/bin/sumpdos.x_openmpi
/usr/lib64/openmpi/bin/turbo_davidson.x_openmpi
/usr/lib64/openmpi/bin/turbo_eels.x_openmpi
/usr/lib64/openmpi/bin/turbo_lanczos.x_openmpi
/usr/lib64/openmpi/bin/turbo_spectrum.x_openmpi
/usr/lib64/openmpi/bin/upf2casino.x_openmpi
/usr/lib64/openmpi/bin/uspp2upf.x_openmpi
/usr/lib64/openmpi/bin/vdb2upf.x_openmpi
/usr/lib64/openmpi/bin/virtual_v2.x_openmpi
/usr/lib64/openmpi/bin/wannier_ham.x_openmpi
/usr/lib64/openmpi/bin/wannier_plot.x_openmpi
/usr/lib64/openmpi/bin/wfck2r.x_openmpi
/usr/lib64/openmpi/bin/wfdd.x_openmpi
/usr/lib64/openmpi/bin/xspectra.x_openmpi
/usr/share/licenses/quantum-espresso-openmpi
/usr/share/licenses/quantum-espresso-openmpi/License
References
Summary
In this tutorial we learn how to install quantum-espresso-openmpi on CentOS 8 using yum and dnf.