VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 12
- Joined: Thu Aug 31, 2023 8:47 am
VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
I have extracted the vasp.6.4.2 and other potential files to ~/downloads/VASP/src/vasp.6.4.2 and ~/downloads/VASP/pot . But then to proceed with the compilation we need to create makefile that i am not able to create. Please share the process and codes required for installation on this system.
Also, a particular potential file is showing corrupted as i am trying to extract it. That file is attached herewith it. .
Kindly, look into it provide the required information for installation of VASP.6.4.2.
Thank you.
Also, a particular potential file is showing corrupted as i am trying to extract it. That file is attached herewith it. .
Kindly, look into it provide the required information for installation of VASP.6.4.2.
Thank you.
You do not have the required permissions to view the files attached to this post.
-
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
Dear ybatraiuac,
please take a look at the installation guide for Fedora on our wiki page.
Please check if the download finished successfully.
Also note, vdw_kernel.bindat is binary file and therefore not human readable.
You need this file to be present in the working directory if you run optPBE calculations with vasp.
please take a look at the installation guide for Fedora on our wiki page.
Please check if the download finished successfully.
Also note, vdw_kernel.bindat is binary file and therefore not human readable.
You need this file to be present in the working directory if you run optPBE calculations with vasp.
-
- Newbie
- Posts: 12
- Joined: Thu Aug 31, 2023 8:47 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
As i am trying a sample calculation for H2O molecule. I have created INCAR, POSCAR, KPOINT and POTCAR files in the folder for H2O.
I am trying to run the command [pc@fedora bin]$ mpirun -np 2 vasp_std and it is showing- bash: mpirun: command not found... . My ~/ .bashrc file is-
# .bashrc
# Source global definitions
if [ -f /etc/bashrc ]; then
. /etc/bashrc
fi
export PATH=$~/Downloads/VASP/src/vasp.6.4.2/bin:$PATH
export OMP_NUM_THREADS=1
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib
# User specific environment
if ! [[ "$PATH" =~ "$HOME/.local/bin:$HOME/bin:" ]]
then
PATH="$HOME/.local/bin:$HOME/bin:$PATH"
fi
export PATH
# Uncomment the following line if you don't like systemctl's auto-paging feature:
# export SYSTEMD_PAGER=
# User specific aliases and functions
if [ -d ~/.bashrc.d ]; then
for rc in ~/.bashrc.d/*; do
if [ -f "$rc" ]; then
. "$rc"
fi
done
fi
unset rc
What are changes or lines i have to add to run this command.
Thank you.
I am trying to run the command [pc@fedora bin]$ mpirun -np 2 vasp_std and it is showing- bash: mpirun: command not found... . My ~/ .bashrc file is-
# .bashrc
# Source global definitions
if [ -f /etc/bashrc ]; then
. /etc/bashrc
fi
export PATH=$~/Downloads/VASP/src/vasp.6.4.2/bin:$PATH
export OMP_NUM_THREADS=1
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib
# User specific environment
if ! [[ "$PATH" =~ "$HOME/.local/bin:$HOME/bin:" ]]
then
PATH="$HOME/.local/bin:$HOME/bin:$PATH"
fi
export PATH
# Uncomment the following line if you don't like systemctl's auto-paging feature:
# export SYSTEMD_PAGER=
# User specific aliases and functions
if [ -d ~/.bashrc.d ]; then
for rc in ~/.bashrc.d/*; do
if [ -f "$rc" ]; then
. "$rc"
fi
done
fi
unset rc
What are changes or lines i have to add to run this command.
Thank you.
-
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
You are setting only LD_LIBRARY_PATH which sets the linked library path.
It seems you are missing to set the PATH variable to the mpi binaries. Following line should fix this:
It seems you are missing to set the PATH variable to the mpi binaries. Following line should fix this:
Code: Select all
export PATH=/usr/lib64/openmpi/bin/:${PATH}
-
- Newbie
- Posts: 12
- Joined: Thu Aug 31, 2023 8:47 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
I am using these commands- cd ~
[pc@fedora ~]$ cd Downloads/VASP/Calculations/1_H2O/
[pc@fedora 1_H2O]$ mpirun -np 2 vasp_std
and getting this-
bash: mpirun: command not found...
I have POSCAR, INCAR, KPOINT and POTCAR file in 1H2O.
My .bashrc file is-
# .bashrc
# Source global definitions
if [ -f /etc/bashrc ]; then
. /etc/bashrc
fi
export PATH=~/Downloads/VASP/src/vasp.6.4.2/bin:$PATH
export OMP_NUM_THREADS=1
#export PATH=/usr/lib64/mpirun/bin/:${PATH}
export PATH=/usr/lib64/openmpi/bin/:${PATH}
#export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib
# User specific environment
if ! [[ "$PATH" =~ "$HOME/.local/bin:$HOME/bin:" ]]
then
PATH="$HOME/.local/bin:$HOME/bin:$PATH"
fi
export PATH
# Uncomment the following line if you don't like systemctl's auto-paging feature:
# export SYSTEMD_PAGER=
# User specific aliases and functions
if [ -d ~/.bashrc.d ]; then
for rc in ~/.bashrc.d/*; do
if [ -f "$rc" ]; then
. "$rc"
fi
done
fi
unset rc
Do i still need to add or remove any line here in .bashrc file.
[pc@fedora ~]$ cd Downloads/VASP/Calculations/1_H2O/
[pc@fedora 1_H2O]$ mpirun -np 2 vasp_std
and getting this-
bash: mpirun: command not found...
I have POSCAR, INCAR, KPOINT and POTCAR file in 1H2O.
My .bashrc file is-
# .bashrc
# Source global definitions
if [ -f /etc/bashrc ]; then
. /etc/bashrc
fi
export PATH=~/Downloads/VASP/src/vasp.6.4.2/bin:$PATH
export OMP_NUM_THREADS=1
#export PATH=/usr/lib64/mpirun/bin/:${PATH}
export PATH=/usr/lib64/openmpi/bin/:${PATH}
#export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib
# User specific environment
if ! [[ "$PATH" =~ "$HOME/.local/bin:$HOME/bin:" ]]
then
PATH="$HOME/.local/bin:$HOME/bin:$PATH"
fi
export PATH
# Uncomment the following line if you don't like systemctl's auto-paging feature:
# export SYSTEMD_PAGER=
# User specific aliases and functions
if [ -d ~/.bashrc.d ]; then
for rc in ~/.bashrc.d/*; do
if [ -f "$rc" ]; then
. "$rc"
fi
done
fi
unset rc
Do i still need to add or remove any line here in .bashrc file.
-
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
My previous post should fix exactly following problem of your stdout:
Can you make sure that mpirun is located in /usr/lib64/openmpi/bin/. If not, export the path where this command is installed on your system.
If you follow the guide on our previously mentioned wiki-page, "mpirun" should be located in this path for Fedora 36.
Code: Select all
bash: mpirun: command not found...
If you follow the guide on our previously mentioned wiki-page, "mpirun" should be located in this path for Fedora 36.
-
- Newbie
- Posts: 12
- Joined: Thu Aug 31, 2023 8:47 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
Yes, Thank you.
That problem got resolved.
Now "p4vasp" is required for visualisation of data (output). I am not able to download/install p4vasp. Can you please mention any website or provide any link from where i can download p4vasp.
Thank you.
That problem got resolved.
Now "p4vasp" is required for visualisation of data (output). I am not able to download/install p4vasp. Can you please mention any website or provide any link from where i can download p4vasp.
Thank you.
-
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
-
- Newbie
- Posts: 12
- Joined: Thu Aug 31, 2023 8:47 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
I have installed py4vasp successfully but what are the commands by which it can b used for visualisation of data.
-
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)
Here is a small tutorial that uses py4vasp.