VASP.6.4.2 Installation on Fedora 36 with intel CORE i7 (8th Gen)

[ybatraiuac@gmail.com]

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.

vdw_kernel.bindat.big_endian_2.gz

.

Kindly, look into it provide the required information for installation of VASP.6.4.2.

Thank you.

[merzuk.kaltak]

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.

[ybatraiuac@gmail.com]

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.

[merzuk.kaltak]

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:

Code: Select all

export PATH=/usr/lib64/openmpi/bin/:${PATH}

[ybatraiuac@gmail.com]

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.

[merzuk.kaltak]

My previous post should fix exactly following problem of your stdout:

Code: Select all

bash: mpirun: command not found...

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.

[ybatraiuac@gmail.com]

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.

[merzuk.kaltak]

The development of p4vasp is discontinued.
We strongly suggest switching to py4vasp which is actively developed by our colleagues.

[ybatraiuac@gmail.com]

I have installed py4vasp successfully but what are the commands by which it can b used for visualisation of data.

[merzuk.kaltak]

Here is a small tutorial that uses py4vasp.