Build your own VASP 5

For VASP 5.X.X version, VASP provide several templates of makefile.include in the /arch folder, which contain information such as precompiler options, compiler options, and how to link libraries. You can pick up one based on your system and preferred features. Here we provide some examples about how to install the vasp.5.4.4.pl2.tgz version on Negishi with different module environments.

Link to section 'Step 1: Download' of 'Build your own VASP 5' Step 1: Download

As a license holder, you can download the source code of VASP from the VASP Portal, we will not check your license in this case.

Copy the VASP resource file vasp.5.4.4.pl2.tgz to the desired location, and unzip the file tar zxvf vasp.5.4.4.pl2.tgz to obtain the folder /path/to/vasp-build-folder/vasp.5.4.4.pl2and reveal its content.

Link to section 'Step 2: Prepare makefile.include' of 'Build your own VASP 5' Step 2: Prepare makefile.include

We recommend to use GNU compilers parallelized using OpenMPI, combined with MKL for VASP compilation on Negishi.

We are using MKL library, which include BLAS, LAPACK, ScaLAPACK, and FFTW as suggested at VASP wiki, and we can modify makefile.include.linux_gnu from /arch folder:

$ cd /path/to/vasp-build-folder/vasp.5.4.4.pl2
cp arch/makefile.include.linux_gnu makefile.include

Here are the suggested changes for makefile.include, replace the lines between DEBUG=-O0 and OBJECTS= fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o with

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
LLIBS     += -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lgomp -lpthread -lm -ldl
INCS       = -I$(MKLROOT)/include/fftw
FFLAGS     += -march=znver3

# For gcc-10 and higher (comment out for older versions)
FFLAGS     += -fallow-argument-mismatch

Remove all the GPU stuff at the end of makefile.include file

Load the required modules:

module --force purge 
module load gcc/12.2.0 openmpi/4.1.4
module load intel-mkl/2019.9.304

Link to section 'Step 3: Make' of 'Build your own VASP 5' Step 3: Make

Build VASP with command make all to install all three executables vasp_std, vasp_gam, and vasp_ncl or use make std to install only the vasp_std executable. Use make veryclean to remove the build folder if you would like to start over the installation process.

Link to section 'Step 4: Test' of 'Build your own VASP 5' Step 4: Test

You can open an Interactive session to test the installed VASP with GNU/openMPI compilation, you may bring your own VASP test files:

$ cd /path/to/vasp-test-folder/
module --force purge 
module load gcc/12.2.0 openmpi/4.1.4 intel-mkl/2019.9.304
module list
mpirun /path/to/vasp-build-folder/vasp.5.4.4.pl2/bin/vasp_std

Link to section 'Step 5: submit a bash job' of 'Build your own VASP 5' Step 5: submit a bash job

To submit a bash job with your own compiled VASP on Negishi, here is an example about how to set up your environment and launch MPI code.

#!/bin/bash

#SBATCH -A myqueuename  # Queue name(use 'slist' command to find queues' name)
#SBATCH --nodes=1       # Total # of nodes 
#SBATCH --ntasks=64     # Total # of MPI tasks
#SBATCH --time=1:00:00  # Total run time limit (hh:mm:ss)
#SBATCH -J myjobname    # Job name
#SBATCH -o myjob.o%j    # Name of stdout output file
#SBATCH -e myjob.e%j    # Name of stderr error file

# Manage processing environment,load compilers and applications.
module purge
module load gcc/12.2.0 openmpi/4.1.4 intel-mkl/2019.9.304
module list
export PATH=/path/to/vasp-build-folder/vasp.x.x.x/bin:$PATH

# Launch MPI code
mpirun -np $SLURM_NTASKS vasp_std