Build your own VASP 6

For VASP 6.X.X version, VASP provide several templates of makefile.include, 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 vasp 6.4.1 on Negishi with different module environments.

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.6.4.1.tgz to the desired location, and unzip the file tar zxvf vasp.6.4.1.tgz to obtain the folder /path/to/vasp-build-folder/vasp.6.4.1 and reveal its content.

Step 2: Prepare makefile.include

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

We are using MKL library, which include BLAS, LAPACK, ScaLAPACK, and FFTW as suggested at VASP wiki. We can modify makefile.include.gnu_ompi_mkl_omp from /arch folder to fit for system setup:

$ cd /path/to/vasp-build-folder/vasp.6.4.1
$ cp makefile.include.gnu_ompi_mkl_omp makefile.include

Here are the suggested changes for makefile.include:

• change VASP_TARGET_CPU ?= -march=native to

VASP_TARGET_CPU ?= -march=znver3

* remove MKLROOT ?= /path/to/your/mkl/installation * change LLIBS_MKL = to

LLIBS  +=

* comment out or remove all the lines after INCS = -I$(MKLROOT)/include/fftw

Then, load the required modules:

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

Step 3: Make

Open makefile, make sure the first line is VERSIONS = std gam ncl.

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.

Step 4: Test

You can open an Interactive session to test the installed VASP 6. Here is an example of testing above installed VASP 6.4.1 with GNU compilers and OpenMPI:

$ cd /path/to/vasp-build-folder/vasp.6.4.1/testsuite
$ module purge 
$ module load gcc/12.2.0 openmpi/4.1.4 intel-mkl/2019.9.304
$ ./runtest

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

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