VASP.5.4.1 install @ Ubuntu.18.04.5 LTS

Step 1) Install Ubuntu 18.04.5 LTS on windows 10 OS

Microsoft Store

: Search in windows search > Ubuntu > Ubuntu 18.04.5 LTS install click

Error Message "WslRegisterDistribution failed with error: 0x8007019e“

: Search in windows search > Windows 기능 켜기/끄기 > Check “Linux용 Windows 하위 시스템” > Reboot > Run Ubuntu 18.04.5 LTS > Enter “user name” and “password” ex) doorjh

Step 2) VASP.5.4.1 install @Ubuntu 18.04.5 LTS (checked. 2022.08.05)

>> scp -P 7722 -r memlab@165.194.35.146:/home/memlab/vasp ./

>> cd vasp

>> tar -xzvf vasp.5.4.1.05Feb16.tar.gz

>> gunzip patch.5.4.1.03082016.gz

>> gunzip patch.5.4.1.14032016.gz

>> cd vasp.5.4.1

>> patch -p0 < ../patch.5.4.1.14032016

>> patch -p0 < ../patch.5.4.1.03082016

>> sudo apt-get update

>> sudo apt-get install make g++ build-essential gfortran libopenmpi-dev libblas-dev liblapack-dev libscalapack-mpi-dev libblacs-mpi-dev libfftw3-dev libfftw3-3

>> cp -v arch/makefile.include.linux_gfortran makefile.include

>> vi makefile.include

# Precompiler options

CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \

-DCACHE_SIZE=4000 -Davoidalloc \

-DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \

-Duse_bse_te -Duse_shmem -Dtbdyn

CPP = gcc -E -P -C $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC = mpif90

FCL = mpif90

FREE = -ffree-form -ffree-line-length-none

FFLAGS =

OFLAG = -O2

OFLAG_IN = $(OFLAG)

DEBUG = -O0

LIBDIR = /data1/gf01/libs/

BLAS = -L$(LIBDIR) -lrefblas

LAPACK = -L$(LIBDIR) -ltmglib -llapack

BLACS =

SCALAPACK = -L$(LIBDIR) -lscalapack $(BLACS)

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \

/data1/gf01/fftw-3.3.4/lib/libfftw3.a

INCS =-I/data1/gf01/fftw-3.3.4/include

LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o chi.o

OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib

CPP_LIB = $(CPP)

FC_LIB = $(FC)

CC_LIB = gcc

CFLAGS_LIB = -O

FFLAGS_LIB = -O1

FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this

SRCDIR = ../../src

BINDIR = ../../bin

>> cp -v ../makefile.include_2nd ./makefile.include #(or you can copy it)

>> make all #(install vasp start)

Step 3) Test VASP.5.4.1 @Ubuntu 18.04.5 LTS (checked. 2022.08.05)

>> cd /home/doorjh(your ID)/vasp/vasp_Relax_test/

Check "INCAR", "KPOITS", "POSCAR", "POTCAR"

>> /usr/bin/mpirun.openmpi -np 4 $HOME/vasp/vasp.5.4.1/bin/vasp_std

Step 4) POTCAR copy

>> scp -P 7722 memlab@165.194.35.146:/home/memlab/paw5.4.tar ./

>> tar xvf paw5.4.tar

# (or alternatively you can copy it as foloders

>> scp -P 7722 -r memlab@165.194.35.146:/home/memlab/paw5.4 ./

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