VASP.5.4.1 install @ Ubuntu18.04 (Update. 2019.01.20)
===============================================================
(download) vasp.5.4.05Feb16.tar.gz
(download) patch.5.4.1.03082016.gz
(download) patch.5.4.1.14032016.gz
다운로드는 아래의 scp 명령어로 vasp 폴더 복사
===============================================================
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
sudo apt-get install g++
sudo apt-get install build-essential
sudo apt-get install gfortran
sudo apt-get install libopenmpi-dev
sudo apt-get install libblas-dev
sudo apt-get install liblapack-dev
sudo apt-get install libscalapack-mpi-dev
sudo apt-get install libblacs-mpi-dev
sudo apt-get install libfftw3-dev
sudo apt-get install libfftw3-3
혹은
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
참고 (다음 에러 발생시, 아래 실행)
E: Could not get lock /var/lib/dpkg/lock - open (11 Resource temporarily unavailable)
E: Unable to lock the administration directory (/var/lib/dpkg/) is another process using it?
sudo rm /var/lib/apt/lists/lock
sudo rm /var/cache/apt/archives/lock
sudo rm /var/lib/dpkg/lock
===============================================================
cp -v arch/makefile.include.linux_gfortran makefile.include
gedit makefile.include
===============================================================
makefile.include 을 아래처럼 수정 혹은 상위 폴더에서 복사(아래 참고)
===============================================================
# 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.openmpi
FCL = mpif90.openmpi
FREE = -ffree-form -ffree-line-length-none
FFLAGS =
OFLAG = -O2 -mtune=native -m64
OFLAG_IN = $(OFLAG)
DEBUG = -O0
LIBDIR = /user/lib/x86_64-linux-gnu
BLAS = -L$(LIBDIR) -lblas
LAPACK = -L$(LIBDIR) -llapack
BLACS = -L$(LIBDIR) -lblacs-openmpi -lblacsCinit-openmpi -lblacsF77init-openmpi
SCALAPACK = -L$(LIBDIR) -lscalapack-openmpi $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
/usr/lib/x86_64-linux-gnu/libfftw3.a
INCS =-I/usr/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
==============================================================================================
텍스트를 수정하거나 준비된 makefile.include_2nd 를 복사해온다. (2019.04.01 Update)
cp -v ../makefile.include ./makefile.includecp -v ../makefile.include_2nd ./makefile.include
==============================================================================================
make all
==============================================================================================
□ Usage
/usr/bin/mpirun.openmpi -np 4 $HOME/vasp/vasp.5.4.1/bin/vasp_std
□ POTCAR copy
scp -P 7722 memlab@165.194.35.146:/home/memlab/paw5.4.tar ./
tar xvf paw5.4.tar
혹은 압축해제된 폴더 통채로 복사
scp -P 7722 -r memlab@165.194.35.146:/home/memlab/paw5.4 ./
==============================================================================================