VASP+VTST Installation

Note: VASP+VTST Installation

  1. set VTST:

    将vtstcode中的文件复制到vasp文件夹下的src中，因为src目录下存在chain.F，建议先备份chain.F

    cd vasp.5.4.4 
cp src/chain.F src/chain.F-org

    cp ../vtstcode-178/* src/

    修改src/main.F源码

    将（第3146行）

    CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
     LATT_CUR%A,LATT_CUR%B,IO%IU6)

    变为：

    CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
      TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
!     LATT_CUR%A,LATT_CUR%B,IO%IU6)

    修改编译配置src/.objects，在chain.o前（大概第72行）添加如下内容：

    bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
fire.o lanczos.o neb.o qm.o opt.o \

  2. 查看所用编辑器、IntelMPI环境和IntelMKL环境

    which ifort
echo $MKLROOT
which mpiifort

  3. 修改makefile.include文件

    用arch/makefile.include.linux_intel做模板进行修改

    cp arch/makefile.include.linux_intel makefile.include

    对makefile.include文件进行如下修改，14行开始编译器配置改为

    FC         = mpiifort
FCL        = mpiifort -mkl

    23行开始,数学库配置改为

    MKLROOT=/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl
MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
LAPACK     =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
BLACS      =-L$(MKL_PATH) -lmkl_blacs_intelmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

    30行，配置为(其中/opt/fftw是我编译后安装的目录)

    OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
           /opt/fftw/lib/libfftw3_mpi.a
INCS       =-I/opt/fftw/include

  4. 安装

    make veryclean
make
export PATH=/home/lwl/soft/vasp:$PATH
mkdir ~/soft/vtst
cp -rf /home/lwl/桌面/vtstscripts-937 ~/soft/vtst
export PATH=/home/lwl/soft/vtst/vtstscripts-937:$PATH

#test
nebmake.pl n fin 7

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