vasp5.3的安装

1. Intel fortran编译器的安装

     tar zxvf parallel_studio_xe_2011_sp1_update2_intel64(1).tgz
    ./install.sh  一步一步按提示安装，中间有一步是指定许可证的绝对路径，如下面的路径/home/ljzhou86/software//NCOM_L___NT4V-M4NRXKF7.lic
   在~/.bashrc添加下面两行
   vi ~/.bashrc
   source /home/ljzhou86/intel/2011/composerxe/bin/compilervars.sh intel64 
  source /home/ljzhou86/intel/2011/composerxe/mkl/bin/mklvars.sh intel64 lp64
   source ~/.bashrc
2. Openmpi-1.6的编译

   tar zxvf openmpi-1.6.tar.gz 
   cd openmpi-1.6 
   ./configure CC=icc CXX=icpc F77=ifort FC=ifort --prefix=/home/ljzhou86/app/openmpi
        上面红色部分不能缺少，否则编译出错：
       In file xml.f90:925 ,str(    1
       Error: Syntax error in argument list at (1)
        In file xml.f90:978 ,str(    1
       Error: Syntax error in argument list at (1)
       make: *** [xml.o] Error 1

   make all
   make  install
   vi ~/.bashrc

       export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/ljzhou86/app/openmpi/lib

       export PATH=/home/ljzhou86/app/openmpi/bin:$PATH

3 fftw的安装

       tar zxvf  fftw-3.2.1.tar.gz
       cd fftw-3.2.1 
           ./configure --prefix=/home/ljzhou86/app/fftw-3.2.1
       make
       make install

4 Vasp.5.lib

   tar  zxvf vasp.5.lib.tar.gz
   cd vasp.5.lib 
   cp makefile.linux_ifc_P4 makefile
   Vi makefile
       CPP     = /home/ljzhou86/intel/composer_xe_2011_sp1.9.293/bin/intel64/icc -E -P -C ∗.F>*.f
   FC=ifort
   make
5 VASP5.3的安装

vi makefile

   CPP_ =  ./preprocess <∗.F|/usr/bin/cpp−P−C−traditional>*$(SUFFIX)

   CPP_=fpp -f_com=no -free -w0 ∗.F*$(SUFFIX)

   

   OFLAG=-O3  

   

   FFLAGS = -I /home/ljzhou86/app/fftw -FR

   

   BLAS=  -L/home/ljzhou86/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread  -liomp5 -lpthread   -lmkl_sequential -lmkl_core -i-static

 

   LAPACK= -L/home/ljzhou86/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64  -lmkl_intel_lp64  -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lmkl_lapack95_lp64 -lpthread

   

   FC=mpif90
FCL=$(FC)

 

   CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
    -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
    -DMPI_BLOCK=8000 -Duse_collective
#    -DRPROMU_DGEMV  -DRACCMU_DGEMV

   

   FFT3D   = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

   
LIB     =  -limf -lm -L../vasp.5.lib -ldmy  \
     ../vasp.5.lib/linpack_double.o (LAPACK) (SCA) $(BLAS)

警告：/…/libimf.so: warning: warning: feupdateenv is not implemented and will always fail
对于VASP的解决办法是把系统的math libraries加入，即-limf –lm
 

 

6 vasp5.3+neb的编译中

   an additional modification to main.F is required for the solid-state NEB.? Find and replace: 
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & LATT_CUR%A,LATT_CUR%B,IO%IU6) with CALL

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

   

vi makefile

   #    CPP_=fpp -f_com=no -free -w0 ∗.F*$(SUFFIX)

sed -i 's/^[ ]\+#/#/' chain.F dimer.F

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