General VASP version

• step 1: Install interpreter

  Here, the most convenient interpreter is Intel MKL (including in Intel Parallel Studio, which have a install GUI)

  # Download Intel Parallel from website
  # Unzip
  ./install.sh (following the automatic guide, the only important things is memorizing you install path and whether you install for All user in this computer)
  # Add Executable file to System PATH 
  vi ~/.bashrc
  source /export/home/cluser1/intel/composerxe/bin/compilervars.sh intel64
  export PATH=/export/home/cluser1/intel/composerxe/bin:$PATH
  export LD_LIBRARY_PATH=/export/home/cluser1/intel/composerxe/mkl/lib/intel64:$LD_LIBRARY_PATH
  export LD_LIBRARY_PATH=/export/home/cluser1/intel/lib/intel64:$LD_LIBRARY_PATH
  source ~/.bashrc
  

• step 2: Install parallel tools (like openmpi)

  #Download openmpi package
  #Unzip
  ./configure --prefix=installpath CC=icc CXX=icpc F77=ifort FC=ifort
  make -j4
  make install
  # Add Executable file to System PATH 
  vi ~/.bashrc
  export PATH=/export/home/cluser1/openmpi-1.6.5-intel-v12.1.5/bin:$PATH
  export LD_LIBRARY_PATH=/export/home/cluser1/openmpi-1.6.5-intel-v12.1.5/lib:$LD_LIBRARY_PATH
  export MANPATH=/export/home/cluser1/openmpi-1.6.5-intel-v12.1.5/share/man:$MANPATH
  source ~/.bashrc
  #check
  which mpif90
  

• step 3: Install fftw-3.3.4

  ./configure --prefix=installpath --enable-mpi
  make
  make install
  vi ~/.bashrc
  export PATH=/export/home/cluser1/fftw/bin:$PATH
  export LD_LIBRARY_PATH=/export/home/cluser1/fftw/lib:$LD_LIBRARY_PATH
  source ~/.bashrc
  

• step 4: Install vasp

  #edit makefile.include
  # Precompiler options
  #CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
               -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
               -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
               -DnoAugXCmeta -Duse_bse_te \
               -Duse_shmem -Dtbdyn
  CPP_OPTIONS= -DMPI -DHOST=\"LinuxIFC\" -DIFC \
               -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc \
               -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
               -DnoAugXCmeta -Duse_bse_te \
               -Duse_shmem -Dtbdyn -DRPROMU_DGEMV -DRACCMU_DGEMV
  
  CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
  
  FC         = mpif90
  FCL        = mpif90 -mkl
  
  FREE       = -free -names lowercase
  
  #FFLAGS     = -assume byterecl
  FFLAGS     = -assume byterecl -FR -heap-arrays
  #OFLAG      = -O2
  OFLAG      = -O1 -ip
  OFLAG_IN   = $(OFLAG)
  #DEBUG      = -O0
  DEBUG      = -O0 -FR
  
  MKLROOT    =/export/home/cluser1/intel/mkl
  MKL_PATH   = $(MKLROOT)/lib/intel64
  BLAS       =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
  LAPACK     =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
  #BLACS      = -lmkl_blacs_openmpi_lp64
  BLACS      =-L$(MKL_PATH) -lmkl_blacs_openmpi_lp64
  SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(MKL_PATH)/libmkl_scalapack_ilp64.a $(BLACS)
  
  #OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
               $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a
  OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /export/home/cluser1/fftw/lib/libfftw3_mpi.a
  INCS       =-I/export/home/cluser1/fftw/include
  
  LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS)
  
  OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
  OBJECTS_O2 += fft3dlib.o
  
  # For what used to be vasp.5.lib
  CPP_LIB    = $(CPP)
  FC_LIB     = $(FC)
  CC_LIB     = icc
  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
  
  #Watch out!!!!
  #Here we should only edit the following part and change them to the actual path where you install other packages.
  MKLROOT    =/export/home/cluser1/intel/mkl
  OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /export/home/cluser1/fftw/lib/libfftw3_mpi.a
  INCS       =-I/export/home/cluser1/fftw/include
  BLACS      =-L$(MKL_PATH) -lmkl_blacs_openmpi_lp64
  
  make all