地域密着型エリア広告配信リクルートの地域密着型広告ドコイク?アドネットワーク Ads by ドコイク?[無料でホームページを作成] [通報・削除依頼]
[無料でホームページを作成] [通報・削除依頼]

vasp.5.4.1 compile

Youtube: https://www.youtube.com/watch?v=zYVACNi5MXw
-----------------------------------------------------------------------------
OpenMPI
1. download: http://www.open-mpi.org/
2. tar zxvf $HOME/Downloads/openmpi-2.0.2.tar.gz
3. cd openmpi*
4. ./configure -prefix=$HOME/openmpi CXX=icpc CC=icc FC=ifort F90=ifort F77=ifort
5. make
6. make install
----------
7. gedit ~/.bashrc
#--------------------
# OpenMPI environmental setting
export MPIROOT=$HOME/openmpi
export PATH=$MPIROOT/bin:$PATH
export LD_LIBRARY_PATH=$MPIROOT/lib:$LD_LIBRARY_PATH
export MANPATH=$MPIROOT/share/man:$MANPATH
#--------------------
------------------------------------------------------------------------------
■ vasp.5.4 (intel compiler, OpenMPI, icc libfftw3xf_intel.a)
1. tar zxvf vasp.5.4.1.05Feb16.tar.gz
2. gunzip patch.5.4.1.14032016.gz
   gunzip patch.5.4.1.03082016.gz
(get them from http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP#Adapting_makefile.include)
3. cd vasp.5.4.1
4. patch -p0 < patch.5.4.1.14032016
    patch -p0 < patch.5.4.1.03082016
5. cp arch/makefile.include.linux_intel makefile.include
6. gedit makefile.include
  -----
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
             -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
             -DMPI_BLOCK=8000 -Duse_collective \
             -DnoAugXCmeta -Duse_bse_te \
             -Duse_shmem -Dtbdyn

CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC         = mpif90
FCL        = mpif90 -mkl

FREE       = -free -names lowercase

FFLAGS     = -assume byterecl
OFLAG      = -O2 -axAVX2,AVX,SSE4.2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       =
LAPACK     =
BLACS      = -lmkl_blacs_openmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
             $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a
INCS       =-I$(MKLROOT)/include/fftw

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
  -----
7. make all

□ Usage
/usr/bin/mpirun.openmpi -np 4 $HOME/vasp/vasp.5.4.1/bin/vasp_std
------------------------------------------------------------------------------
■ VASP 5.4.1 (gfortran, OpenMPI, Netlib)
1. sudo apt-get install libopenmpi-dev
2. sudo apt-get install liblapack-dev
3. sudo apt-get install libscalapack-mpi-dev
4. sudo apt-get install libfftw3-dev
5. tar zxvf vasp.5.4.1.05Feb16.tar.gz
6. gunzip patch.5.4.1.14032016.gz
   gunzip patch.5.4.1.03082016.gz
(get them from http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP#Adapting_makefile.include)
7. cd vasp.5.4.1
8. patch -p0 < patch.5.4.1.14032016
    patch -p0 < patch.5.4.1.03082016
9. cp arch/makefile.include.linux_gfortran makefile.include
10. gedit 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.openmpi
FCL        = mpif90.openmpi

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

FFLAGS     =
OFLAG      = -O2 -mtune=native -m64
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

LIBDIR     = /usr/lib
BLAS       = -L$(LIBDIR) -lblas
LAPACK     = -L$(LIBDIR) -llapack
BLACS      = -lblacs-openmpi -lblacsCinit-openmpi -lblacsF77init-openmpi
SCALAPACK  = -L$(LIBDIR) -lscalapack-openmpi $(BLACS)

OBJECTS    = fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o \
             /usr/lib/libfftw3.a
INCS       =-I/usr/include -I/usr/lib/openmpi/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
  -----
11. make all

□ Usage
/usr/bin/mpirun.openmpi -np 4 $HOME/vasp/vasp.5.4.1/bin/vasp_std
------------------------------------------------------------------------------
■ vasp.5.4 (intel fortran, OpenMPI, gcc libfftw3xf_gnu.a)
1. tar zxvf vasp.5.4.1.05Feb16.tar.gz
2. gunzip patch.5.4.1.14032016.gz
   gunzip patch.5.4.1.03082016.gz
(get them from http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP#Adapting_makefile.include)
3. cd vasp.5.4.1
4. patch -p0 < patch.5.4.1.14032016
    patch -p0 < patch.5.4.1.03082016
5. cp arch/makefile.include.linux_intel makefile.include
6. gedit makefile.include
  -----
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
             -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
             -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
             -Duse_bse_te -Duse_shmem -Dtbdyn

CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC         = mpif90
FCL        = mpif90 -mkl=sequential

FREE       = -free -names lowercase

FFLAGS     = -assume byterecl
OFLAG      = -O2 -axAVX2,AVX,SSE4.2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       =
LAPACK     =
BLACS      = -lmkl_blacs_openmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
             $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_gnu.a
INCS       =-I$(MKLROOT)/include/fftw

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     = 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
  -----
7. make all

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

------------------------------------------------------------------------------
■ VASP 5.4.1 (gfortran, OpenMPI, Netlib)
0. sudo apt-get install patch
1. sudo apt-get install libopenmpi-dev
2. sudo apt-get install liblapack-dev
3. sudo apt-get install libscalapack-mpi-dev
4. sudo apt-get install libfftw3-dev
5. tar zxvf vasp.5.4.1.24Jun15.tar.gz
6. gunzip patch.5.4.1.08072015.gz
   gunzip patch.5.4.1.27082015.gz
   gunzip patch.5.4.1.06112015.gz
(get them from http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP#Adapting_makefile.include)
7. cd vasp.5.4.1
8. patch -p0 < patch.5.4.1.08072015
    patch -p0 < patch.5.4.1.27082015
    patch -p0 < patch.5.4.1.06112015
9. cp arch/makefile.include.linux_gfortran makefile.include
10. gedit makefile.include
  -----
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
             -DCACHE_SIZE=4000 -Davoidalloc \
             -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
             -DnoAugXCmeta -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     = /usr/lib
BLAS       = -L$(LIBDIR) -lblas
LAPACK     = -L$(LIBDIR) -llapack
BLACS      = -lblacs-openmpi -lblacsCinit-openmpi -lblacsF77init-openmpi
SCALAPACK  = -L$(LIBDIR) -lscalapack-openmpi $(BLACS)

OBJECTS    = fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o \
             /usr/lib/libfftw3.a
INCS       = -I/usr/include -I/usr/lib/openmpi/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
  -----
11. make all

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

-----------------------------------------------------------------------------
OpenMPI (skip this procedure for intelmpi, home case)
1. download: http://www.open-mpi.org/
2. tar zxvf $HOME/Downloads/openmpi-2.0.2.tar.gz
3. cd openmpi*
4. ./configure -prefix=$HOME/openmpi CXX=icpc CC=icc FC=ifort F90=ifort F77=ifort
5. make
6. make install
----------
7. gedit ~/.bashrc
#--------------------
# OpenMPI environmental setting
export MPIROOT=$HOME/openmpi
export PATH=$MPIROOT/bin:$PATH
export LD_LIBRARY_PATH=$MPIROOT/lib:$LD_LIBRARY_PATH
export MANPATH=$MPIROOT/share/man:$MANPATH
#--------------------
------------------------------------------------------------------------------
■ VASP 5.4.1 (intel, OpenMPI)
0. sudo apt-get install patch
1. tar zxvf vasp.5.4.1.24Jun15.tar.gz
2. gunzip patch.5.4.1.08072015.gz
   gunzip patch.5.4.1.27082015.gz
   gunzip patch.5.4.1.06112015.gz
(get them from http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP#Adapting_makefile.include)
3. cd vasp.5.4.1
4. patch -p0 < patch.5.4.1.08072015
    patch -p0 < patch.5.4.1.27082015
    patch -p0 < patch.5.4.1.06112015
5. cp arch/makefile.include.linux_gfortran makefile.include
6. gedit makefile.include
  -----
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
             -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
             -DMPI_BLOCK=8000 -Duse_collective \
             -DnoAugXCmeta -Duse_bse_te \
             -Duse_shmem -Dtbdyn

CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC         = mpif90
FCL        = mpif90 -mkl

FREE       = -free -names lowercase

FFLAGS     = -assume byterecl
OFLAG      = -O2 -axAVX2,AVX,SSE4.2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       =
LAPACK     =
BLACS      = -lmkl_blacs_openmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
             $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a
INCS       =-I$(MKLROOT)/include/fftw

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
  -----
7. make all

□ Usage
/usr/bin/mpirun.openmpi -np 4 $HOME/vasp/vasp.5.4.1/bin/vasp_std
------------------------------------------------------------------------------
QRコード
携帯用QRコード
アクセス数
ページビュー数