make
which triggers the system to install Xcode (if missing) and the command line tools module (basic UNIX commands including a gcc
compiler). Be sure to set up your bash_profile, ssh config, and vimrc files to make working faster and more comfortable..bash_profile
:source /opt/intel/mkl/bin/mklvars.sh intel64
source /opt/intel/bin/compilervars.sh intel64
% which ifort
/usr/local/bin/ifort
% ifort --version
ifort (IFORT) 17.0.4 20170411
./configure -prefix=/usr/local/openmpi-2.1.1 CC=icc FC=ifort F77=ifort
make
sudo make install
.bash_profile
:
export DYLD_LIBRARY_PATH=$DYLD_LIBRARY_PATH:/usr/local/openmpi-2.1.1/lib/
export PATH=./:/usr/local/openmpi-2.1.1/bin:$PATH
export OMP_NUM_THREADS=1
% which mpif90
/usr/local/openmpi-2.1.1/bin/mpif90
% mpif90 --version
ifort (IFORT) 17.0.4 20170411
% conda install numpy scipy h5py pyyaml matplotlib openblas
% git clone https://github.com/atztogo/phonopy.git
% export CC=gcc
% cd phonopy
% python setup.py install --user
phonopy
% git clone https://github.com/atztogo/phono3py.git
% cd phono3py
% python setup.py install --user
phono3py
cp ./arch/makefile.include.linux_intel ./makefile.include
DscaLAPACK
from the pre-compiler options and set SCALAPACK =
. There is one bug to fix before you type make
: in ./src/lib/getshmem.c
add #define SHM_NORESERVE 010000
to the end of the include statements.
% mpirun -np 4 ./vasp_std
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
vasp.5.4.4
pip install --user ase gpaw
ase-gui