https://www.quantum-espresso.org/
6.5
#!/bin/sh
VERSION=6.5
BASEDIR=/home/users/${USER}/Software/QE/${VERSION}
TARBALL=${BASEDIR}/q-e-qe-${VERSION}.tar.gzINSTDIR=/local/apl/lx/espresso65
PARALLEL=12# --------------------------------------------------------------------
umask 0022module purge
module load intel_parallelstudio/2018update4export LANG=C
export LC_ALL=C
ulimit -s unlimitedcd ${INSTDIR}
if [ -d q-e-qe-${VERSION} ]; then
mv q-e-qe-${VERSION} q-e-qe-erase
rm -rf q-e-qe-erase &
fitar zxf ${TARBALL}
mv q-e-qe-${VERSION}/* .
mv q-e-qe-${VERSION}/.[a-z]* .
rmdir q-e-qe-${VERSION}export MPIF90=mpiifort
export MPIFC=mpiifort
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc# ad hoc correction for python2
sed -i -e s/"user_input = input"/"user_input = raw_input"/ EPW/bin/pp.pyFC=ifort F90=ifort F77=ifort CC=icc CXX=icpc \
FFLAGS="-O3 -assume byterecl -ip -g" \
./configure --enable-parallel --with-scalapack=intelecho "==== all ====" # pwall(pw ph pp pwcond neb) cp ld1 upf tddfpt hp
make -j${PARALLEL} allfor i in epw xspectra gwl plumed w90 couple; do
echo "==== $i ===="
make -j${PARALLEL} $i
donefor i in gipaw yambo; do
echo "==== $i ===="
make $i
donecd test-suite
make run-tests-serial
make clean
make run-tests-parallel
cd ..
run-tests-serial, run-tests-parallel (4 MPI)の両テストは問題無くパスしています。
(初期値に乱数があるため、上記と同じ操作をしても iteration 回数のチェックに引っかかるケースがあるかもしれません。)