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Quantum ESPRESSO 5.4 for LX

Webpage

https://www.quantum-espresso.org/

Version

5.4

Build Environment

  • Intel Parallel Studio 2017update4

Files Required

  • q-e-qe-5.4.tar.gz

Build Procedure

#!/bin/sh

VERSION=5.4
BASEDIR=/home/users/${USER}/Software/QE/${VERSION}
TARBALL=${BASEDIR}/q-e-qe-${VERSION}.tar.gz

INSTDIR=/local/apl/lx/espresso54
#LIBXC=${INSTDIR}/libxc-4.2.3

# --------------------------------------------------------------------
umask 0022

module purge
module load intel_parallelstudio/2017update4

export LANG=
export LC_ALL=C

cd ${INSTDIR}
if [ -d q-e-qe-${VERSION} ]; then
  mv q-e-qe-${VERSION} q-e-qe-erase
  rm -rf q-e-qe-erase &
fi

tar zxf ${TARBALL}
mv q-e-qe-${VERSION}/* .
rmdir q-e-qe-${VERSION}

CC=icc FC=ifort F90=ifort F77=ifort MPIF90=mpiifort \
    ./configure --prefix=${INSTDIR} \
                --with-scalapack=intel
echo "tsvdw.o: tsvdw.f90" >> ./Modules/Makefile
echo -e '\t$(MPIF90) $(FFLAGS_NOOPT) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) -c $<' >> ./Modules/Makefile

# libxc
#LIBXC_ESC=`echo ${LIBXC} | sed -e 's/\//\\\\\//g'`
#sed -i -e "/^DFLAGS/s/$/ -D__LIBXC/" \
#       -e "/^LD_LIBS/s/$/ -L${LIBXC_ESC}\/lib -lxcf90 -lxc/" \
#       -e "/^IFLAGS/s/$/ -I${LIBXC_ESC}\/include/" \
#    make.sys

make all

cd test-suite
make run-tests
cd ..

Tests

  • pw_scf - scf-1.in: Unknown
    • The output values seem to be OK.
  • pw_scf - scf-disk_io-1.in: Unknown
    • The output values seem to be OK.
  • pw_uspp - uspp1-coulomb.in: **FAILED**
    • This does not work regardless of conditions (also tried with gcc(no MPI), gcc+openmpi, intel+openmpi, but failed to run). Empty PP_PSWFC tag in "pseudo/H.coulomb-ae.UPF" might be the problem? (If dummy data is added in PP_PSWFC tag, it works correctly.)

########################################################################################################################
# WARNING: there are pending errors
# PENDING ERROR (ierr=1)
# ERROR IN: iotk_getline (iotk_scan.f90:947)
# CVS Revision: 1.23
#
iostat=-1
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
# CVS Revision: 1.23
# ERROR IN: iotk_open_read (iotk_files.f90:631)
# CVS Revision: 1.20
# PENDING ERROR (ierr=2)
# ERROR IN: iotk_close_read (iotk_files.f90:730)
# CVS Revision: 1.20
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=-3)
# ERROR IN: iotk_scan_begin (iotk_scan.f90:182)
# CVS Revision: 1.23
# Tag not found
namel=PP_PSWFC
########################################################################################################################

  • pw_xdm - xdm.in: **FAILED**
    • Numerical error (not significant).
    • This error also happens even for gfortran-4.8.5(serial) and gfortran-4.8.5/openmpi versions.
    • MKL is not concerned with this numerical error.