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Merge pull request #809 from edoapra/june21

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NWChem: Open Source High-Performance Computational Chemistry 2023-06-24 07:32:17 -07:00 • committed by GitHub
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4 changed files with 74 additions and 12 deletions
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18
QA/runtests.mpi.unix
View file

@ -225,6 +225,7 @@ do
echo " copying input and verified output files"
OUTPUTFILE=${STUB}.out
ERRORFILE=${STUB}.err
INPUTFILE=${STUB}.nw
#
@ -354,17 +355,17 @@ sync
if [ $NPROC -gt 0 ]; then
if [ $NONSTD_MPI -ne 0 ]; then
if [ -z $USE_SLEEPLOOP ]; then
${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE}
${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE}
else
${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE
${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
fi
runstatus=$?
else
$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE
$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
runstatus=$?
fi
else
$NWCHEM $INPUTFILE >& $OUTPUTFILE
$NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
runstatus=$?
fi
[ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE
@ -393,19 +394,19 @@ sync
# know what we are doing (i.e. above this script) and simply use that
# verbatim. Set MPIRUN_PATH for this purpose, its value is transfered
# to MPIRUN at some point in this script.
$MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
$MPIRUN $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
runstatus=$?
else
# In the case of standard MPI we construct the appropriate command here.
if [ -z $USE_SLEEPLOOP ]; then
$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE}
$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> ${TESTOUTPUTS}/${ERRORFILE} 1> ${TESTOUTPUTS}/${OUTPUTFILE}
else
${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE
${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
fi
runstatus=$?
fi
else
$NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
$NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
runstatus=$?
fi
#
@ -465,6 +466,7 @@ sync
fi
diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
cat ${ERRORFILE}
diff1status=$?
#
fi

48
src/ddscf/int_1e_ga.F
View file

@ -48,6 +48,7 @@ C$Id$
#include "cscfps.fh"
#include "sym.fh"
#include "geom.fh"
#include "util.fh"
c
c Compute the desired type of integrals (kinetic, potential, overlap)
c and ADD them into the given global array.
@ -68,13 +69,16 @@ c
c local variables
c
integer type
logical dobq
integer bad_ovl,adrs,lds,i0,i1,j0,j1
logical dobq,oprint_s,oprint_check_s
character*255 integ_type1
c
call ga_sync()
c
dobq = geom_extbq_on()
integ_type1 = integ_type
oprint_check_s = util_print('check_s',print_high)
oprint_s = util_print('ao overlap',print_debug)
c
if (inp_compare(.false., integ_type1, 'potential0')) then
integ_type1='potential'
@ -157,6 +161,23 @@ cc AJL/End
call int_1e_oldga(ibas, jbas, g, integ_type1, oskel)
end if
c
c overlap: check if offdiagonal elements are 1 -> same basis
if(type.eq.3.and.oprint_s) call ga_print(g)
if(type.eq.3.and.oprint_check_s) then
bad_ovl=0
call ga_distribution(g,
. ga_nodeid(), i0, i1, j0, j1)
if (i0.gt.0 .and. i0.le.i1) then
call ga_access(g, i0, i1, j0, j1, adrs, lds)
call int_checks(i0, i1, j0, j1,dbl_mb(adrs),
A bad_ovl)
endif
call ga_igop(2023,bad_ovl,1, '+')
if(bad_ovl.gt.0) then
call errquit('int_1e_ga: same basis from S matrix',
A bad_ovl, BASIS_ERR)
endif
endif
end
c
subroutine int_1e_ooldga(ibas, jbas, g, integ_type, oskel)
@ -715,3 +736,28 @@ c
if (oscfps) call pstat_off(ps_int_1e)
c
end
subroutine int_checks(i0, i1, j0, j1, s, sing_vals)
implicit none
#include "stdio.fh"
integer i0, i1, j0, j1
double precision s(i0:i1,j0:j1)
integer sing_vals
c
integer i,j
double precision eps
parameter(eps=1d-8)
c
if(i0.lt.j0) return
do j=j0,j1
do i=i0,min(i1,j1)
if(i.gt.j) then
if (abs(s(i,j)-1d0).lt.eps) then
write(luout,1) i,j
sing_vals=sing_vals+1
endif
endif
enddo
enddo
1 format(' basis ',i5,' and ',i5,' are the same')
return
end

14
src/libext/elpa/build_elpa.sh
View file

@ -62,6 +62,7 @@ else
else
MPIF90=mpif90
MPICC=mpicc
MPICXX=mpicxx
#fix include path
# FCFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
# CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
@ -84,6 +85,9 @@ fi
if [[ -z "${CC}" ]]; then
CC=cc
fi
if [[ -z "${CXX}" ]]; then
CXX=c++
fi
if [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
GOTCLANG=1
else
@ -140,6 +144,9 @@ if [[ -z "$MPICH_CC" ]] ; then
export MPICH_CC="$CC"
fi
echo MPICH_CC is "$MPICH_CC"
if [[ -z "$MPICH_CXX" ]] ; then
export MPICH_CXX="$CXX"
fi
#Intel MPI
if [[ -z "$I_MPI_F90" ]] ; then
export I_MPI_F90="$FC"
@ -147,6 +154,9 @@ fi
if [[ -z "$I_MPI_CC" ]] ; then
export I_MPI_CC="$CC"
fi
if [[ -z "$I_MPI_CXX" ]] ; then
export I_MPI_CXX="$CXX"
fi
echo I_MPI_F90 is "$I_MPI_F90"
if [[ -z "${FORCETARGET}" ]]; then
@ -232,7 +242,7 @@ export SCALAPACK_FCFLAGS+="${MYLINK}"
export LIBS="${MYLINK}"
export FC=$MPIF90
export CC=$MPICC
FC=$MPIF90 CC=$MPICC ../configure \
FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \
$sixty4_int \
CFLAGS="$MYCFLAGS" \
FCFLAGS="$MYFCFLAGS" \
@ -254,7 +264,7 @@ if [[ "$USE_MANUALCPP" == 1 ]]; then
echo @@@@ MANUALCPP @@@
make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90" -j5
else
make FC=$MPIF90 CC=$MPICC -j5
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j5
# make V=1 FC=$MPIF90 CC=$MPICC -j5
fi

6
src/libext/libext_utils/cmake.sh
View file

@ -29,7 +29,11 @@ get_cmake_release(){
else
curl -L ${CMAKE_URL} -o cmake-${CMAKE_VER}.tar.gz
tar xzf cmake-${CMAKE_VER}.tar.gz
CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
if [[ ${UNAME_S} == "Darwin" ]] ; then
CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake
else
CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
fi
fi
cd $orgdir