Dear List,
AFAIK, the only way to make Amber compile on a Cray using the cray wrappers
is either by using the cray compiler or by adding the -crayxt5 flag.
But, when one attempts to compile AmberTools19 with either the gnu, intel
or pgi compilers on a cray with the -crayxt5 flag, he/she gets the
following me error message similar to
Error: gnu compilers specified but need cray based on CXX = CC
The issue is inside the cpptraj configure script
(AmberTools/src/cpptraj/configure), which does not accept the use of Cray
compiler wrappers for GNU, Intel and PGI compilers.
917 SPECIFIED_COMPILER=$COMPILERS
918 echo "Determining compilers from CXX ($CXX)"
919 case "$CXX" in
920 # NOTE - Have to look for clang++ first since it overlaps with
g++
921 *clang++* ) COMPILERS='clang' ;;
922 *g++* ) COMPILERS='gnu' ;;
923 *icpc* ) COMPILERS='intel' ;;
924 *pgc++* ) COMPILERS='pgi' ;;
925 *CC* ) COMPILERS='cray' ;;
926 * ) echo "Warning: Could not detect compiler type ($CXX);
assuming GNU" > /dev/stderr;;
927 esac
928 # If compiler was also specified make sure it matches as a
sanity check
929 if [ ! -z "$SPECIFIED_COMPILER" -a "$SPECIFIED_COMPILER" !=
"$COMPILERS" ] ; then
930 echo "Error: $SPECIFIED_COMPILER compilers specified but need
$COMPILERS based on CXX = $CXX" > /dev/stderr
Is it really necessary to perform this check?
Or can you change it to a more generic way, something similar to
925 *CC* )
if [ "X$PE_ENV" == "XCRAY" ]; then
COMPILERS='cray' ;;
elif [ "X$PE_ENV" == "XGNU" ]; then
COMPILERS='gnu' ;;
elif [ "X$PE_ENV" == "XCLANG" ]; then
COMPILERS='clang' ;;
elif [ "X$PE_ENV" == "XINTEL" ]; then
COMPILERS='intel' ;;
elif [ "X$PE_ENV" == "XPGI" ]; then
COMPILERS='pgi' ;;
else
COMPILERS='UNKNOWN' ;;
fi
;;
Thanks.
Best regards,
Victor Holanda
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Received on Fri Nov 15 2019 - 09:00:02 PST
