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WIP for openacc (GPU) for MulticolvarTemplate #1206

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WIP for openacc (GPU) for MulticolvarTemplate #1206

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3b60525
configure now supports nvhpc compilers better
Iximiel Feb 28, 2025
cf56f8b
adding some definitions to view and View2D
Iximiel Feb 28, 2025
be46517
Clearer naming in colvarOutput
Iximiel Feb 28, 2025
b532862
Adding an openACC interface to ParallelTaskManager
Iximiel Feb 28, 2025
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289 changes: 288 additions & 1 deletion configure
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Original file line number Diff line number Diff line change
Expand Up @@ -752,6 +752,7 @@ enable_af_cuda
enable_af_cpu
enable_libtorch
enable_metatensor
enable_openacc
enable_openmp
'
ac_precious_vars='build_alias
Expand Down Expand Up @@ -1454,6 +1455,7 @@ Optional Features:
--enable-af_cpu enable search for arrayfire_cpu, default: no
--enable-libtorch enable search for libtorch, default: no
--enable-metatensor enable search for metatensor, default: no
--enable-openacc enable search for openacc, default: no
--disable-openmp do not use OpenMP

Some influential environment variables:
Expand Down Expand Up @@ -3240,6 +3242,24 @@ fi



openacc=
# Check whether --enable-openacc was given.
if test "${enable_openacc+set}" = set; then :
enableval=$enable_openacc; case "${enableval}" in
(yes) openacc=true ;;
(no) openacc=false ;;
(*) as_fn_error $? "wrong argument to --enable-openacc" "$LINENO" 5 ;;
esac
else
case "no" in
(yes) openacc=true ;;
(no) openacc=false ;;
esac

fi






Expand Down Expand Up @@ -5234,7 +5254,7 @@ $as_echo_n "checking whether $CXX can generate dependency file with -MM -MF... "
echo "#include \"conftest1.h\"" > conftest.cpp
echo "#include \"conftest2.h\"" > conftest1.h
echo "/* */" > conftest2.h
$CXX $CXXFLAGS -c -MM -MFconftest.d conftest.cpp 1> /dev/null 2> /dev/null
$CXX $CXXFLAGS -c -MM -MF conftest.d conftest.cpp 1> /dev/null 2> /dev/null
grep conftest2 conftest.d 1> /dev/null 2>/dev/null && dependency=ok
if test "$dependency" = ok ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
Expand Down Expand Up @@ -10135,6 +10155,260 @@ $as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_METATENSOR" >&2;}

fi

acc_found=ko
if test $openacc = true; then
acc_found=ko
# optional libraries follow
if test $mpi = true ; then

found=ko
__PLUMED_HAS_OPENACC=no
ac_fn_cxx_check_header_mongrel "$LINENO" "openacc.h" "ac_cv_header_openacc_h" "$ac_includes_default"
if test "x$ac_cv_header_openacc_h" = xyes; then :


if test "${libsearch}" = true ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing acc_get_device_type" >&5
$as_echo_n "checking for library containing acc_get_device_type... " >&6; }
if ${ac_cv_search_acc_get_device_type+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

/* Override any GCC internal prototype to avoid an error.
Use char because int might match the return type of a GCC
builtin and then its argument prototype would still apply. */
#ifdef __cplusplus
extern "C"
#endif
char acc_get_device_type ();
int
main ()
{
return acc_get_device_type ();
;
return 0;
}
_ACEOF
for ac_lib in '' ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_cxx_try_link "$LINENO"; then :
ac_cv_search_acc_get_device_type=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_acc_get_device_type+:} false; then :
break
fi
done
if ${ac_cv_search_acc_get_device_type+:} false; then :

else
ac_cv_search_acc_get_device_type=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_acc_get_device_type" >&5
$as_echo "$ac_cv_search_acc_get_device_type" >&6; }
ac_res=$ac_cv_search_acc_get_device_type
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
found=ok
fi

else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing acc_get_device_type" >&5
$as_echo_n "checking for library containing acc_get_device_type... " >&6; }
if ${ac_cv_search_acc_get_device_type+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

/* Override any GCC internal prototype to avoid an error.
Use char because int might match the return type of a GCC
builtin and then its argument prototype would still apply. */
#ifdef __cplusplus
extern "C"
#endif
char acc_get_device_type ();
int
main ()
{
return acc_get_device_type ();
;
return 0;
}
_ACEOF
for ac_lib in '' ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_cxx_try_link "$LINENO"; then :
ac_cv_search_acc_get_device_type=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_acc_get_device_type+:} false; then :
break
fi
done
if ${ac_cv_search_acc_get_device_type+:} false; then :

else
ac_cv_search_acc_get_device_type=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_acc_get_device_type" >&5
$as_echo "$ac_cv_search_acc_get_device_type" >&6; }
ac_res=$ac_cv_search_acc_get_device_type
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
found=ok
fi

fi


fi


if test $found = ok ; then
$as_echo "#define __PLUMED_HAS_OPENACC 1" >>confdefs.h

__PLUMED_HAS_OPENACC=yes
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_OPENACC" >&5
$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_OPENACC" >&2;}
fi

if test "$__PLUMED_HAS_OPENACC" = yes; then
acc_found=ok
#test if we can compile with openacc

save_CXXFLAGS="$CXXFLAGS"
CXXFLAGS="$CXXFLAGS -acc"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -acc" >&5
$as_echo_n "checking whether $CXX accepts -acc... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

int
main ()
{

;
return 0;
}
_ACEOF
if ac_fn_cxx_try_compile "$LINENO"; then :

cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

int
main ()
{

;
return 0;
}
_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: not linking" >&5
$as_echo "not linking" >&6; }; CXXFLAGS="$save_CXXFLAGS"
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext

else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }; CXXFLAGS="$save_CXXFLAGS"

fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext


save_CXXFLAGS="$CXXFLAGS"
CXXFLAGS="$CXXFLAGS -acc=gpu"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -acc=gpu" >&5
$as_echo_n "checking whether $CXX accepts -acc=gpu... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

int
main ()
{

;
return 0;
}
_ACEOF
if ac_fn_cxx_try_compile "$LINENO"; then :

cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

int
main ()
{

;
return 0;
}
_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: not linking" >&5
$as_echo "not linking" >&6; }; CXXFLAGS="$save_CXXFLAGS"
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext

else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }; CXXFLAGS="$save_CXXFLAGS"

fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext

#the cc must be an user input!!!!!!!!!!!!!!!!!!!!!
#use CXXFLAGS="-O3 -gpu=cc80" at configure time
#PLUMED_CHECK_CXXFLAG([-gpu=cc75])
#PLUMED_CHECK_CXXFLAG([-gpu=ccall])
#PLUMED_CHECK_CXXFLAG([-gpu=rdc])
#PLUMED_CHECK_CXXFLAG([-stdpar])
#PLUMED_CHECK_CXXFLAG([-gpu=managed])
#PLUMED_CHECK_LDFLAGS([-static-nvidia])
#PLUMED_CHECK_LDFLAGS([-acc])
LDSHARED="$LDSHARED -acc -static-nvidia"
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: Please remember to add \"CXXFLAGS\" the compute capability flag of your device, for example \"-gpu=cc80\"" >&5
$as_echo "$as_me: WARNING: Please remember to add \"CXXFLAGS\" the compute capability flag of your device, for example \"-gpu=cc80\"" >&2;}
fi
else
acc_found=ko
fi
fi

# in non-debug mode, add -DNDEBUG
if test "$debug" = false ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: Release mode, adding -DNDEBUG" >&5
Expand Down Expand Up @@ -11024,6 +11298,19 @@ $as_echo "$as_me: WARNING: (notice that MPI will be available anyway in the patc
fi
fi

if test $openacc = true; then
if test $acc_found = ok; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: **** PLUMED will be compiled using OPENACC" >&5
$as_echo "$as_me: **** PLUMED will be compiled using OPENACC" >&6;}
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: **** PLUMED will NOT be compiled using MPI because OPENACC have not been found!" >&5
$as_echo "$as_me: WARNING: **** PLUMED will NOT be compiled using MPI because OPENACC have not been found!" >&2;}
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: **** PLUMED will be compiled without OPENACC" >&5
$as_echo "$as_me: **** PLUMED will be compiled without OPENACC" >&6;}
fi


build_dir=`pwd`

Expand Down
41 changes: 40 additions & 1 deletion configure.ac
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -324,6 +324,7 @@ PLUMED_CONFIG_ENABLE([af_cuda],[search for arrayfire_cuda],[no])
PLUMED_CONFIG_ENABLE([af_cpu],[search for arrayfire_cpu],[no])
PLUMED_CONFIG_ENABLE([libtorch],[search for libtorch],[no]) #added by luigibonati
PLUMED_CONFIG_ENABLE([metatensor],[search for metatensor],[no])
PLUMED_CONFIG_ENABLE([openacc],[search for openacc],[no])

AC_ARG_VAR(SOEXT,[extension of dynamic libraries (so/dylib)])
AC_ARG_VAR(STATIC_LIBS,[variables that should be linked statically directly to MD code - configure will add here -ldl if necessary ])
Expand Down Expand Up @@ -461,7 +462,7 @@ then
echo "#include \"conftest1.h\"" > conftest.cpp
echo "#include \"conftest2.h\"" > conftest1.h
echo "/* */" > conftest2.h
$CXX $CXXFLAGS -c -MM -MFconftest.d conftest.cpp 1> /dev/null 2> /dev/null
$CXX $CXXFLAGS -c -MM -MF conftest.d conftest.cpp 1> /dev/null 2> /dev/null
grep conftest2 conftest.d 1> /dev/null 2>/dev/null && dependency=ok
if test "$dependency" = ok ; then
AC_MSG_RESULT([yes])
Expand Down Expand Up @@ -997,6 +998,34 @@ if test $metatensor = true ; then
], [__PLUMED_HAS_METATENSOR], [metatensor metatensor_torch], [true])
fi

acc_found=ko
if test $openacc = true; then
acc_found=ko
# optional libraries follow
if test $mpi = true ; then
PLUMED_CHECK_PACKAGE([openacc.h],[acc_get_device_type],[__PLUMED_HAS_OPENACC])
if test "$__PLUMED_HAS_OPENACC" = yes; then
acc_found=ok
#test if we can compile with openacc
PLUMED_CHECK_CXXFLAG([-acc])
PLUMED_CHECK_CXXFLAG([-acc=gpu])
#the cc must be an user input!!!!!!!!!!!!!!!!!!!!!
#use CXXFLAGS="-O3 -gpu=cc80" at configure time
#PLUMED_CHECK_CXXFLAG([-gpu=cc75])
#PLUMED_CHECK_CXXFLAG([-gpu=ccall])
#PLUMED_CHECK_CXXFLAG([-gpu=rdc])
#PLUMED_CHECK_CXXFLAG([-stdpar])
#PLUMED_CHECK_CXXFLAG([-gpu=managed])
#PLUMED_CHECK_LDFLAGS([-static-nvidia])
#PLUMED_CHECK_LDFLAGS([-acc])
LDSHARED="$LDSHARED -acc -static-nvidia"
AC_MSG_WARN([Please remember to add "CXXFLAGS" the compute capability flag of your device, for example "-gpu=cc80"])
fi
else
acc_found=ko
fi
fi

# in non-debug mode, add -DNDEBUG
if test "$debug" = false ; then
AC_MSG_NOTICE([Release mode, adding -DNDEBUG])
Expand Down Expand Up @@ -1549,6 +1578,16 @@ elif test $mpi_found = ok ; then
fi
fi

if test $openacc = true; then
if test $acc_found = ok; then
AC_MSG_NOTICE([**** PLUMED will be compiled using OPENACC])
else
AC_MSG_WARN([**** PLUMED will NOT be compiled using MPI because OPENACC have not been found!])
fi
else
AC_MSG_NOTICE([**** PLUMED will be compiled without OPENACC])
fi

AC_SUBST(build_dir)
build_dir=`pwd`

Expand Down
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