diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/fj.patch | 147 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 6 |
2 files changed, 153 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/fj.patch b/var/spack/repos/builtin/packages/nwchem/fj.patch new file mode 100644 index 0000000000..376845b2df --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/fj.patch @@ -0,0 +1,147 @@ +diff -u -r nwchem-7.0.2/src/basis/bas_input.F nwchem-7.0.2-patched/src/basis/bas_input.F +--- nwchem-7.0.2/src/basis/bas_input.F 2020-10-13 13:16:25.000000000 +0900 ++++ nwchem-7.0.2-patched/src/basis/bas_input.F 2022-02-08 14:10:28.000000000 +0900 +@@ -1321,7 +1321,9 @@ + endif + libname = compiled_name + does_it_exist = .false. ++#ifndef FUJITSU + inquire(file=libname,exist=does_it_exist) ++#endif + c + c check if it is a directory + c +Only in nwchem-7.0.2-patched/src/basis: bas_input.F.orig +diff -u -r nwchem-7.0.2/src/config/makefile.h nwchem-7.0.2-patched/src/config/makefile.h +--- nwchem-7.0.2/src/config/makefile.h 2020-10-13 13:16:30.000000000 +0900 ++++ nwchem-7.0.2-patched/src/config/makefile.h 2022-02-08 14:10:28.000000000 +0900 +@@ -1867,6 +1867,12 @@ + else + FOPTIONS += -s integer64 + endif ++ else ifeq ($(_FC),frt) ++ ifdef USE_I4FLAGS ++ FOPTIONS += -CcdLL8 ++ else ++ FOPTIONS += -CcdLL8 -CcdII8 ++ endif + else + ifdef USE_I4FLAGS + FOPTIONS += -i4 +@@ -2319,6 +2325,13 @@ + endif + endif + ++ ifeq ($(_CC),gcc) ++ COPTIONS += -O3 ++ ifdef USE_OPENMP ++ COPTIONS += -Kopenmp ++ endif ++ endif ++ + ifeq ($(_FC),gfortran) + ifdef USE_GPROF + FOPTIONS += -pg +@@ -2353,6 +2366,29 @@ + endif + endif # end of gfortran + ++ # A64fx ++ ifeq ($(FC),frt) ++ ++ FOPTIONS += -DFUJITSU ++ FOPTIONS += -fs ++ ++ ifdef USE_SHARED ++ FOPTIONS+= ++ endif ++ ++ DEFINES += ++ LINK.f = $(FC) $(LDFLAGS) ++ FOPTIMIZE = -O3 ++ ++ ifeq ($(V),1) ++ $(info FUJITSU FOPTIMIZE = ${FOPTIMIZE}) ++ endif ++ ++ FDEBUG += -g -O ++ FOPTIMIZE += ++ ++ endif ++ + ifeq ($(FC),armflang) + + ifdef USE_SHARED +Only in nwchem-7.0.2/src/config: makefile.h.orig +diff -u -r nwchem-7.0.2/src/inp/inp.F nwchem-7.0.2-patched/src/inp/inp.F +--- nwchem-7.0.2/src/inp/inp.F 2020-10-13 13:16:26.000000000 +0900 ++++ nwchem-7.0.2-patched/src/inp/inp.F 2022-02-08 14:21:11.000000000 +0900 +@@ -15,7 +15,7 @@ + data errmsg /' '/ + data input_line /0/ + data xblnk /' '/ +-#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) ++#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) || defined(FUJITSU) + data xtab /' '/ ! Tab ... no backslash necessary + #elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4) + data xtab /9/ ! Tab ... g77 has trouble with escape sequence +diff -u -r nwchem-7.0.2/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F nwchem-7.0.2-patched/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F +--- nwchem-7.0.2/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F 2020-10-13 13:16:26.000000000 +0900 ++++ nwchem-7.0.2-patched/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F 2022-02-09 11:33:37.000000000 +0900 +@@ -854,7 +854,8 @@ + integer, intent(in) :: rtdb + C type(rt_params_t), intent(in) :: params + integer, intent(in) :: nao, nq +- double precision, intent(out) :: pot_ao(nao,nao), ovl_ao(nao,nao) ++ double precision, intent(inout) :: pot_ao(nao,nao) ++ double precision, intent(inout) :: ovl_ao(nao,nao) + + character(len=*), parameter :: pname = + $ "rt_tddft_spatial_potential_print: " +diff -u -r nwchem-7.0.2/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F nwchem-7.0.2-patched/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F +--- nwchem-7.0.2/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F 2020-10-13 13:24:47.000000000 +0900 ++++ nwchem-7.0.2-patched/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F 2022-02-09 18:51:07.000000000 +0900 +@@ -26,6 +26,7 @@ + C For the GNU General Public License, see <http://www.gnu.org/licenses/> + + subroutine nwpwxc_vdw3_dftd3(options,n,iz,xyz,lat,eout,g,g_lat) ++ use, intrinsic :: ieee_arithmetic + implicit none + character*(*) options + c number of atoms +@@ -826,7 +827,7 @@ + if (util_isnan(dum)) call + c nwpwxc_stoprun('internal NaN-error') + #else +- if (ISNAN(dum)) call nwpwxc_stoprun('internal NaN-error') ++ if (ieee_is_nan(dum)) call nwpwxc_stoprun('internal NaN-error') + #endif + ! if (dum/=dum) call nwpwxc_stoprun('internal NaN-error') + if(dum.gt.1.d-8) then +diff -u -r nwchem-7.0.2/src/selci/conf.F nwchem-7.0.2-patched/src/selci/conf.F +--- nwchem-7.0.2/src/selci/conf.F 2020-10-13 13:16:27.000000000 +0900 ++++ nwchem-7.0.2-patched/src/selci/conf.F 2022-02-09 16:09:46.000000000 +0900 +@@ -10,7 +10,6 @@ + * + * $Id$ + * +-*include "implicit.fh" + #include "cconf.fh" + #include "mptr.fh" + #include "cselcifiles.fh" +diff -u -r nwchem-7.0.2/src/tools/guess-mpidefs nwchem-7.0.2-patched/src/tools/guess-mpidefs +--- nwchem-7.0.2/src/tools/guess-mpidefs 2020-10-13 13:16:27.000000000 +0900 ++++ nwchem-7.0.2-patched/src/tools/guess-mpidefs 2022-02-08 14:21:52.000000000 +0900 +@@ -1,10 +1,10 @@ + #!/usr/bin/env bash + # + declare -a LIST_MPIFWRAP +-LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' ) ++LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt') + export LIST_MPIFWRAP + declare -a LIST_MPICWRAP +-LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' ) ++LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc') + export LIST_MPICWRAP + function usage() + { diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index aeae2080a9..759e86f90c 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -27,6 +27,12 @@ class Nwchem(Package): variant('openmp', default=False, description='Enables OpenMP support') variant('mpipr', default=False, description='Enables ARMCI with progress rank') + # This patch is for the modification of the build system (e.g. compiler flags) and + # Fortran syntax to enable the compilation with Fujitsu compilers. The modification + # will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/347 + # for more detail. + patch('fj.patch', when='@7.0.2 %fj') + depends_on('blas') depends_on('lapack') depends_on('mpi') |