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 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() {