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|
diff -uprN spack-src.org/configure spack-src/configure
--- spack-src.org/configure 2021-03-11 13:52:52.000000000 +0900
+++ spack-src/configure 2021-03-11 14:14:36.000000000 +0900
@@ -14183,7 +14183,10 @@ $as_echo "#define FC_OPEN64 1" >>confdef
fc_info_string=`${FC} -V 2>/dev/null | head -n 1`
- abi_result=`echo "${fc_info_string}" | grep '^Fujitsu Fortran'`
+ if test "${fc_info_string}" = ""; then
+ fc_info_string=`${FC} -V 2>&1 | head -n 1`
+ fi
+ abi_result=`echo "${fc_info_string}" | grep 'Fujitsu Fortran'`
if test "${abi_result}" = ""; then
abi_result="no"
fc_info_string=""
@@ -14194,9 +14197,17 @@ $as_echo "#define FC_OPEN64 1" >>confdef
$as_echo "#define FC_FUJITSU 1" >>confdefs.h
abi_fc_vendor="fujitsu"
- abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Driver //;s/ .*//'`
+ abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Driver //'`
if test "${abi_fc_version}" = "${abi_result}"; then
abi_fc_version="unknown"
+ else
+ abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Driver //;s/ .*//'`
+ fi
+ if test "${abi_fc_version}" = "unknown"; then
+ abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Compiler //;s/ .*//'`
+ if test "${abi_fc_version}" = "${abi_result}"; then
+ abi_fc_version="unknown"
+ fi
fi
abi_result="yes"
fi
@@ -14655,6 +14666,7 @@ $as_echo "$as_me:${as_lineno-$LINENO}: $
# gfortran 4.3 outputs lines setting COLLECT_GCC_OPTIONS, COMPILER_PATH,
# LIBRARY_PATH; skip all such settings.
ac_fc_v_output=`eval $ac_link 5>&1 2>&1 |
+ sed -r "s/(\-L)(\/[^ ]+)+(\/bin\/\.\.\/lib64\/nofjobj)//g" |
sed '/^Driving:/d; /^Configured with:/d;
'"/^[_$as_cr_Letters][_$as_cr_alnum]*=/d"`
$as_echo "$ac_fc_v_output" >&5
@@ -16392,15 +16404,29 @@ $as_echo_n "checking which fc hints to a
;;
fujitsu)
abi_fc_vendor_hnt="fujitsu"
- abi_fc_version_hnt="default"
abi_sys_spec_hnt="default"
- FCFLAGS_FIXEDFORM='-Fixed -X7'
- FCFLAGS_FREEFORM='-Free -X9'
- FCFLAGS_MODDIR='-M $(abinit_moddir)'
- FCFLAGS_HINTS='-Am -Ee -Ep'
- abi_fc_wrap='yes'
- FCFLAGS_OPENMP='--openmp'
- FCFLAGS_PIC='-K PIC'
+ case "${abi_fc_version}" in
+ 4.[0-9]*)
+ abi_fc_version_hnt="4.x"
+ FCFLAGS_FIXEDFORM='-Fixed -X7'
+ FCFLAGS_FREEFORM='-Free -X9'
+ FCFLAGS_MODDIR='-M $(abinit_moddir)'
+ FCFLAGS_HINTS=''
+ abi_fc_wrap='no'
+ FCFLAGS_OPENMP='-Kopenmp'
+ FCFLAGS_PIC='-K PIC'
+ ;;
+ *)
+ abi_fc_version_hnt="default"
+ FCFLAGS_FIXEDFORM='-Fixed -X7'
+ FCFLAGS_FREEFORM='-Free -X9'
+ FCFLAGS_MODDIR='-M $(abinit_moddir)'
+ FCFLAGS_HINTS='-Am -Ee -Ep'
+ abi_fc_wrap='yes'
+ FCFLAGS_OPENMP='--openmp'
+ FCFLAGS_PIC='-K PIC'
+ ;;
+ esac # [case: abi_fc_version, indent: 2, item: True]
;;
pathscale)
abi_fc_vendor_hnt="pathscale"
@@ -18085,22 +18111,43 @@ $as_echo_n "checking which fc optimizati
;;
fujitsu)
abi_fc_vendor_opt="fujitsu"
- abi_fc_version_opt="default"
abi_cpu_spec_opt="default"
- case "${enable_optim}" in
- aggressive)
- enable_optim_opt="aggressive"
- FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
- ;;
- safe)
- enable_optim_opt="safe"
- FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ case "${abi_fc_version}" in
+ 4.[0-9]*)
+ abi_fc_version_opt="4.x"
+ case "${enable_optim}" in
+ aggressive)
+ enable_optim_opt="aggressive"
+ FCFLAGS_OPTIM="-Kfast -Koptmsg=2 -Nlst=t"
+ ;;
+ safe)
+ enable_optim_opt="safe"
+ FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
+ ;;
+ standard)
+ enable_optim_opt="standard"
+ FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
+ ;;
+ esac # [case: enable_optim, indent: 4, item: True]
;;
- standard)
- enable_optim_opt="standard"
- FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ *)
+ abi_fc_version_opt="default"
+ case "${enable_optim}" in
+ aggressive)
+ enable_optim_opt="aggressive"
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ ;;
+ safe)
+ enable_optim_opt="safe"
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ ;;
+ standard)
+ enable_optim_opt="standard"
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ ;;
+ esac # [case: enable_optim, indent: 4, item: True]
;;
- esac # [case: enable_optim, indent: 2, item: True]
+ esac # [case: abi_fc_version, indent: 2, item: True]
;;
pathscale)
abi_fc_vendor_opt="pathscale"
diff -uprN spack-src.org/src/43_wvl_wrappers/m_abi2big.F90 spack-src/src/43_wvl_wrappers/m_abi2big.F90
--- spack-src.org/src/43_wvl_wrappers/m_abi2big.F90 2021-03-11 13:52:54.000000000 +0900
+++ spack-src/src/43_wvl_wrappers/m_abi2big.F90 2021-03-11 14:06:53.000000000 +0900
@@ -1333,10 +1333,10 @@ subroutine wvl_setngfft(me_wvl, mgfft, n
!Arguments ------------------------------------
!scalars
- integer, intent(out) :: mgfft, nfft
+ integer, intent(inout) :: mgfft, nfft
integer, intent(in) :: n1i, n2i, n3i,n3d, nproc_wvl, me_wvl
!arrays
- integer, intent(out) :: ngfft(18)
+ integer, intent(inout) :: ngfft(18)
!Local variables-------------------------------
!scalars
diff -uprN spack-src.org/src/43_wvl_wrappers/m_wvl_denspot.F90 spack-src/src/43_wvl_wrappers/m_wvl_denspot.F90
--- spack-src.org/src/43_wvl_wrappers/m_wvl_denspot.F90 2021-03-11 13:52:54.000000000 +0900
+++ spack-src/src/43_wvl_wrappers/m_wvl_denspot.F90 2021-03-11 14:06:53.000000000 +0900
@@ -96,7 +96,7 @@ subroutine wvl_denspot_set(den,gth_param
real(dp), intent(in) :: rprimd(3, 3)
real(dp), intent(in) :: wvl_frmult,wvl_crmult
real(dp), intent(inout) :: xred(3,natom)
- type(wvl_denspot_type), intent(out) :: den
+ type(wvl_denspot_type), intent(inout) :: den
type(wvl_internal_type),intent(in) :: wvl
type(pseudopotential_gth_type),intent(in)::gth_params
diff -uprN spack-src.org/src/43_wvl_wrappers/m_wvl_wfs.F90 spack-src/src/43_wvl_wrappers/m_wvl_wfs.F90
--- spack-src.org/src/43_wvl_wrappers/m_wvl_wfs.F90 2021-03-11 13:52:54.000000000 +0900
+++ spack-src/src/43_wvl_wrappers/m_wvl_wfs.F90 2021-03-11 14:06:53.000000000 +0900
@@ -103,7 +103,7 @@ subroutine wvl_wfs_set(alphadiis, spinma
integer, intent(in) :: natom, nkpt, nsppol, nspinor, nband, nwfshist,me,nproc
real(dp), intent(in) :: spinmagntarget, wvl_crmult, wvl_frmult, alphadiis
type(pseudopotential_type),intent(in) :: psps
- type(wvl_wf_type),intent(out) :: wfs
+ type(wvl_wf_type),intent(inout) :: wfs
type(wvl_internal_type), intent(in) :: wvl
!arrays
real(dp), intent(in) :: kpt(3,nkpt)
diff -uprN spack-src.org/src/52_fft_mpi_noabirule/m_fftw3.F90 spack-src/src/52_fft_mpi_noabirule/m_fftw3.F90
--- spack-src.org/src/52_fft_mpi_noabirule/m_fftw3.F90 2021-03-11 13:52:52.000000000 +0900
+++ spack-src/src/52_fft_mpi_noabirule/m_fftw3.F90 2021-03-11 14:06:53.000000000 +0900
@@ -4588,7 +4588,7 @@ subroutine fftw3_mpiback_wf(cplexwf,ndat
integer,intent(in) :: cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
real(dp),intent(in) :: zf(2,md1,md3,md2proc,ndat)
- real(dp),intent(out) :: zr(2,nd1,nd2,nd3proc,ndat)
+ real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
#ifdef HAVE_FFT_FFTW3
!Local variables-------------------------------
@@ -4954,7 +4954,7 @@ subroutine fftw3_mpiforw_wf(cplexwf,ndat
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
!arrays
real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
- real(dp),intent(out) :: zf(2,md1,md3,md2proc,ndat)
+ real(dp),intent(inout) :: zf(2,md1,md3,md2proc,ndat)
!Local variables-------------------------------
!scalars
@@ -5311,7 +5311,7 @@ subroutine fftw3_mpiback(cplex,ndat,n1,n
! real space input
integer,intent(in) :: cplex,ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,option,comm_fft
real(dp),intent(in) :: zf(2,nd1,nd3,nd2proc,ndat)
- real(dp),intent(out) :: zr(2,nd1eff,nd2,nd3proc,ndat)
+ real(dp),intent(inout) :: zr(2,nd1eff,nd2,nd3proc,ndat)
!Local variables-------------------------------
!scalaras
@@ -5621,7 +5621,7 @@ subroutine fftw3_mpiforw(cplex,ndat,n1,n
integer,intent(in) :: ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,option
!arrays
real(dp),intent(in) :: zr(2,nd1eff,nd2,nd3proc,ndat)
- real(dp),intent(out) :: zf(2,nd1,nd3,nd2proc,ndat)
+ real(dp),intent(inout) :: zf(2,nd1,nd3,nd2proc,ndat)
!Local variables-------------------------------
!scalars
@@ -6839,7 +6839,7 @@ subroutine fftw3_mpiback_manywf(cplexwf,
integer,intent(in) :: cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
real(dp),intent(in) :: zf(2,md1,md3,md2proc,ndat)
- real(dp),intent(out) :: zr(2,nd1,nd2,nd3proc,ndat)
+ real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
#ifdef HAVE_FFT_FFTW3
!Local variables-------------------------------
@@ -7202,7 +7202,7 @@ subroutine fftw3_mpiforw_manywf(cplexwf,
integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
!arrays
real(dp),intent(inout) :: zr(2,nd1,nd2,nd3proc,ndat)
- real(dp),intent(out) :: zf(2,md1,md3,md2proc,ndat)
+ real(dp),intent(inout) :: zf(2,md1,md3,md2proc,ndat)
!Local variables-------------------------------
!scalars
diff -uprN spack-src.org/src/62_poisson/m_psolver.F90 spack-src/src/62_poisson/m_psolver.F90
--- spack-src.org/src/62_poisson/m_psolver.F90 2021-03-11 13:52:55.000000000 +0900
+++ spack-src/src/62_poisson/m_psolver.F90 2021-03-11 14:06:53.000000000 +0900
@@ -118,7 +118,7 @@ subroutine psolver_rhohxc(enhartr, enxc,
integer,intent(in) :: usexcnhat,usepaw,xclevel
real(dp),intent(in) :: rprimd(3,3)
real(dp), intent(in) :: xc_denpos
- real(dp), intent(out) :: enxc, envxc, enhartr, vxcavg
+ real(dp), intent(inout) :: enxc, envxc, enhartr, vxcavg
type(mpi_type), intent(in) :: mpi_enreg
type(wvl_internal_type), intent(in) :: wvl
type(wvl_denspot_type), intent(inout) :: wvl_den
@@ -128,8 +128,8 @@ subroutine psolver_rhohxc(enhartr, enxc,
real(dp),intent(in) :: xccc3d(n3xccc)
real(dp),intent(in) :: nhat(nfft,nspden*nhatdim)
real(dp),intent(inout) :: rhor(nfft, nspden)
- real(dp),intent(out) :: vhartr(nfft)
- real(dp),intent(out) :: vxc(nfft, nspden)
+ real(dp),intent(inout) :: vhartr(nfft)
+ real(dp),intent(inout) :: vxc(nfft, nspden)
!Local variables-------------------------------
#if defined HAVE_BIGDFT
@@ -577,12 +577,12 @@ subroutine psolver_hartree(enhartr, hgri
!Arguments ------------------------------------
!scalars
integer, intent(in) :: nfft, nspden, icoulomb, usewvl, mpi_comm, me, nproc, nscforder
- real(dp), intent(out) :: enhartr
+ real(dp), intent(inout) :: enhartr
!arrays
integer, intent(in) :: ngfft(3)
real(dp),intent(in) :: hgrid(3)
real(dp),intent(in) :: rhor(nfft,nspden)
- real(dp),intent(out) :: vhartr(nfft)
+ real(dp),intent(inout) :: vhartr(nfft)
!Local variables-------------------------------
#if defined HAVE_BIGDFT
diff -uprN spack-src.org/src/62_wvl_wfs/m_wvl_psi.F90 spack-src/src/62_wvl_wfs/m_wvl_psi.F90
--- spack-src.org/src/62_wvl_wfs/m_wvl_psi.F90 2021-03-11 13:52:54.000000000 +0900
+++ spack-src/src/62_wvl_wfs/m_wvl_psi.F90 2021-03-11 14:06:53.000000000 +0900
@@ -248,16 +248,16 @@ subroutine wvl_psitohpsi(alphamix,eexctX
!scalars
integer, intent(in) :: me, nproc, itrp, iter, iscf, natom, nfft, nspden
real(dp), intent(in) :: alphamix
- real(dp), intent(out) :: rpnrm
+ real(dp), intent(inout) :: rpnrm
logical, intent(in) :: scf
logical, intent(in) :: wvlbigdft
type(wvl_data), intent(inout) :: wvl
real(dp), intent(inout) :: eexctX,eSIC_DC,ehart,eexcu,vexcu, ekin_sum, epot_sum, eproj_sum
- real(dp), dimension(6), intent(out) :: xcstr
+ real(dp), dimension(6), intent(inout) :: xcstr
real(dp), intent(inout) :: xcart(3, natom)
!arrays
- real(dp),intent(out), optional :: vxc(nfft,nspden)
- real(dp),intent(out), optional :: vtrial(nfft,nspden)
+ real(dp),intent(inout), optional :: vxc(nfft,nspden)
+ real(dp),intent(inout), optional :: vtrial(nfft,nspden)
!Local variables-------------------------------
!scalars
@@ -482,7 +482,7 @@ subroutine wvl_tail_corrections(dtset, e
!Arguments ------------------------------------
!scalars
- real(dp),intent(out) :: etotal
+ real(dp),intent(inout) :: etotal
type(MPI_type),intent(in) :: mpi_enreg
type(dataset_type),intent(in) :: dtset
type(energies_type),intent(inout) :: energies
diff -uprN spack-src.org/src/67_common/m_mklocl_realspace.F90 spack-src/src/67_common/m_mklocl_realspace.F90
--- spack-src.org/src/67_common/m_mklocl_realspace.F90 2021-03-11 13:52:53.000000000 +0900
+++ spack-src/src/67_common/m_mklocl_realspace.F90 2021-03-11 14:06:53.000000000 +0900
@@ -1703,7 +1703,7 @@ subroutine local_forces_wvl(iproc,natom,
!arrays
real(dp),intent(in) :: rxyz(3,natom)
real(dp),dimension(*),intent(in) :: rho,pot
- real(dp),intent(out) :: floc(3,natom)
+ real(dp),intent(inout) :: floc(3,natom)
!Local variables -------------------------
#if defined HAVE_BIGDFT
diff -uprN spack-src.org/src/67_common/mkcore_wvl.F90 spack-src/src/67_common/mkcore_wvl.F90
--- spack-src.org/src/67_common/mkcore_wvl.F90 2021-03-11 13:52:53.000000000 +0900
+++ spack-src/src/67_common/mkcore_wvl.F90 2021-03-11 14:06:53.000000000 +0900
@@ -138,7 +138,7 @@ subroutine mkcore_wvl(atindx1,corstr,grx
integer,intent(in) :: atindx1(natom),nattyp(ntypat)
real(dp),intent(in) :: rprimd(3,3),xccc1d(n1xccc,6,ntypat),xcccrc(ntypat),xred(3,natom)
real(dp),intent(in),target :: vxc(nfft,nspden)
- real(dp),intent(out) :: corstr(6),grxc(3,natom)
+ real(dp),intent(inout) :: corstr(6),grxc(3,natom)
real(dp),intent(inout) :: xccc3d(n3xccc)
type(pawrad_type),intent(in) :: pawrad(:)
type(pawtab_type),intent(in) :: pawtab(:)
@@ -587,8 +587,8 @@ subroutine mkcore_wvl_old(atindx1,corstr
real(dp),intent(in) :: psppar(0:4,0:6,ntypat),rprimd(3,3)
real(dp),intent(in)::xred(3,natom)
real(dp),intent(in)::vxc(nfft,nspden)
- real(dp),intent(out)::xccc3d(n3xccc)
- real(dp),intent(out) :: corstr(6),dyfrx2(3,3,natom),grxc(3,natom)
+ real(dp),intent(inout)::xccc3d(n3xccc)
+ real(dp),intent(inout) :: corstr(6),dyfrx2(3,3,natom),grxc(3,natom)
type(pawtab_type),intent(in) :: pawtab(ntypat)
type(pawrad_type),intent(in) :: pawrad(ntypat)
diff -uprN spack-src.org/src/98_main/abinit.F90 spack-src/src/98_main/abinit.F90
--- spack-src.org/src/98_main/abinit.F90 2021-03-11 13:52:55.000000000 +0900
+++ spack-src/src/98_main/abinit.F90 2021-03-11 14:06:53.000000000 +0900
@@ -261,7 +261,7 @@ program abinit
open(unit=ab_out,file=filnam(2),form='formatted',status='new', action="write", iomsg=message, iostat=ios)
#endif
ABI_CHECK(ios == 0, message)
- rewind (unit=ab_out)
+! rewind (unit=ab_out)
codename='ABINIT'//repeat(' ',18)
call herald(codename,abinit_version,ab_out)
call herald(codename,abinit_version,std_out)
diff -ru spack-src.org/config/specs/corelibs.conf spack-src/config/specs/corelibs.conf
--- spack-src.org/config/specs/corelibs.conf 2021-10-14 11:14:26.000000000 +0900
+++ spack-src/config/specs/corelibs.conf 2021-10-14 11:19:29.000000000 +0900
@@ -242,7 +242,7 @@
dependencies = gpu
[68_rsprc]
-dependencies = bigdft
+dependencies = bigdft netcdf
[69_wfdesc]
abirules = no
diff -ru spack-src.org/src/68_rsprc/Makefile.am spack-src/src/68_rsprc/Makefile.am
--- spack-src.org/src/68_rsprc/Makefile.am 2021-10-14 11:15:36.000000000 +0900
+++ spack-src/src/68_rsprc/Makefile.am 2021-10-14 11:20:13.000000000 +0900
@@ -36,6 +36,7 @@
@src_53_ffts_incs@ \
@src_incs_incs@ \
@lib_bigdft_incs@ \
+ @lib_netcdf_incs@ \
@fallbacks_incs@ \
@abi_extra_incs@ \
@fc_mod_incs@
diff -u spack-src/src/68_rsprc/Makefile.in.org spack-src/src/68_rsprc/Makefile.am
--- spack-src/src/68_rsprc/Makefile.in.org 2021-11-05 14:40:10.000000000 +0900
+++ spack-src/src/68_rsprc/Makefile.in 2021-11-05 14:43:22.000000000 +0900
@@ -845,6 +845,7 @@
@src_53_ffts_incs@ \
@src_incs_incs@ \
@lib_bigdft_incs@ \
+ @lib_netcdf_incs@ \
@fallbacks_incs@ \
@abi_extra_incs@ \
@fc_mod_incs@
|
