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abinit: Add version 9.6.1 and support fujitsu compiler and fujitsu-fftw. (#28474)

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* abinit: Add version 9.6.1 and support fujitsu compiler and fujitsu-fftw.
* fix conflicts +openmp.
* Add openmp conflicts.
This commit is contained in:
Toyohisa Kameyama 2022-02-18 08:42:49 +09:00 committed by GitHub
parent b3f5f55f95
commit b768fb85c6
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 636 additions and 14 deletions
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34
var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch
View File

@ -350,3 +350,37 @@ diff -uprN spack-src.org/src/98_main/abinit.F90 spack-src/src/98_main/abinit.F90
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@

569
var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.v9.patch Normal file
View File

@ -0,0 +1,569 @@
diff --git a/configure b/configure
--- a/configure 2021-04-30 18:25:20.000000000 +0900
+++ b/configure 2021-10-14 16:05:13.000000000 +0900
@@ -13019,6 +13019,30 @@
# Do some sanity checking of the arguments
+ cc_info_string=`${CC} --version 2>&1 | grep 'FCC'`
+ abi_result=$cc_info_string
+ if test "${abi_result}" = ""; then
+ abi_result="no"
+ cc_info_string=""
+ abi_cc_vendor="unknown"
+ abi_cc_version="unknown"
+ else
+
+$as_echo "#define CC_FUJITSU 1" >>confdefs.h
+
+ abi_cc_vendor="fujitsu"
+ abi_cc_version=`echo "${abi_result}" | sed -e 's/[^0-9]*\([0-9]\)/\1/' -e 's/ .*$//'`
+ if test "${abi_cc_version}" = "${abi_result}"; then
+ abi_cc_version="unknown"
+ fi
+ abi_result="yes"
+ fi
+
+ fi
+ if test "${abi_cc_vendor}" = "unknown"; then
+
+ # Do some sanity checking of the arguments
+
cc_info_string=`${CC} --version 2>/dev/null | head -n 1`
abi_result=`echo "${cc_info_string}" | grep '[Cc]lang'`
if test "${abi_result}" = ""; then
@@ -13891,6 +13915,30 @@
# Do some sanity checking of the arguments
+ cxx_info_string=`${CXX} --version 2>&1|grep 'FCC'`
+ abi_result=$cxx_info_string
+ if test "${abi_result}" = ""; then
+ abi_result="no"
+ cxx_info_string=""
+ abi_cxx_vendor="unknown"
+ abi_cxx_version="unknown"
+ else
+
+$as_echo "#define CXX_FUJITSU 1" >>confdefs.h
+
+ abi_cxx_vendor="fujitsu"
+ abi_cxx_version=`echo "${abi_result}" | sed -e 's/[^0-9]*\([0-9]\)/\1/' -e 's/ .*$//'`
+ if test "${abi_cxx_version}" = "${abi_result}"; then
+ abi_cxx_version="unknown"
+ fi
+ abi_result="yes"
+ fi
+
+ fi
+ if test "${abi_cxx_vendor}" = "unknown"; then
+
+ # Do some sanity checking of the arguments
+
cxx_info_string=`${CXX} --version 2>/dev/null | head -n 1`
abi_result=`echo "${cxx_info_string}" | grep '[Cc]lang'`
if test "${abi_result}" = ""; then
@@ -14697,6 +14745,32 @@
fi
echo "${fc_info_string}" >>"${tmp_fc_info_file}"
+ if test "${abi_fc_vendor}" = "unknown"; then
+
+ # Do some sanity checking of the arguments
+
+ fc_info_string=`${FC} --version 2>&1 | head -n 1 `
+ abi_result=`echo "${fc_info_string}" | grep 'FRT'`
+ if test "${abi_result}" = ""; then
+ abi_result="no"
+ fc_info_string=""
+ abi_fc_vendor="unknown"
+ abi_fc_version="unknown"
+ else
+
+$as_echo "#define FC_FUJITSU 1" >>confdefs.h
+
+ abi_fc_vendor="fujitsu"
+ abi_fc_version=`echo "${abi_result}" | sed -e 's/[^0-9]*\([0-9]\)/\1/' -e 's/ .*$//'`
+ if test "${abi_fc_version}" = "${abi_result}"; then
+ abi_fc_version="unknown"
+ fi
+ abi_result="yes"
+ fi
+
+ fi
+ echo "${fc_info_string}" >>"${tmp_fc_info_file}"
+
if test "${abi_fc_vendor}" = "unknown"; then
# Do some sanity checking of the arguments
@@ -15049,6 +15123,7 @@
# 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
@@ -15157,6 +15232,7 @@
# 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
@@ -15982,6 +16058,13 @@
openmp='-qopenmp'
CFLAGS_PIC='-fPIC'
;;
+ fujitsu)
+ abi_cc_vendor_hnt="fujitsu"
+ abi_cc_version_hnt="default"
+ abi_sys_spec_hnt="default"
+ CFLAGS_PIC='-fPIC'
+ CFLAGS_HINTS='-fopenmp'
+ ;;
llvm)
abi_cc_vendor_hnt="llvm"
abi_cc_version_hnt="default"
@@ -16050,6 +16133,12 @@
CXX_LDFLAGS_HINTS='-static-libgcc -static-intel'
CXXFLAGS_PIC='-fPIC'
;;
+ fujitsu)
+ abi_cxx_vendor_hnt="fujitsu"
+ abi_cxx_version_hnt="default"
+ abi_sys_spec_hnt="default"
+ CXXFLAGS_PIC='-fPIC'
+ ;;
llvm)
abi_cxx_vendor_hnt="llvm"
abi_cxx_version_hnt="default"
@@ -16222,6 +16311,27 @@
FCFLAGS_HINTS='-Mextend'
FC_LDFLAGS_HINTS=''
;;
+ fujitsu)
+ abi_fc_vendor_hnt="fujitsu"
+ abi_sys_spec_hnt="default"
+ FCFLAGS_FIXEDFORM='-Fixed -X7'
+ FCFLAGS_FREEFORM='-Free -X9'
+ FCFLAGS_MODDIR='-M ../mods'
+ FCFLAGS_PIC='-KPIC'
+ FC_LDFLAGS_HINTS=''
+ case "${abi_fc_version}" in
+ 4.*)
+ abi_fc_version_hnt="4.x"
+ FCFLAGS_OPENMP='-Kopenmp'
+ FCFLAGS_HINTS=''
+ ;;
+ *)
+ abi_fc_version_hnt="default"
+ FCFLAGS_HINTS='-Am -Ee -Ep'
+ FCFLAGS_OPENMP='--openmp'
+ ;;
+ esac
+ ;;
esac # [case: abi_fc_vendor, indent: 0, item: True]
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: ${abi_fc_vendor_hnt}/${abi_fc_version_hnt}/${abi_sys_spec_hnt}" >&5
@@ -16878,6 +16988,25 @@
;;
esac # [case: abi_optim_flavor, indent: 2, item: True]
;;
+ fujitsu)
+ abi_cc_vendor_opt="fujitsu"
+ abi_cc_version_opt="default"
+ abi_cpu_spec_opt="default"
+ case "${abi_optim_flavor}" in
+ safe)
+ abi_optim_flavor_opt="safe"
+ CFLAGS_OPTIM="-O2"
+ ;;
+ standard)
+ abi_optim_flavor_opt="standard"
+ CFLAGS_OPTIM="-O2"
+ ;;
+ aggressive)
+ abi_optim_flavor_opt="aggressive"
+ CFLAGS_OPTIM="-Kfast"
+ ;;
+ esac # [case: abi_optim_flavor, indent: 2, item: True]
+ ;;
llvm)
abi_cc_vendor_opt="llvm"
abi_cc_version_opt="default"
@@ -17031,6 +17160,25 @@
;;
esac # [case: abi_optim_flavor, indent: 2, item: True]
;;
+ fujitsu)
+ abi_cxx_vendor_opt="fujitsu"
+ abi_cxx_version_opt="default"
+ abi_cpu_spec_opt="default"
+ case "${abi_optim_flavor}" in
+ safe)
+ abi_optim_flavor_opt="safe"
+ CXXFLAGS_OPTIM="-O2"
+ ;;
+ standard)
+ abi_optim_flavor_opt="standard"
+ CXXFLAGS_OPTIM="-O2"
+ ;;
+ aggressive)
+ abi_optim_flavor_opt="aggressive"
+ CXXFLAGS_OPTIM="-Kfast"
+ ;;
+ esac # [case: abi_optim_flavor, indent: 2, item: True]
+ ;;
llvm)
abi_cxx_vendor_opt="llvm"
abi_cxx_version_opt="default"
@@ -17302,6 +17450,46 @@
;;
esac # [case: abi_optim_flavor, indent: 2, item: True]
;;
+ fujitsu)
+ abi_fc_vendor_opt="fujitsu"
+ abi_cpu_spec_opt="default"
+ case "${abi_fc_version}" in
+ 4.*)
+ abi_fc_version_opt="4.X"
+ case "${abi_optim_flavor}" in
+ safe)
+ abi_optim_flavor_opt="safe"
+ FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
+ ;;
+ standard)
+ abi_optim_flavor_opt="standard"
+ FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
+ ;;
+ aggressive)
+ abi_optim_flavor_opt="aggressive"
+ FCFLAGS_OPTIM="-Kfast -Koptmsg=2 -Nlst=t"
+ ;;
+ esac
+ ;;
+ *)
+ abi_fc_version_opt="default"
+ case "${abi_optim_flavor}" in
+ safe)
+ abi_optim_flavor_opt="safe"
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ ;;
+ standard)
+ abi_optim_flavor_opt="standard"
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ ;;
+ aggressive)
+ abi_optim_flavor_opt="aggressive"
+ FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+ ;;
+ esac
+ ;;
+ esac
+ ;;
esac # [case: abi_fc_vendor, indent: 0, item: True]
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: ${abi_fc_vendor_opt}/${abi_fc_version_opt}/${abi_cpu_spec_opt}" >&5
index 3174381..ac7118f 100644
diff --git a/shared/common/src/10_defs/defs_basis.F90 b/shared/common/src/10_defs/defs_basis.F90
--- a/shared/common/src/10_defs/defs_basis.F90
+++ b/shared/common/src/10_defs/defs_basis.F90
@@ -80,7 +80,7 @@ module defs_basis
! do not trim input strings and use character(len=500) :: msg
integer, parameter :: fnlen=264 ! maximum length of file name variables
- integer, parameter :: strlen=2000000 ! maximum length of input string
+ integer, parameter :: strlen=65000 ! maximum length of input string
! The input file used to run the code, set by parsefile.
! It will be added to the netcdf files in ntck_open_create
diff --git a/shared/common/src/14_hidewrite/m_cppopts_dumper.F90 b/shared/common/src/14_hidewrite/m_cppopts_dumper.F90
index 9bf19f4..79d94a9 100644
--- a/shared/common/src/14_hidewrite/m_cppopts_dumper.F90
+++ b/shared/common/src/14_hidewrite/m_cppopts_dumper.F90
@@ -89,6 +88,16 @@ subroutine dump_cpp_options(my_unit)
msg = ""
end if
#endif
+#if defined CC_FUJITSU
+ write(tmp,"(1x,a25)") "CC_FUJITSU"
+ msg = trim(msg)//trim(tmp)
+ msg_index = msg_index + 1
+ if ( mod(msg_index,3) == 0 ) then
+ msg = trim(msg)//ch10
+ write(my_unit,'(a)') msg
+ msg = ""
+ end if
+#endif
#if defined CC_GNU
write(tmp,"(1x,a25)") "CC_GNU"
msg = trim(msg)//trim(tmp)
@@ -149,6 +158,16 @@ subroutine dump_cpp_options(my_unit)
msg = ""
end if
#endif
+#if defined CXX_FUJITSU
+ write(tmp,"(1x,a25)") "CXX_FUJITSU"
+ msg = trim(msg)//trim(tmp)
+ msg_index = msg_index + 1
+ if ( mod(msg_index,3) == 0 ) then
+ msg = trim(msg)//ch10
+ write(my_unit,'(a)') msg
+ msg = ""
+ end if
+#endif
#if defined CXX_GNU
write(tmp,"(1x,a25)") "CXX_GNU"
msg = trim(msg)//trim(tmp)
@@ -259,6 +278,16 @@ subroutine dump_cpp_options(my_unit)
msg = ""
end if
#endif
+#if defined FC_FUJITSU
+ write(tmp,"(1x,a25)") "FC_FUJITSU"
+ msg = trim(msg)//trim(tmp)
+ msg_index = msg_index + 1
+ if ( mod(msg_index,3) == 0 ) then
+ msg = trim(msg)//ch10
+ write(my_unit,'(a)') msg
+ msg = ""
+ end if
+#endif
#if defined FC_GNU
write(tmp,"(1x,a25)") "FC_GNU"
msg = trim(msg)//trim(tmp)
diff --git a/src/43_wvl_wrappers/m_wvl_denspot.F90 b/src/43_wvl_wrappers/m_wvl_denspot.F90
index 18f8785..e06ac4a 100644
--- a/src/43_wvl_wrappers/m_wvl_denspot.F90
+++ b/src/43_wvl_wrappers/m_wvl_denspot.F90
@@ -88,7 +88,7 @@ subroutine wvl_denspot_set(den,gth_params,ixc,natom,nsppol,rprimd,wvl,&
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 --git a/src/43_wvl_wrappers/m_wvl_wfs.F90 b/src/43_wvl_wrappers/m_wvl_wfs.F90
index 4643fff..a1307da 100644
--- a/src/43_wvl_wrappers/m_wvl_wfs.F90
+++ b/src/43_wvl_wrappers/m_wvl_wfs.F90
@@ -96,7 +96,7 @@ subroutine wvl_wfs_set(alphadiis, spinmagntarget, kpt, me, natom, nband, nkpt, n
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 --git a/src/52_fft_mpi_noabirule/m_fftw3.F90 b/src/52_fft_mpi_noabirule/m_fftw3.F90
index bdeb0ce..8d4e0e3 100644
--- a/src/52_fft_mpi_noabirule/m_fftw3.F90
+++ b/src/52_fft_mpi_noabirule/m_fftw3.F90
@@ -4191,7 +4191,7 @@ subroutine fftw3_mpiback_wf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
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_FFTW3
!Local variables-------------------------------
@@ -4548,7 +4548,7 @@ subroutine fftw3_mpiforw_wf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
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
@@ -4896,7 +4896,7 @@ subroutine fftw3_mpiback(cplex,ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,
! 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
@@ -5197,7 +5197,7 @@ subroutine fftw3_mpiforw(cplex,ndat,n1,n2,n3,nd1,nd2,nd3,nd1eff,nd2proc,nd3proc,
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
@@ -6379,7 +6379,7 @@ subroutine fftw3_mpiback_manywf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
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_FFTW3
!Local variables-------------------------------
@@ -6733,7 +6733,7 @@ subroutine fftw3_mpiforw_manywf(cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc,&
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 --git a/src/62_poisson/m_psolver.F90 b/src/62_poisson/m_psolver.F90
index 1f4a20a..b4ba3cf 100644
--- a/src/62_poisson/m_psolver.F90
+++ b/src/62_poisson/m_psolver.F90
@@ -110,7 +110,7 @@ subroutine psolver_rhohxc(enhartr, enxc, envxc, icoulomb, ixc, &
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
@@ -120,8 +120,8 @@ subroutine psolver_rhohxc(enhartr, enxc, envxc, icoulomb, ixc, &
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
@@ -562,12 +562,12 @@ subroutine psolver_hartree(enhartr, hgrid, icoulomb, me, mpi_comm, nfft, ngfft,
!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 --git a/src/62_wvl_wfs/m_wvl_psi.F90 b/src/62_wvl_wfs/m_wvl_psi.F90
index 7eb4b9c..bcb3b08 100644
--- a/src/62_wvl_wfs/m_wvl_psi.F90
+++ b/src/62_wvl_wfs/m_wvl_psi.F90
@@ -234,16 +234,16 @@ subroutine wvl_psitohpsi(alphamix,eexctX, eexcu, ehart, ekin_sum, epot_sum, epro
!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
@@ -454,7 +454,7 @@ subroutine wvl_tail_corrections(dtset, energies, etotal, mpi_enreg, psps, wvl, x
!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 --git a/src/67_common/m_mklocl_realspace.F90 b/src/67_common/m_mklocl_realspace.F90
index 423dd4d..ba43c6e 100644
--- a/src/67_common/m_mklocl_realspace.F90
+++ b/src/67_common/m_mklocl_realspace.F90
@@ -1622,7 +1622,7 @@ subroutine local_forces_wvl(iproc,natom,rxyz,hxh,hyh,hzh,n1,n2,n3,n3pi,i3s,n1i,n
!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 --git a/src/67_common/mkcore_wvl.F90 b/src/67_common/mkcore_wvl.F90
index fc58fbc..6960e64 100644
--- a/src/67_common/mkcore_wvl.F90
+++ b/src/67_common/mkcore_wvl.F90
@@ -127,7 +127,7 @@ subroutine mkcore_wvl(atindx1,corstr,grxc,natom,nattyp,nfft,nspden,ntypat,n1xccc
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(:)
@@ -568,8 +568,8 @@ subroutine mkcore_wvl_old(atindx1,corstr,dyfrx2,geocode,grxc,h,natom,&
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 --git a/src/78_effpot/m_spmat_base.F90 b/src/78_effpot/m_spmat_base.F90
index be4e8b9..0590a33 100644
--- a/src/78_effpot/m_spmat_base.F90
+++ b/src/78_effpot/m_spmat_base.F90
@@ -113,7 +113,7 @@ contains
subroutine base_mat2d_t_mv(self, x, b)
class(base_mat2d_t), intent(in) :: self
real(dp), intent(in) :: x(self%ncol)
- real(dp), intent(out) :: b(self%nrow)
+ real(dp), intent(inout) :: b(self%nrow)
ABI_UNUSED_A(x)
ABI_UNUSED_A(b)
end subroutine base_mat2d_t_mv
diff --git a/src/78_effpot/m_spmat_csr.F90 b/src/78_effpot/m_spmat_csr.F90
index 389abd3..d5904e7 100644
--- a/src/78_effpot/m_spmat_csr.F90
+++ b/src/78_effpot/m_spmat_csr.F90
@@ -201,7 +201,7 @@ contains
subroutine CSR_mat_t_mv(self, x, b)
class(CSR_mat_t), intent(in):: self
real(dp), intent(in) :: x(self%ncol)
- real(dp), intent(out) :: b(self%nrow)
+ real(dp), intent(inout) :: b(self%nrow)
integer::irow, i1, i2, i
b(:)=0.0d0
!$OMP PARALLEL DO private(i, i1, i2)
diff --git a/src/78_effpot/m_spmat_dense.F90 b/src/78_effpot/m_spmat_dense.F90
index c861e47..a53b46f 100644
--- a/src/78_effpot/m_spmat_dense.F90
+++ b/src/78_effpot/m_spmat_dense.F90
@@ -114,7 +114,7 @@ contains
subroutine dense_mat_t_mv(self, x, b)
class(dense_mat_t), intent(in) :: self
real(dp), intent(in) :: x(self%ncol)
- real(dp), intent(out) :: b(self%nrow)
+ real(dp), intent(inout) :: b(self%nrow)
call dgemv("N", self%nrow, self%ncol, 1.0d0,self%mat , 2, x, 1, 0.0d0, b, 1)
end subroutine dense_mat_t_mv

43
var/spack/repos/builtin/packages/abinit/package.py
View File

@ -30,6 +30,7 @@ class Abinit(AutotoolsPackage):
homepage = 'https://www.abinit.org/'
url = 'https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz'
version('9.6.1', sha256='b6a12760fd728eb4aacca431ae12150609565bedbaa89763f219fcd869f79ac6')
version('9.4.2', sha256='d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc')
version('8.10.3', sha256='ed626424b4472b93256622fbb9c7645fa3ffb693d4b444b07d488771ea7eaa75')
version('8.10.2', sha256='4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73')
@ -99,10 +100,11 @@ class Abinit(AutotoolsPackage):
# need openmp threading for abinit+openmp
# TODO: The logic here can be reversed with the new concretizer. Instead of
# using `conflicts`, `depends_on` could be used instead.
for fftw in ['amdfftw', 'cray-fftw', 'fujitsu-fftw', 'fftw']:
conflicts('+openmp', when='^{0}~openmp'.format(fftw),
msg='Need to request {0} +openmp'.format(fftw))
mkl_message = 'Need to set dependent variant to threads=openmp'
conflicts('+openmp',
when='^fftw~openmp',
msg='Need to request fftw +openmp')
conflicts('+openmp',
when='^intel-mkl threads=none',
msg=mkl_message)
@ -113,13 +115,22 @@ class Abinit(AutotoolsPackage):
when='^intel-parallel-studio +mkl threads=none',
msg=mkl_message)
conflicts('+openmp',
when='^fujitsu-ssl2 ~parallel',
msg='Need to request fujitsu-ssl2 +parallel')
conflicts('~openmp',
when='^fujitsu-ssl2 +parallel',
msg='Need to request fujitsu-ssl2 ~parallel')
patch('rm_march_settings.patch', when='@:8')
patch('rm_march_settings_v9.patch', when='@9:')
# Fix detection of Fujitsu compiler
# Fix configure not to collect the option that causes an error
# Fix intent(out) and unnecessary rewind to avoid compile error
patch('fix_for_fujitsu.patch', when='%fj')
patch('fix_for_fujitsu.patch', when='@:8 %fj')
patch('fix_for_fujitsu.v9.patch', when='@9: %fj')
def configure_args(self):
@ -129,6 +140,10 @@ def configure_args(self):
options += self.with_or_without('libxml2')
oapp = options.append
if '@:8' in spec:
oapp('--enable-optim={0}'
.format(self.spec.variants['optimization-flavor'].value))
else:
oapp('--with-optim-flavor={0}'
.format(self.spec.variants['optimization-flavor'].value))
@ -184,6 +199,8 @@ def configure_args(self):
linalg_flavor = 'mkl'
elif '@9:' in spec and '^openblas' in spec:
linalg_flavor = 'openblas'
elif '@9:' in spec and '^fujitsu-ssl2' in spec:
linalg_flavor = 'openblas'
else:
linalg_flavor = 'custom'
@ -201,7 +218,7 @@ def configure_args(self):
if '^mkl' in spec:
fftflavor = 'dfti'
elif '^fftw' in spec:
else:
if '+openmp' in spec:
fftflavor, fftlibs = 'fftw3-threads', '-lfftw3_omp -lfftw3 -lfftw3f'
else:
@ -213,11 +230,11 @@ def configure_args(self):
if '^mkl' in spec:
oapp('--with-fft-incs={0}'.format(spec['fftw-api'].headers.cpp_flags))
oapp('--with-fft-libs={0}'.format(spec['fftw-api'].libs.ld_flags))
elif '^fftw' in spec:
else:
options.extend([
'--with-fft-incs={0}'.format(spec['fftw'].headers.cpp_flags),
'--with-fft-incs={0}'.format(spec['fftw-api'].headers.cpp_flags),
'--with-fft-libs=-L{0} {1}'.format(
spec['fftw'].prefix.lib, fftlibs),
spec['fftw-api'].prefix.lib, fftlibs),
])
else:
if '^mkl' in spec:
@ -225,11 +242,11 @@ def configure_args(self):
'FFT_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
'FFT_LIBs={0}'.format(spec['fftw-api'].libs.ld_flags),
])
elif '^fftw' in spec:
else:
options.extend([
'FFTW3_CPPFLAGS={0}'.format(spec['fftw'].headers.cpp_flags),
'FFTW3_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
'FFTW3_LIBS=-L{0} {1}'.format(
spec['fftw'].prefix.lib, fftlibs),
spec['fftw-api'].prefix.lib, fftlibs),
])
# LibXC library
@ -251,7 +268,9 @@ def configure_args(self):
# Since version 8, Abinit started to use netcdf4 + hdf5 and we have
# to link with the high level HDF5 library
options.extend([
'--with-netcdf-incs={0}'.format(netcdff.headers.cpp_flags),
'--with-netcdf-incs={0}'.format(
netcdfc.headers.cpp_flags + ' ' +
netcdff.headers.cpp_flags),
'--with-netcdf-libs={0}'.format(
netcdff.libs.ld_flags + ' ' + hdf5.libs.ld_flags
),