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-rw-r--r--var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch215
-rw-r--r--var/spack/repos/builtin/packages/abinit/package.py18
-rw-r--r--var/spack/repos/builtin/packages/abinit/rm_march_settings.patch74
3 files changed, 304 insertions, 3 deletions
diff --git a/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch b/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch
new file mode 100644
index 0000000000..df9e6b4e17
--- /dev/null
+++ b/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch
@@ -0,0 +1,215 @@
+diff -uprN src/43_wvl_wrappers/m_abi2big.F90 src/43_wvl_wrappers/m_abi2big.F90
+--- src/43_wvl_wrappers/m_abi2big.F90 2019-01-17 20:49:35.000000000 +0900
++++ src/43_wvl_wrappers/m_abi2big.F90 2019-05-21 15:05:23.000000000 +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 src/43_wvl_wrappers/m_wvl_denspot.F90 src/43_wvl_wrappers/m_wvl_denspot.F90
+--- src/43_wvl_wrappers/m_wvl_denspot.F90 2019-01-17 20:49:32.000000000 +0900
++++ src/43_wvl_wrappers/m_wvl_denspot.F90 2019-05-21 15:06:21.000000000 +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 src/43_wvl_wrappers/m_wvl_wfs.F90 src/43_wvl_wrappers/m_wvl_wfs.F90
+--- src/43_wvl_wrappers/m_wvl_wfs.F90 2019-01-17 20:49:33.000000000 +0900
++++ src/43_wvl_wrappers/m_wvl_wfs.F90 2019-05-21 15:07:08.000000000 +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 src/52_fft_mpi_noabirule/m_fftw3.F90 src/52_fft_mpi_noabirule/m_fftw3.F90
+--- src/52_fft_mpi_noabirule/m_fftw3.F90 2019-01-17 20:49:35.000000000 +0900
++++ src/52_fft_mpi_noabirule/m_fftw3.F90 2019-05-21 15:14:52.000000000 +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 src/62_poisson/m_psolver.F90 src/62_poisson/m_psolver.F90
+--- src/62_poisson/m_psolver.F90 2019-01-17 20:49:26.000000000 +0900
++++ src/62_poisson/m_psolver.F90 2019-05-21 15:09:11.000000000 +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 src/62_wvl_wfs/m_wvl_psi.F90 src/62_wvl_wfs/m_wvl_psi.F90
+--- src/62_wvl_wfs/m_wvl_psi.F90 2019-01-17 20:49:14.000000000 +0900
++++ src/62_wvl_wfs/m_wvl_psi.F90 2019-05-21 15:10:51.000000000 +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 src/67_common/m_mklocl_realspace.F90 src/67_common/m_mklocl_realspace.F90
+--- src/67_common/m_mklocl_realspace.F90 2019-01-17 20:49:35.000000000 +0900
++++ src/67_common/m_mklocl_realspace.F90 2019-05-21 15:12:07.000000000 +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 src/67_common/mkcore_wvl.F90 src/67_common/mkcore_wvl.F90
+--- src/67_common/mkcore_wvl.F90 2019-01-17 20:49:30.000000000 +0900
++++ src/67_common/mkcore_wvl.F90 2019-05-21 15:13:04.000000000 +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 src/98_main/abinit.F90 src/98_main/abinit.F90
+--- src/98_main/abinit.F90 2019-01-17 20:49:35.000000000 +0900
++++ src/98_main/abinit.F90 2019-08-07 08:29:17.000000000 +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 --git a/var/spack/repos/builtin/packages/abinit/package.py b/var/spack/repos/builtin/packages/abinit/package.py
index 3804c2801e..d62ebe3bbd 100644
--- a/var/spack/repos/builtin/packages/abinit/package.py
+++ b/var/spack/repos/builtin/packages/abinit/package.py
@@ -94,6 +94,9 @@ class Abinit(AutotoolsPackage):
# conflicts('+elpa', when='~mpi')
# conflicts('+elpa', when='+scalapack')
+ patch('rm_march_settings.patch')
+ patch('fix_for_fujitsu.patch', level=0, when='%fj')
+
def configure_args(self):
spec = self.spec
@@ -114,10 +117,15 @@ class Abinit(AutotoolsPackage):
if '+mpi' in spec:
# MPI version:
# let the configure script auto-detect MPI support from mpi_prefix
- oapp('--with-mpi-prefix={0}'.format(spec['mpi'].prefix))
oapp('--enable-mpi=yes')
- oapp('--enable-mpi-io=yes')
- oapp('MPIFC={0}/mpifc'.format(spec['mpi'].prefix.bin))
+ if self.spec.satisfies('%fj'):
+ oapp('CC={0}'.format(spec['mpi'].mpicc))
+ oapp('CXX={0}'.format(spec['mpi'].mpicxx))
+ oapp('FC={0}'.format(spec['mpi'].mpifc))
+ else:
+ oapp('--with-mpi-prefix={0}'.format(spec['mpi'].prefix))
+ oapp('--enable-mpi-io=yes')
+ oapp('MPIFC={0}'.format(spec['mpi'].mpifc))
if '~wannier90' in spec:
oapp('--with-dft-flavor=atompaw+libxc')
@@ -174,6 +182,10 @@ class Abinit(AutotoolsPackage):
# dependencies, such as netcdf3 in this case.
oapp('--with-trio-flavor=none')
+ if self.spec.satisfies('%fj'):
+ oapp('FCFLAGS_MODDIR=-M{0}'.format(join_path(
+ self.stage.source_path, 'src/mods')))
+
return options
def check(self):
diff --git a/var/spack/repos/builtin/packages/abinit/rm_march_settings.patch b/var/spack/repos/builtin/packages/abinit/rm_march_settings.patch
new file mode 100644
index 0000000000..3511fd8d7d
--- /dev/null
+++ b/var/spack/repos/builtin/packages/abinit/rm_march_settings.patch
@@ -0,0 +1,74 @@
+--- spack-src/configure.org 2021-01-18 10:12:04.000000000 +0900
++++ spack-src/configure 2021-01-20 20:26:16.000000000 +0900
+@@ -17412,7 +17412,7 @@
+ case "${enable_optim}" in
+ aggressive)
+ enable_optim_opt="aggressive"
+- CFLAGS_OPTIM="-O3 -mtune=native -march=native"
++ CFLAGS_OPTIM="-O3 -mtune=native "
+ ;;
+ safe)
+ enable_optim_opt="safe"
+@@ -17420,7 +17420,7 @@
+ ;;
+ standard)
+ enable_optim_opt="standard"
+- CFLAGS_OPTIM="-O2 -mtune=native -march=native"
++ CFLAGS_OPTIM="-O2 -mtune=native "
+ ;;
+ esac # [case: enable_optim, indent: 2, item: True]
+ ;;
+@@ -17641,7 +17641,7 @@
+ case "${enable_optim}" in
+ aggressive)
+ enable_optim_opt="aggressive"
+- CXXFLAGS_OPTIM="-O3 -mtune=native -march=native"
++ CXXFLAGS_OPTIM="-O3 -mtune=native "
+ ;;
+ safe)
+ enable_optim_opt="safe"
+@@ -17649,7 +17649,7 @@
+ ;;
+ standard)
+ enable_optim_opt="standard"
+- CXXFLAGS_OPTIM="-O2 -mtune=native -march=native"
++ CXXFLAGS_OPTIM="-O2 -mtune=native "
+ ;;
+ esac # [case: enable_optim, indent: 2, item: True]
+ ;;
+@@ -17815,7 +17815,7 @@
+ case "${enable_optim}" in
+ aggressive)
+ enable_optim_opt="aggressive"
+- FCFLAGS_OPTIM="-O3 -mtune=native -march=native -faggressive-function-elimination -fstack-arrays"
++ FCFLAGS_OPTIM="-O3 -mtune=native -faggressive-function-elimination -fstack-arrays"
+ ;;
+ safe)
+ enable_optim_opt="safe"
+@@ -17823,7 +17823,7 @@
+ ;;
+ standard)
+ enable_optim_opt="standard"
+- FCFLAGS_OPTIM="-O2 -mtune=native -march=native"
++ FCFLAGS_OPTIM="-O2 -mtune=native "
+ ;;
+ esac # [case: enable_optim, indent: 4, item: True]
+ ;;
+@@ -17833,7 +17833,7 @@
+ case "${enable_optim}" in
+ aggressive)
+ enable_optim_opt="aggressive"
+- FCFLAGS_OPTIM="-O3 -mtune=native -march=native -funroll-loops -faggressive-function-elimination"
++ FCFLAGS_OPTIM="-O3 -mtune=native -funroll-loops -faggressive-function-elimination"
+ ;;
+ safe)
+ enable_optim_opt="safe"
+@@ -17841,7 +17841,7 @@
+ ;;
+ standard)
+ enable_optim_opt="standard"
+- FCFLAGS_OPTIM="-O2 -mtune=native -march=native"
++ FCFLAGS_OPTIM="-O2 -mtune=native "
+ ;;
+ esac # [case: enable_optim, indent: 4, item: True]
+ ;;