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abinit: fix build with Fujitsu compilers (#21213)

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Tomoki, Karatsu 2021-02-01 23:03:03 +09:00 committed by GitHub
parent 260706c186
commit 6feb697b62
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GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 304 additions and 3 deletions
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215
var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch Normal file
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@ -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)

16
var/spack/repos/builtin/packages/abinit/package.py
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@ -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 @@ def configure_args(self):
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')
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}/mpifc'.format(spec['mpi'].prefix.bin))
oapp('MPIFC={0}'.format(spec['mpi'].mpifc))
if '~wannier90' in spec:
oapp('--with-dft-flavor=atompaw+libxc')
@ -174,6 +182,10 @@ def configure_args(self):
# 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):

74
var/spack/repos/builtin/packages/abinit/rm_march_settings.patch Normal file
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@ -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]
;;