diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch')
| -rw-r--r-- | var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch | 352 |
1 files changed, 352 insertions, 0 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..bc179c7cd2 --- /dev/null +++ b/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch @@ -0,0 +1,352 @@ +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) |