From 55c1e76408fb9609e339b3f601fcf7e03564fa6a Mon Sep 17 00:00:00 2001 From: m-shunji <76516098+m-shunji@users.noreply.github.com> Date: Wed, 10 Mar 2021 17:58:38 +0900 Subject: abinit: updated patch for Fujitsu compilers (#22009) --- .../builtin/packages/abinit/fix_for_fujitsu.patch | 85 ++++++++++++---------- var/spack/repos/builtin/packages/abinit/package.py | 5 +- 2 files changed, 52 insertions(+), 38 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 index df9e6b4e17..3df7dc6a27 100644 --- a/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch +++ b/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch @@ -1,6 +1,17 @@ -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 +diff -uprN spack-src.org/configure spack-src/configure +--- spack-src.org/configure 2019-01-17 20:37:58.000000000 +0900 ++++ spack-src/configure 2021-02-26 09:01:06.656123015 +0900 +@@ -14655,6 +14655,7 @@ $as_echo "$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 +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 2019-01-17 20:49:35.000000000 +0900 ++++ spack-src/src/43_wvl_wrappers/m_abi2big.F90 2021-02-26 09:01:06.657122997 +0900 @@ -1333,10 +1333,10 @@ subroutine wvl_setngfft(me_wvl, mgfft, n !Arguments ------------------------------------ @@ -14,9 +25,9 @@ diff -uprN src/43_wvl_wrappers/m_abi2big.F90 src/43_wvl_wrappers/m_abi2big.F90 !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 +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 2019-01-17 20:49:32.000000000 +0900 ++++ spack-src/src/43_wvl_wrappers/m_wvl_denspot.F90 2021-02-26 09:01:06.657122997 +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 @@ -26,9 +37,9 @@ diff -uprN src/43_wvl_wrappers/m_wvl_denspot.F90 src/43_wvl_wrappers/m_wvl_densp 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 +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 2019-01-17 20:49:33.000000000 +0900 ++++ spack-src/src/43_wvl_wrappers/m_wvl_wfs.F90 2021-02-26 09:01:06.657122997 +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 @@ -38,9 +49,9 @@ diff -uprN src/43_wvl_wrappers/m_wvl_wfs.F90 src/43_wvl_wrappers/m_wvl_wfs.F90 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 +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 2019-01-17 20:49:35.000000000 +0900 ++++ spack-src/src/52_fft_mpi_noabirule/m_fftw3.F90 2021-02-26 09:01:06.658122980 +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 @@ -95,9 +106,9 @@ diff -uprN src/52_fft_mpi_noabirule/m_fftw3.F90 src/52_fft_mpi_noabirule/m_fftw3 !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 +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 2019-01-17 20:49:26.000000000 +0900 ++++ spack-src/src/62_poisson/m_psolver.F90 2021-02-26 09:01:06.659122963 +0900 @@ -118,7 +118,7 @@ subroutine psolver_rhohxc(enhartr, enxc, integer,intent(in) :: usexcnhat,usepaw,xclevel real(dp),intent(in) :: rprimd(3,3) @@ -133,9 +144,9 @@ diff -uprN src/62_poisson/m_psolver.F90 src/62_poisson/m_psolver.F90 !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 +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 2019-01-17 20:49:14.000000000 +0900 ++++ spack-src/src/62_wvl_wfs/m_wvl_psi.F90 2021-02-26 09:01:06.659122963 +0900 @@ -248,16 +248,16 @@ subroutine wvl_psitohpsi(alphamix,eexctX !scalars integer, intent(in) :: me, nproc, itrp, iter, iscf, natom, nfft, nspden @@ -166,21 +177,9 @@ diff -uprN src/62_wvl_wfs/m_wvl_psi.F90 src/62_wvl_wfs/m_wvl_psi.F90 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 +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 2019-01-17 20:49:30.000000000 +0900 ++++ spack-src/src/67_common/mkcore_wvl.F90 2021-02-26 09:01:06.660122945 +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) @@ -200,10 +199,22 @@ diff -uprN src/67_common/mkcore_wvl.F90 src/67_common/mkcore_wvl.F90 + 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 + +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 2019-01-17 20:49:35.000000000 +0900 ++++ spack-src/src/67_common/m_mklocl_realspace.F90 2021-02-26 09:01:06.659122963 +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/98_main/abinit.F90 spack-src/src/98_main/abinit.F90 +--- spack-src.org/src/98_main/abinit.F90 2019-01-17 20:49:35.000000000 +0900 ++++ spack-src/src/98_main/abinit.F90 2021-02-26 09:01:06.660122945 +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 diff --git a/var/spack/repos/builtin/packages/abinit/package.py b/var/spack/repos/builtin/packages/abinit/package.py index d62ebe3bbd..3500798a38 100644 --- a/var/spack/repos/builtin/packages/abinit/package.py +++ b/var/spack/repos/builtin/packages/abinit/package.py @@ -95,7 +95,10 @@ class Abinit(AutotoolsPackage): # conflicts('+elpa', when='+scalapack') patch('rm_march_settings.patch') - patch('fix_for_fujitsu.patch', level=0, when='%fj') + + # 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') def configure_args(self): -- cgit v1.2.3-70-g09d2