quantum-expresso: fix for Fujitsu compiler (#21368)
This commit is contained in:
Toyohisa Kameyama
GitHub
parent
371247c14a
commit
c175c05af9
5 changed files with 98 additions and 0 deletions
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@ -0,0 +1,10 @@
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--- spack-src/install/extlibs_makefile.org 2021-01-22 10:11:00.527343202 +0900
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+++ spack-src/install/extlibs_makefile 2021-01-22 10:15:24.319956918 +0900
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@@ -89,6 +89,7 @@
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mkdir ../FoX; \
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(gzip -dc ../archive/fox.tgz | (cd ../FoX; tar -xvf -)); \
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cd ../FoX/fox/; export FC=$(F90); export FCFLAGS="$(FOX_FLAGS)"; \
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+ sed -i 's/"-out " "-o "/"-o " "-out "/' configure; \
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./configure --prefix=$(TOPDIR)/FoX ;\
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$(MAKE) install; cd ../; rm -fr fox;fi
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# ELPA
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@ -0,0 +1,11 @@
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--- spack-src/PHonon/Gamma/dgradcorr.f90.org 2021-01-27 16:41:04.692204340 +0900
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+++ spack-src/PHonon/Gamma/dgradcorr.f90 2021-01-27 16:44:03.877839298 +0900
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@@ -22,7 +22,7 @@
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REAL(DP), INTENT(IN) :: rho (dfft%nnr, nspin), grho (3, dfft%nnr, nspin), &
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g (3, dfft%ngm)
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- REAL(DP), INTENT(OUT):: drho (dfft%nnr,nspin),&
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+ REAL(DP), INTENT(IN):: drho (dfft%nnr,nspin),&
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dvxc_rr(dfft%nnr, nspin, nspin), dvxc_sr (dfft%nnr, nspin, nspin), &
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dvxc_ss (dfft%nnr,nspin, nspin), dvxc_s (dfft%nnr, nspin, nspin)
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REAL(DP), INTENT(INOUT) :: dvxc (dfft%nnr, nspin)
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@ -0,0 +1,23 @@
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--- spack-src/install/configure.org 2021-01-22 12:21:20.196915072 +0900
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+++ spack-src/install/configure 2021-01-22 12:24:47.562530103 +0900
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@@ -3127,6 +3127,7 @@
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pgf_version=`$mpif90 -V 2>&1 | grep "^pgf"`
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gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
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nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
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+ frt_version=`$mpif90 -v 2>&1 | grep "Fujitsu Fortran Compiler"`
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xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
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#
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if test "$ifort_version" != ""
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@@ -3160,6 +3161,12 @@
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echo "${ECHO_T}xlf (version unknonw)"
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f90_in_mpif90="xlf"
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try_dflags="-D__XLF"
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+ elif test "$frt_version" != ""
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+ then
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+ version=`echo $frt_version | cut -d" " -f 5`
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+ echo "${ECHO_T}frt $version"
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+ f90_in_mpif90="frt"
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+ try_foxflags="-D__FUJITSU"
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else
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echo "${ECHO_T}unknown, assuming gfortran"
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f90_in_mpif90="gfortran"
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@ -0,0 +1,23 @@
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--- spack-src/install/configure.org 2021-01-15 09:27:53.000000000 +0900
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+++ spack-src/install/configure 2021-01-15 09:26:53.000000000 +0900
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@@ -3200,6 +3200,7 @@
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nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
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xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
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armflang_version=`$mpif90 -v 2>&1 | grep "Arm C/C++/Fortran Compiler version"`
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+ frt_version=`$mpif90 -v 2>&1 | grep "Fujitsu Fortran Compiler"`
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#
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if test "$ifort_version" != ""
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then
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@@ -3237,6 +3238,12 @@
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f90_minor_version=`echo $version | cut -d. -f2`
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f90_in_mpif90="armflang"
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try_foxflags="-D__PGI"
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+ elif test "$frt_version" != ""
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+ then
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+ version=`echo $frt_version | cut -d" " -f 5`
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+ echo "${ECHO_T}frt $version"
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+ f90_in_mpif90="frt"
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+ try_foxflags="-D__FUJITSU"
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else
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echo "${ECHO_T}unknown, assuming gfortran"
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f90_in_mpif90="gfortran"
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@ -226,6 +226,16 @@ class QuantumEspresso(Package):
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patch('https://gitlab.com/QEF/q-e/-/commit/cf1fedefc20d39f5cd7551ded700ea4c77ad6e8f.diff',
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sha256='8f179663a8d031aff9b1820a32449942281195b6e7b1ceaab1f729651b43fa58',
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when='+patch@6.6')
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# QE 6.5 INTENT(OUT) without settig value in tetra_weights_only(..., ef):
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# For Fujitsu compiler
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patch('https://gitlab.com/QEF/q-e/-/commit/8f096b53e75026701c681c508e2c24a9378c0950.diff',
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sha256='f4f1cce4182b57ac797c8f6ec8460fe375ee96385fcd8f6a61e1460bc957eb67',
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when='+patch@6.5')
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# QE 6.5 Fix INTENT
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# For Fujitsu compiler
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patch('https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff',
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sha256='b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c',
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when='+patch@6.5')
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# QE 6.3 requires multiple patches to fix MKL detection
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# There may still be problems on Mac with MKL detection
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patch('https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff',
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@ -244,9 +254,28 @@ class QuantumEspresso(Package):
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sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f',
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when='+patch@6.4.1:6.5.0')
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# QE 6.4.1 Fix intent for Fujitsu compiler
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patch('fj-intent.6.4.1.patch', when='+patch@6.4.1')
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# QE 6.4.1 Fix intent
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patch('https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff',
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sha256='b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c',
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when='+patch@6.4.1')
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# QE 6.4.1 Small fixes for XLF compilation
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patch('https://gitlab.com/QEF/q-e/-/commit/cf088926d68792cbaea48960c222e336a3965df6.diff',
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sha256='bbceba1fb08d01d548d4393bbcaeae966def13f75884268a0f84448457b8eaa3',
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when='+patch@6.4.1:6.5.0')
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# Configure updated to work with NVIDIA compilers
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patch('nvhpc.patch', when='@6.5 %nvhpc')
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# Configure updated to work with Fujitsu compilers
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patch('fj.6.5.patch', when='@6.5+patch %fj')
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patch('fj.6.6.patch', when='@6.6:6.7+patch %fj')
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# extlibs_makefile updated to work with fujitsu compilers
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patch('fj-fox.patch', when='+patch %fj')
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# Spurious problems running in parallel the Makefile
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# generated by the configure
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parallel = False
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@ -347,6 +376,8 @@ def install(self, spec, prefix):
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else:
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scalapack_option = 'yes'
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options.append('--with-scalapack={0}'.format(scalapack_option))
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scalapack_lib = spec['scalapack'].libs
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options.append('SCALAPACK_LIBS={0}'.format(scalapack_lib))
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if '+elpa' in spec:
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