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NWChem: Open Source High-Performance Computational Chemistry
GitHub
commit
e8b338ffcf
7 changed files with 68 additions and 44 deletions
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@ -2145,6 +2145,7 @@ ifneq ($(TARGET),LINUX)
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GOTCLANG= $(shell $(_CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
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ifeq ($(GOTCLANG),1)
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COPTIONS += -fPIC
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COPTIONS += -Wno-deprecated-non-prototype
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endif
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GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
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@ -2772,7 +2773,10 @@ ifneq ($(TARGET),LINUX)
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ifeq ($(_FC),crayftn)
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# Jeff: Cray Fortran supports preprocessing as of version 8.2.2 (at least)
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# EXPLICITF = FALSE
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FOPTIONS += -hsystem_alloc -hoverindex
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FOPTIONS += -hoverindex
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FOPTIONS += -dC # fix rt-tddft hacking for derived types
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FOPTIONS += -ef # create f90 .mod
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LDOPTIONS += -hsystem_alloc
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# workaround for vectorization failures with cce 11
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FOPTIONS += -hfp1
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ifdef BUILD_OPENBLAS
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@ -27,6 +27,7 @@ patch -p0 -s -N < ../makesys.patch
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# patch for pgi/nvfortran missing -march=armv8
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patch -p0 -s -N < ../arm64_fopt.patch
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patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch
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patch -p0 -s -N < ../crayftn.patch
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if [[ -z "${FORCETARGET}" ]]; then
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FORCETARGET=" "
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UNAME_S=$(uname -s)
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@ -111,20 +112,21 @@ if [[ ${FC} == ftn ]]; then
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# echo ' '
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# echo 'openblas installation not ready for crayftn '
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# echo ' '
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if ! [ -x "$(command -v gfortran)" ]; then
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echo " please load the gcc module (not prgenv)"
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echo " by executing"
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echo " module load gcc "
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echo " "
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exit 1
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fi
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FC=gfortran
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CCORG=${CC}
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CC=clang
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export PATH=/opt/cray/pe/cce/default/cce-clang/x86_64/bin:$PATH
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FORCETARGET+=' FC=gfortran CC=clang '
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# if ! [ -x "$(command -v gfortran)" ]; then
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# echo " please load the gcc module (not prgenv)"
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# echo " by executing"
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# echo " module load gcc "
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# echo " "
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# exit 1
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# fi
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# FC=gfortran
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# CCORG=${CC}
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# CC=clang
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# export PATH=/opt/cray/pe/cce/default/cce-clang/x86_64/bin:$PATH
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# FORCETARGET+=' FC=gfortran CC=clang '
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# exit 1
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# exit 1
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# exit 1
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_FC=crayftn
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fi
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fi
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if [[ -n ${FC} ]] && [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then
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@ -134,6 +136,9 @@ if [[ -n ${FC} ]] && [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} ==
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elif [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]] || [[ "${FC}" == "amdflang" ]]; then
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FORCETARGET+=' F_COMPILER=FLANG '
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LAPACK_FPFLAGS_VAL=" -O1 -g -Kieee"
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elif [[ "${_FC}" == "crayftn" ]] ; then
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# FORCETARGET+=' F_COMPILER=FLANG '
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LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
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elif [[ -n ${FC} ]] && [[ "${FC}" == "pgf90" ]] || [[ "${FC}" == "nvfortran" ]]; then
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FORCETARGET+=' F_COMPILER=PGI '
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if [[ "${FC}" == "nvfortran" ]]; then
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@ -222,7 +227,7 @@ if [[ ! -z "${USE_OPENMP}" ]]; then
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fi
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GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
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MYMAKE=make
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MAKEJ=" -j4"
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MAKEJ=" -j3 "
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if [[ "${GOTFREEBSD}" == 1 ]]; then
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MAKEJ=" "
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MYMAKE=gmake
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@ -240,7 +245,9 @@ else
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$MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
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fi
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if [[ "$?" != "0" ]]; then
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tail -500 openblas.log
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echo error code '$?'
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ls -l openblas.log
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tail -n 500 openblas.log
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echo " "
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echo "OpenBLAS compilation failed"
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echo " "
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@ -248,6 +255,9 @@ if [[ "$?" != "0" ]]; then
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fi
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mkdir -p ../../lib
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if [[ "${_FC}" == "crayftn" ]] ; then
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cd lapack-netlib/SRC; ar rUv ../../libopenblas*-*.a la_constants.o ;cd ../..
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fi
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if [[ $(uname -s) == "Linux" ]]; then
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if [ -x "$(command -v xx-info)" ]; then
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MYSTRIP=$(xx-info)-strip
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10
src/libext/openblas/crayftn.patch
Normal file
10
src/libext/openblas/crayftn.patch
Normal file
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@ -0,0 +1,10 @@
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--- Makefile.system.org 2023-07-26 19:26:30.000000000 -0700
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+++ Makefile.system 2023-07-26 19:26:54.000000000 -0700
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@@ -1323,6 +1323,7 @@
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ifeq ($(F_COMPILER), CRAY)
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CCOMMON_OPT += -DF_INTERFACE_INTEL
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FCOMMON_OPT += -hnopattern
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+FCOMMON_OPT += -ef
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ifdef INTERFACE64
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ifneq ($(INTERFACE64), 0)
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FCOMMON_OPT += -s integer64
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@ -22,7 +22,7 @@ c
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double precision mp2y, scfy
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double precision mp2z, scfz
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double precision ndip(3)
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logical ga_create_atom_blocked
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integer ga_create_atom_blocked
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external ga_create_atom_blocked
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integer geom
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c
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@ -665,11 +665,11 @@ c
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& cstatus,
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& fstatus
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3 format(/
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$ ' heap = ', i10,' doubles',' = ',f8.1,' Mbytes',/,
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$ ' stack = ', i10,' doubles',' = ',f8.1,' Mbytes',/,
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$ ' global = ', i10,' doubles',' = ',f8.1,' Mbytes',
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$ ' heap = ', i12,' doubles',' = ',f10.1,' Mbytes',/,
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$ ' stack = ', i12,' doubles',' = ',f10.1,' Mbytes',/,
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$ ' global = ', i12,' doubles',' = ',f10.1,' Mbytes',
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& ' ',A,/,
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$ ' total = ', i10,' doubles',' = ',f8.1,' Mbytes',/,
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$ ' total = ', i12,' doubles',' = ',f10.1,' Mbytes',/,
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$ ' verify = ', a3,/,
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$ ' hardfail = ', a3,//)
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c
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@ -464,7 +464,7 @@ c DM in last position is the scf DM
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enddo
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elseif (adft) then
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call adft_reduce(nbf_xc, nctrs, int_mb(icetobfr), tmat, ipol,
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& dbl_mb(irdens_atom), nbf_xc_mxnbf_ce)
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& dbl_mb(irdens_atom))
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else
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call util_ga_mat_reduce(nbf_ao, nctrs, int_mb(icetobfr), g_dens,
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& ipol, dbl_mb(irdens_atom), 'absmax',
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@ -1044,25 +1044,3 @@ c
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return
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end
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subroutine adft_reduce(nbf, nat, cetobfr, coef, ipol, rdens_atom)
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implicit none
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integer nbf, nat, ipol, mxnbf
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integer cetobfr(2,nat)
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double precision rdens_atom(nat,nat,ipol),coef(nbf,ipol)
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double precision dabsmax
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external dabsmax
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integer iat,istart,iend
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rdens_atom(:,:,:) = 0d0
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do iat=1,nat
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istart = cetobfr(1,iat)
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iend = cetobfr(2,iat)
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rdens_atom(1,iat,1) = dabsmax(iend-istart+1,coef(istart,1))
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if (ipol.gt.1) then
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rdens_atom(1,iat,2) = dabsmax(iend-istart+1,coef(istart,2))
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endif
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enddo
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end
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@ -327,5 +327,27 @@ c
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enddo
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return
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end
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subroutine adft_reduce(nbf, nat, cetobfr, coef, ipol, rdens_atom)
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implicit none
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integer nbf, nat, ipol, mxnbf
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integer cetobfr(2,nat)
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double precision rdens_atom(nat,nat,ipol),coef(nbf,ipol)
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double precision dabsmax
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external dabsmax
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integer iat,istart,iend
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rdens_atom(:,:,:) = 0d0
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do iat=1,nat
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istart = cetobfr(1,iat)
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iend = cetobfr(2,iat)
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rdens_atom(1,iat,1) = dabsmax(iend-istart+1,coef(istart,1))
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if (ipol.gt.1) then
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rdens_atom(1,iat,2) = dabsmax(iend-istart+1,coef(istart,2))
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endif
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enddo
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end
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C>
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C> @}
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