Merge pull request #893 from edoapra/flaccid-fraction

compilation updates

Author: nwchemgit

src/ccsd/ccsd_trpdrv.F

@@ -361,12 +361,15 @@ subroutine ccsd_getdjka(djka,
       integer av,klo,khi,j
 c
       integer k,l_kk,k_kk,lenk,start,end,iptr,i,startc
+      double precision mem_avail
       logical failed
 c
       start = 1 + (j-1)*nvir + (klo-1)*lnov
       end =  (j-1)*nvir + (khi)*lnov
       lenk=end-start+1
-      lenk=min(lenk,(ma_inquire_avail(MT_DBL)*66)/100)
+c protect from integer overflowing on 32bit archs
+      mem_avail=0.66d0*dble(ma_inquire_avail(MT_DBL))
+      lenk=min(lenk,int(mem_avail))
 crestrict to 5M to avoid OOMs
       lenk=min(lenk,5000000)
  1    continue

src/config/makefile.h

@@ -1,4 +1,5 @@
 
+
 # $Id$
 #
 
@@ -1321,8 +1322,7 @@ ifeq ($(TARGET),MACX64)
         USE_FLANG=1
     endif
     ifeq ($(USE_FLANG),1)
-        FLANG_VERSION=$(shell $(FC) --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
-        FLANG_LT_16 = $(shell [ $(FLANG_VERSION) -lt 16 ] && echo true || echo false)
+        FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
     endif
 
     ifeq ($(_FC),gfortran)
@@ -1344,8 +1344,7 @@ ifeq ($(TARGET),MACX64)
         ifeq ($(USE_FLANG),1)
             GNU_GE_4_6=true
             FOPTIONS+=-fno-backslash
-            DEFINES  += -D__FLANG
-            ifeq ($(FLANG_LT_16),false)
+            ifeq ($(FLANG_NEW),true)
 #            FOPTIONS+=-fstack-arrays
             endif
 	else
@@ -2098,13 +2097,11 @@ ifneq ($(TARGET),LINUX)
         endif
 
         ifeq ($(USE_FLANG),1)
-            FLANG_VERSION=$(shell $(FC) --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
-            FLANG_LT_16 = $(shell [ $(FLANG_VERSION) -lt 16 ] && echo true || echo false)
+		FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 	endif
 
 #@info 
-#@info flv $(FLANG_VERSION)
-#@info FLANG_LT_16 $(FLANG_LT_16)
+#@info FLANG_NEW $(FLANG_NEW)
 #@info 
 
         ifeq ($(CC),clang)
@@ -2155,23 +2152,18 @@ ifneq ($(TARGET),LINUX)
 
         FOPTIMIZE  = -O2 
 
-        ifeq ($(_CPU),aarch64)
+        ifeq ($(_CPU),$(findstring $(_CPU),aarch64 mips64 loongarch64 riscv64 alpha ia64 hppa))
             DONTHAVEM64OPT=Y
         endif
 
         ifeq ($(_CPU),mips64)
-            DONTHAVEM64OPT=Y
             COPTIONS   = -mabi=64
             FOPTIONS   = -mabi=64
             FFLAGS_FORGA   = -mabi=64
             CFLAGS_FORGA   = -mabi=64
         endif
 
-        ifeq ($(_CPU),loongarch64)
-            DONTHAVEM64OPT=Y
-        endif
         ifeq ($(_CPU),riscv64)
-            DONTHAVEM64OPT=Y
             COPTIONS   =  -march=rv64gc -mabi=lp64d
             FOPTIONS   =  -march=rv64gc -mabi=lp64d
             FFLAGS_FORGA   = -march=rv64gc -mabi=lp64d
@@ -2220,7 +2212,7 @@ ifneq ($(TARGET),LINUX)
                 FOPTIONS   += -ffast-math #-Wunused  
             endif
             ifeq ($(V),-1)
-                ifeq ($(FLANG_LT_16),true)
+                ifeq ($(FLANG_NEW),false)
                 FOPTIONS += -w
 		endif
                 COPTIONS += -w
@@ -2246,13 +2238,11 @@ ifneq ($(TARGET),LINUX)
 
                 GNU_GE_4_6=true
                 FOPTIONS+=-fno-backslash
-                ifeq ($(FLANG_LT_16),true)
+                ifeq ($(FLANG_NEW),false)
                     FOPTIONS+=-mcmodel=medium
                     COPTIONS+=-mcmodel=medium
                     CFLAGS_FORGA = -mcmodel=medium
                     FFLAGS_FORGA = -mcmodel=medium
-		else
-                    DEFINES  += -D__FLANG
 		endif
             else
                 GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)

src/geom/GNUmakefile

@@ -15,7 +15,7 @@
 include ../config/makefile.h
 include ../config/makelib.h
 
-  ifeq ($(FLANG_LT_16),false)
+  ifeq ($(FLANG_NEW),true)
             FOPTIONS += -fno-automatic
   endif
   ifeq ($(_FC),pgf90)

src/inp/inp.F

@@ -15,7 +15,7 @@ block data inp_data
       data errmsg  /' '/
       data input_line /0/
       data xblnk /' '/
-#if defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) || defined(FUJITSU)
+#if defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || defined(__flang__) || ( __GNUC__ >= 4) || defined(FUJITSU)
       data xtab  /'	'/      ! Tab ... no backslash necessary
 #elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4)
       data xtab  /9/            ! Tab ... g77 has trouble with escape sequence

src/libext/openblas/build_openblas.sh

@@ -152,12 +152,7 @@ elif  [[ -n ${FC} ]] && [[ $(../../../config/strip_compiler.sh "${FC}") == "flan
         if [[ ${BLAS_SIZE} == 8 ]]; then
            LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
 	fi
-	FLANG_VERSION=$(${FC} --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
-	if [[ ${FLANG_VERSION} -lt 17 ]]; then
-	    FLANG_GE_17="false"
-	else
-	    FLANG_GE_17="true"
-	fi
+        FLANG_NEW=$( [ $( ${FC} --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 elif  [[ "${_FC}" == "crayftn" ]] ; then
 #    FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
@@ -260,7 +255,9 @@ echo output redirected to libext/openblas/OpenBLAS/openblas.log
 echo
 if [[ ${_FC} == xlf ]]; then
  $MYMAKE FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
-elif [[ ${FLANG_GE_17} == "true" ]]; then
+elif [[ ${FLANG_NEW} == "true" ]]; then
+    echo FLANG_NEW
+    echo $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" 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
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" 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
 else
  $MYMAKE FC=$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

src/nwdft/scf_dft/dft_scf.F

@@ -893,7 +893,8 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt,
      &                       .true.) 
 c     check if movecs read has failed
       if(movecs_in_org.ne.movecs_in) then
-         if(ga_nodeid().eq.0) then
+         if(ga_nodeid().eq.0.and.
+     A        util_print('movecs_info', print_high)) then
             write(luout,*) ' WARNING: movecs_in_org=',
      c           movecs_in_org(1:inp_strlen(movecs_in_org)),
      c           ' not equal to movecs_in=',

src/tools/autoconf_patch.sh

@@ -0,0 +1,16 @@
+#!/usr/bin/env bash
+rm -f autoconf.patch
+cat > autoconf.patch <<EOF
+--- $1/configure.org	2022-11-03 14:47:40.000000000 -0700
++++ $1/configure	2023-10-20 15:36:29.516676155 -0700
+@@ -21699 +21698,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+@@ -21811 +21809,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+@@ -22145 +22142,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+@@ -22257 +22253,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+EOF
+patch -p0 -s -N < ./autoconf.patch
+echo autoconf.patch applied

src/tools/get-tools-github

@@ -206,6 +206,9 @@ if [[ -d "ga-5.8.2" ]]; then
 	./peigstubs_patch.sh $GA_DIR
 	./mpipr-too-many_patch.sh $GA_DIR
 	./ga_ma_align_patch.sh $GA_DIR
+	if [ $(uname -s) != "Darwin" ]; then
+	    ./autoconf_patch.sh $GA_DIR
+	fi
 	echo patched
 	touch ga-5.8.2/patched581
     fi

travis/build_env.sh

@@ -222,23 +222,27 @@ if [[ "$os" == "Linux" ]]; then
 	fi
 	if [[ "$FC" == "flang" ]]; then
 	    if [[ "USE_AOMP" == "Y" ]]; then
-		aomp_major=16
-		aomp_minor=0-3
+		aomp_major=18
+		aomp_minor=0-0
 		wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
 		$MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
 		export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
 		export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
 		ls -lrt /usr/lib | grep aomp ||true
 	    else
-		aocc_version=4.0.0
-		aocc_dir=aocc-compiler-${aocc_version}
+		aocc_major=4
+		aocc_minor=1
+		aocc_patch=0
+		aocc_version=${aocc_major}.${aocc_minor}.${aocc_patch}
+		aocc_dir=aocc-${aocc_major}-${aocc_minor}
+		aocc_file=aocc-compiler-${aocc_version}
 #		curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
 		tries=0 ; until [ "$tries" -ge 10 ] ; do \
-                curl -sS -LJO https://download.amd.com/developer/eula/aocc-compiler/${aocc_dir}.tar \
+                curl -sS -LJO https://download.amd.com/developer/eula/aocc/${aocc_dir}/${aocc_file}.tar \
                 && break ; \
                 tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
-		tar xf ${aocc_dir}.tar
-		./${aocc_dir}/install.sh
+		tar xf ${aocc_file}.tar
+		./${aocc_file}/install.sh
 		source setenv_AOCC.sh
 		pwd
 	    fi
@@ -247,7 +251,7 @@ if [[ "$os" == "Linux" ]]; then
 	fi
 	if [[ "$FC" == "amdflang" ]]; then
 	    $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata
-	    rocm_version=5.4.3
+	    rocm_version=5.6.1
 	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
 	    wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  $MYSUDO apt-key add - \
 		&& break ; \

travis/nwchem.bashrc

@@ -25,8 +25,8 @@ echo NWCHEM_TOP is $NWCHEM_TOP
 export USE_MPI=y
 if [[ "$FC" == "flang" ]]; then
     if [[ "USE_AOMP" == "Y" ]]; then
-	aomp_major=16
-	aomp_minor=0-3
+	aomp_major=18
+	aomp_minor=0-0
 	export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
 	export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
     else