Merge pull request #891 from edoapra/flaccid-fraction

update
nwchemgit · Oct 20, 2023 · d1110a5 · d1110a5
2 parents 3aaf10d + 9644a1b
commit d1110a5
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Showing 14 changed files with 75 additions and 28 deletions.
diff --git a/src/argos/argos_prepare_wrttop.F b/src/argos/argos_prepare_wrttop.F
@@ -187,6 +187,7 @@ logical function argos_prepare_wrttop(lfnout,title,lfntop,filtop,
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

diff --git a/src/argos/argos_space_wtmro.F b/src/argos/argos_space_wtmro.F
@@ -33,6 +33,7 @@ subroutine argos_space_wtmro(lfnmro,stime,pres,temp,tempw,temps,
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

diff --git a/src/argos/argos_space_wtrst.F b/src/argos/argos_space_wtrst.F
@@ -44,6 +44,7 @@ subroutine argos_space_wtrst(lfnrst,filrst,lveloc,pres,
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

diff --git a/src/blas/double/xerbla.F b/src/blas/double/xerbla.F
@@ -1,5 +1,4 @@
       SUBROUTINE XERBLA( SRNAME, INFO )
-#include "errquit.fh"
 *
 *  -- LAPACK auxiliary routine (version 2.0) --
 *     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
@@ -40,8 +39,7 @@ SUBROUTINE XERBLA( SRNAME, INFO )
 *
       WRITE( *, FMT = 9999 )SRNAME, INFO
 *
-*      STOP
-      call errquit('xerbla:double: lapack error',911, BASIS_ERR)
+      STOP
 *
  9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ',
      $      'an illegal value' )

diff --git a/src/config/makefile.h b/src/config/makefile.h
@@ -1316,6 +1316,15 @@ ifeq ($(TARGET),MACX64)
         COPTIONS   += -fPIC
     endif
 
+    ifeq ($(shell $(CNFDIR)/strip_compiler.sh $(FC)),flang)
+        _FC=gfortran
+        USE_FLANG=1
+    endif
+    ifeq ($(USE_FLANG),1)
+        FLANG_VERSION=$(shell $(FC) --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
+        FLANG_LT_16 = $(shell [ $(FLANG_VERSION) -lt 16 ] && echo true || echo false)
+    endif
+
     ifeq ($(_FC),gfortran)
         #gcc version 
         FOPTIONS  = -cpp #-Wextra #-Wunused #-ffast-math
@@ -1326,6 +1335,20 @@ ifeq ($(TARGET),MACX64)
         endif
 
         FOPTIMIZE = -O2 -ffast-math
+
+        ifdef USE_OPENMP
+            FOPTIONS  += -fopenmp
+            LDOPTIONS += -fopenmp
+        endif
+
+        ifeq ($(USE_FLANG),1)
+            GNU_GE_4_6=true
+            FOPTIONS+=-fno-backslash
+            DEFINES  += -D__FLANG
+            ifeq ($(FLANG_LT_16),false)
+#            FOPTIONS+=-fstack-arrays
+            endif
+	else
         ifeq ($(V),-1)
             FOPTIONS += -w
         else
@@ -1381,11 +1404,6 @@ ifeq ($(TARGET),MACX64)
             FOPTIONS   += -std=legacy
         endif
 
-        ifdef USE_OPENMP
-            FOPTIONS  += -fopenmp
-            LDOPTIONS += -fopenmp
-        endif
-
         ifdef  USE_ASAN
             FOPTIONS += -fsanitize=address -fsanitize-recover=address
             LDOPTIONS += -fsanitize=address -fsanitize-recover=address
@@ -1394,6 +1412,7 @@ ifeq ($(TARGET),MACX64)
         ifdef  USE_FPE
             FOPTIONS += -ffpe-trap=invalid,zero,overflow  -fbacktrace
         endif
+    endif # not USE_FLANG
     endif # gfortran
 
     ifdef  USE_GPROF
@@ -2078,6 +2097,16 @@ ifneq ($(TARGET),LINUX)
             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)
+	endif
+
+#@info 
+#@info flv $(FLANG_VERSION)
+#@info FLANG_LT_16 $(FLANG_LT_16)
+#@info 
+
         ifeq ($(CC),clang)
             _CC=gcc
         endif
@@ -2179,7 +2208,7 @@ ifneq ($(TARGET),LINUX)
                 LDOPTIONS += -fsanitize=address -fsanitize-recover=address
             endif
             ifdef  USE_FPE
-                ifdef USE_FLANG
+                ifeq ($(USE_FLANG),1)
                     $(info     )
                     $(info     USE_FPE not ready for flang)
                     $(info     )
@@ -2191,7 +2220,7 @@ ifneq ($(TARGET),LINUX)
                 FOPTIONS   += -ffast-math #-Wunused  
             endif
             ifeq ($(V),-1)
-                ifeq ($(FLANG_LT_17),true)
+                ifeq ($(FLANG_LT_16),true)
                 FOPTIONS += -w
 		endif
                 COPTIONS += -w
@@ -2202,14 +2231,12 @@ ifneq ($(TARGET),LINUX)
                 ifeq ($(_CC),$(findstring $(_CC),gcc clang))
                     COPTIONS += -Wall
 		endif
-                ifeq ($(GNU_GE_4_8),true)
-                    ifndef USE_FLANG
+                ifneq ($(USE_FLANG),1)
+                    ifeq ($(GNU_GE_4_8),true)
                         FOPTIMIZE  += -Wno-maybe-uninitialized
-                    endif
-                else
-                    ifneq ($(USE_FLANG),1)
+                    else
                         FOPTIONS   += -Wuninitialized
-		    endif
+                    endif
                 endif
             endif
 
@@ -2219,9 +2246,7 @@ ifneq ($(TARGET),LINUX)
 
                 GNU_GE_4_6=true
                 FOPTIONS+=-fno-backslash
-                FLANG_VERSION=$(shell $(FC) --version |head -1 || sed 's/^.*\(version\)//'|cut -d . -f 1)
-                FLANG_LT_17 = $(shell [ $(FLANG_VERSION) -lt 17 ] && echo true)
-                ifeq ($(FLANG_LT_17),true)
+                ifeq ($(FLANG_LT_16),true)
                     FOPTIONS+=-mcmodel=medium
                     COPTIONS+=-mcmodel=medium
                     CFLAGS_FORGA = -mcmodel=medium
@@ -2743,7 +2768,7 @@ ifneq ($(TARGET),LINUX)
                     FOPTIMIZE  += -ffast-math #2nd time
                 endif
 
-                ifdef USE_FLANG
+                ifeq ($(USE_FLANG),1)
                     ifdef USE_OPTREPORT
                         FOPTIMIZE  += -Rpass=loop-vectorize -Rpass-missed=loop-vectorize -Rpass-analysis=loop-vectorize
                     endif

diff --git a/src/ddscf/movecs_frag.F b/src/ddscf/movecs_frag.F
@@ -81,7 +81,7 @@ subroutine movecs_fragment(rtdb, geom, basis,
      &       INPUT_ERR)
          if (.not. ga_create(MT_DBL, nbf_frag, nmo_frag(1), 
      $        ' frag mos',  32, 32, g_frag)) 
-     $        call errquit('movecs_fragment: GA for frag MOs', nmo_frag,
+     $     call errquit('movecs_fragment: GA for frag MOs', nmo_frag(1),
      &       GA_ERR)
          if (.not. ma_push_get(mt_dbl, nbf_frag, 
      $        ' fragment eva', l_eval, k_eval)) call errquit

diff --git a/src/ddscf/uhf_hessv2_ext.F b/src/ddscf/uhf_hessv2_ext.F
@@ -2775,7 +2775,8 @@ subroutine uhf_hessv_2e2_opt_cmplx(
      &       GA_ERR)
         enddo ! end-loop-iset (spin A,B)
        enddo ! end-loop-cnt
-        if (.not. ga_destroy(g_Axreim)) call errquit('uhf_hv2e: Axreim',0,
+       if (.not. ga_destroy(g_Axreim))
+     c      call errquit('uhf_hv2e: Axreim',0,
      &       GA_ERR)
       if (debug) then
            if (ga_nodeid().eq.0)        
@@ -4111,8 +4112,9 @@ subroutine uhf_hessv_2e2_opt_cmplx1(
      &       GA_ERR)
         enddo ! end-loop-iset (spin A,B)
        enddo ! end-loop-cnt
-        if (.not. ga_destroy(g_Axreim)) call errquit('uhf_hv2e: Axreim',0,
-     &       GA_ERR)
+       if (.not. ga_destroy(g_Axreim))
+     &      call errquit('uhf_hv2e: Axreim',0,
+     &      GA_ERR)
       if (debug) then
            if (ga_nodeid().eq.0)        
      &     write(*,*) '------- g_Az-1------ START' 

diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
@@ -15,8 +15,7 @@
 include ../config/makefile.h
 include ../config/makelib.h
 
-
-  ifeq ($(FC),flang-new-17)
+  ifeq ($(FLANG_LT_16),false)
             FOPTIONS += -fno-automatic
   endif
   ifeq ($(_FC),pgf90)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
@@ -1,4 +1,4 @@
-!/usr/bin/env bash
+#!/usr/bin/env bash
 #set -v
 arch=`uname -m`
 VERSION=0.3.24

diff --git a/src/nwdft/scf_dft/dft_fock_efield.F b/src/nwdft/scf_dft/dft_fock_efield.F
@@ -92,7 +92,7 @@ subroutine dft_fock_efield (rtdb, efield, g_ddote, lscale)
      $     mt_dbl, 1, exp_cutoff)) then
 
          if (exp_cutoff .lt. 0d0)
-     $        call errquit (pname//"invalid negative exp_cutoff")
+     $        call errquit (pname//"invalid negative exp_cutoff",0,0)
 
 
          if (.not. bas_numcont (ao_bas_han, ncont))

diff --git a/src/prepar/pre_wrttop.F b/src/prepar/pre_wrttop.F
@@ -187,6 +187,7 @@ logical function pre_wrttop(lfnout,title,lfntop,filtop,
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

diff --git a/src/space/sp_init.F b/src/space/sp_init.F
@@ -2360,6 +2360,7 @@ subroutine sp_wtrst(lfnrst,filrst,lveloc,pres,temp,tempw,temps,
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

diff --git a/src/tools/ga_ma_align_patch.sh b/src/tools/ga_ma_align_patch.sh
@@ -0,0 +1,17 @@
+#!/usr/bin/env bash
+rm -f ga_ma_align.patch
+cat > ga_ma_align.patch <<EOF
+--- $1/global/src/base.c.org	2023-10-19 15:49:17
++++ $1/global/src/base.c	2023-10-19 15:49:04
+@@ -76,7 +76,7 @@
+ /*#define CHECK_MA yes */
+ 
+ /*uncomment line below to verify if MA base address is alligned wrt datatype*/
+-#if !(defined(LINUX) || defined(CRAY) || defined(CYGWIN))
++#if !(defined(LINUX) || defined(CRAY) || defined(CYGWIN) || defined(MACX))
+ #define CHECK_MA_ALGN 1
+ #else
+ #endif
+EOF
+patch -p0 -s -N < ga_ma_align.patch
+echo ga_ma_align.patch applied
diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
@@ -205,6 +205,7 @@ if [[ -d "ga-5.8.2" ]]; then
 	./gamalloc_patch.sh $GA_DIR
 	./peigstubs_patch.sh $GA_DIR
 	./mpipr-too-many_patch.sh $GA_DIR
+	./ga_ma_align_patch.sh $GA_DIR
 	echo patched
 	touch ga-5.8.2/patched581
     fi