updates for flang-new-17

.github/workflows/github_actions.yml

@@ -365,6 +365,12 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: ifx
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: flang-new-17
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}

src/config/makefile.h

@@ -2181,10 +2181,14 @@ ifneq ($(TARGET),LINUX)
                 FOPTIONS   += -ffast-math #-Wunused  
             endif
             ifeq ($(V),-1)
+                ifeq ($(FLANG_LT_17),true)
                 FOPTIONS += -w
+		endif
                 COPTIONS += -w
             else
-                FOPTIMIZE  += -Wuninitialized
+                    ifneq ($(USE_FLANG),1)
+                        FOPTIMIZE  += -Wuninitialized
+	            endif
                 ifeq ($(_CC),$(findstring $(_CC),gcc clang))
                     COPTIONS += -Wall
 		endif
@@ -2193,20 +2197,28 @@ ifneq ($(TARGET),LINUX)
                         FOPTIMIZE  += -Wno-maybe-uninitialized
                     endif
                 else
-                    FOPTIONS   += -Wuninitialized
+                    ifneq ($(USE_FLANG),1)
+                        FOPTIONS   += -Wuninitialized
+		    endif
                 endif
             endif
 
             DEFINES  += -DGFORTRAN
             DEFINES  += -DCHKUNDFLW -DGCC4
-
             ifeq ($(USE_FLANG),1)
+
                 GNU_GE_4_6=true
-                FOPTIONS+=-mcmodel=medium
-                FOPTIONS+=-mcmodel=medium -fno-backslash
-                COPTIONS+=-mcmodel=medium
-                CFLAGS_FORGA = -mcmodel=medium
-                FFLAGS_FORGA = -mcmodel=medium
+                FOPTIONS+=-fno-backslash
+                FLANG_VERSION=$(shell $(FC) --version |head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
+                FLANG_LT_17 = $(shell [ $(FLANG_VERSION) -lt 17 ] && echo true)
+                ifeq ($(FLANG_LT_17),true)
+                    FOPTIONS+=-mcmodel=medium
+                    COPTIONS+=-mcmodel=medium
+                    CFLAGS_FORGA = -mcmodel=medium
+                    FFLAGS_FORGA = -mcmodel=medium
+		else
+                    DEFINES  += -D__FLANG
+		endif
             else
                 GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
                 ifdef GNUMAJOR
@@ -2707,7 +2719,9 @@ ifneq ($(TARGET),LINUX)
 
                 LINK.f = $(FC)  $(LDFLAGS) 
                 FOPTIMIZE  += -O3 
-                FOPTIMIZE  += -mfpmath=sse # 
+                ifneq ($(USE_FLANG),1)
+                    FOPTIMIZE  += -mfpmath=sse #
+		endif
 
                 ifeq ($(GNU_GE_6),true)
                     FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
@@ -2753,7 +2767,9 @@ ifneq ($(TARGET),LINUX)
 
             ifeq ($(GNU_GE_4_6),true)
                 ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
-                    FOPTIMIZE +=  -mtune=native
+                    ifneq ($(USE_FLANG),1)
+                        FOPTIMIZE +=  -mtune=native
+		    endif
                 endif
                 ifdef GFORTRAN_MARCH
                     FOPTIMIZE += -march=$(GFORTRAN_MARCH)
@@ -3975,7 +3991,7 @@ endif
 #
 V = 0
 ACTUAL_FC := $(FC)
-NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC)
+NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC) 2> >(grep -v warning|grep -v  '\^\^' |grep -v previous\ ref >&2)
 NWFC_0 = @echo "Compiling $<..."; $(ACTUAL_FC)
 NWFC_1 = $(ACTUAL_FC)
 NWFC = $(NWFC_$(V))

src/config/strip_compiler.sh

@@ -7,6 +7,8 @@ elif [[ "$1" == *cc* ]] && [[ ! -z $_CC ]]; then
     echo $_CC
 elif [[ "$1" == *gfortran* ]] ; then
     echo gfortran
+elif [[ "$1" == *flang* ]] ; then
+    echo flang
 else
     echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g')
 fi

src/geom/GNUmakefile

@@ -16,6 +16,9 @@ include ../config/makefile.h
 include ../config/makelib.h
 
 
+  ifeq ($(FC),flang-new-17)
+            FOPTIONS += -fno-automatic
+  endif
   ifeq ($(_FC),pgf90)
             FOPTIONS += -Mnorecursive
   endif

src/libext/openblas/build_openblas.sh

@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-VERSION=0.3.23
+VERSION=0.3.24
 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
 BRANCH=develop
 if [ -f  OpenBLAS-${VERSION}.tar.gz ]; then
@@ -146,9 +146,12 @@ if [[ -n ${FC} ]] &&  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} ==
     FORCETARGET+=" CC=gcc "
     _FC=xlf
     LAPACK_FPFLAGS_VAL=" -qstrict=ieeefp -O2 -g" 
-elif  [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]] || [[ "${FC}" == "amdflang" ]]; then
+elif  [[ -n ${FC} ]] && [[ $(../../../config/strip_compiler.sh "${FC}") == "flang" ]]; then
     FORCETARGET+=' F_COMPILER=FLANG '
-    LAPACK_FPFLAGS_VAL=" -O1 -g -Kieee"
+    LAPACK_FPFLAGS_VAL=" -O1 -g -fno-fast-math"
+        if [[ ${BLAS_SIZE} == 8 ]]; then
+           LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
+	fi
 elif  [[ "${_FC}" == "crayftn" ]] ; then
 #    FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
@@ -251,6 +254,8 @@ 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 [[ ${FC} == flang-new-17 ]]; then
+ $MYMAKE FC=$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
 fi

src/libext/scalapack/build_scalapa.sh

@@ -235,6 +235,8 @@ fi
 if [[  "$SCALAPACK_SIZE" == 8 ]] ; then
     if  [[ ${FC} == f95 ]] || [[ ${FC_EXTRA} == gfortran ]] ; then
     Fortran_FLAGS+=" -fdefault-integer-8 -w "
+    elif  [[ ${FC_EXTRA} == flang ]] ; then
+    Fortran_FLAGS+=" -fdefault-integer-8 "
     elif  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then
     Fortran_FLAGS=" -qintsize=8 -qextname "
     elif  [[ ${FC} == crayftn ]]; then

src/nwdft/lr_tddft/tddft_analysis.F

@@ -199,6 +199,7 @@ subroutine tddft_analysis(rtdb,geom,ao_bas_han,nroots,nbf_ao,
       double precision s2_save(nroots) 
       logical lstores2
       double precision s2_tmp(nroots)
+      integer ioserr
 c
 c     MN solvation models --> 
 c
@@ -1845,7 +1846,9 @@ subroutine tddft_analysis(rtdb,geom,ao_bas_han,nroots,nbf_ao,
          write(luout,*) "fn_civecs: ",fn_civecs
          call util_file_name_resolve(fn_civecs, .false.)
          open(unit=69,file=fn_civecs,form='unformatted',
-     1             status='unknown')
+     1             status='unknown',
+     $        iostat=ioserr)
+         write(luout,*) ' open iostat ',ioserr
          write(LuOut,2010) fn_civecs
          rewind(69)
          write(69) tda

src/nwdft/xc/xc_att_xc.F

@@ -35,7 +35,7 @@ Subroutine xc_att_xc_d3(rho,ipol,Ex,Amat,Cmat,Amat2,Cmat2,Cmat3,
       double precision a_first,a2_first,btmp_first, btmp1
 c
       double precision sqrt_pi,t1,t2,t3,t4,t5,t6,t7
-      double precision alpha,beta, DERF
+      double precision alpha,beta, ERF
       double precision f10, f01, b_first
       double precision a2, a3, a4, a5, a6, a7, a8, a9, a10, a11
       double precision ta, ta2, ta3, ta4, ta5, ta6, ta7, ta8, ta9, 
@@ -170,7 +170,7 @@ Subroutine xc_att_xc_d3(rho,ipol,Ex,Amat,Cmat,Amat2,Cmat2,Cmat3,
             erff = 1.0d0
           else
             expf = exp(-1d0/(4d0*a2))
-            erff = DERF(1d0/(2d0*a))
+            erff = ERF(1d0/(2d0*a))
           endif
 c
           if (a .lt. 0.14d0) then
@@ -199,7 +199,7 @@ Subroutine xc_att_xc_d3(rho,ipol,Ex,Amat,Cmat,Amat2,Cmat2,Cmat3,
              b = expf - 1d0
 c             c = 2d0*a*a*b + 0.5d0
              c = 2d0*a2*b + 0.5d0
-c             btmp = (8d0/3d0)*a*(sqrt_pi*DERF(1/(2d0*a)) + 2d0*a*(b-c))
+c             btmp = (8d0/3d0)*a*(sqrt_pi*ERF(1/(2d0*a)) + 2d0*a*(b-c))
              btmp = (8d0/3d0)*a*(sqrt_pi*erff + 2d0*a*(b-c))
 c OLD CODE
 c             t1 = 1/a
@@ -211,7 +211,7 @@ Subroutine xc_att_xc_d3(rho,ipol,Ex,Amat,Cmat,Amat2,Cmat2,Cmat3,
 c             t6 = t4 -2d0*t2*t5 - 1.5d0
 c             btmp_first = -t7*a *
 c     &       (2*a*(t4/(2*a**3) - 4d0*a*t5 - t1*t4) + 2d0*t6 -t3*t4) -
-c     &         t7*(2*a*t6 + sqrt_pi*DERF(0.5d0*t1))
+c     &         t7*(2*a*t6 + sqrt_pi*ERF(0.5d0*t1))
 c             btmp_first = -t7*a *
 c     &       (2*a*(t4/(2*a**3) - 4d0*a*t5 - t1*t4) + 2d0*t6 -t3*t4) -
 c     &         t7*(2*a*t6 + sqrt_pi*erff)

src/nwdft/xc/xc_bnl.F

@@ -189,7 +189,7 @@ double precision function HqBNL(q)
       implicit none
 #include "xc_params.fh"
 
-      double precision q,TwoSqrtPi,OneOverQ,q2,DERF
+      double precision q,TwoSqrtPi,OneOverQ,q2,ERF
 
       if (q .lt. 1D-15) then
          HqBNL=1.d0
@@ -205,7 +205,7 @@ double precision function HqBNL(q)
          return
       end if
 
-      HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*DERF(OneOverQ)-q+
+      HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*ERF(OneOverQ)-q+
      $     q*(q2-2.0d0)*(1.0d0-exp(-OneOverQ*OneOverQ)))
 
       return
@@ -262,7 +262,7 @@ double precision function HqBNLPrime(q)
       implicit none
 #include "xc_params.fh"
 
-      double precision q,OneOverQ,q2,q3,DERF
+      double precision q,OneOverQ,q2,q3,ERF
 
       q2 = q**2.0d0
       q3 = q**3.0d0
@@ -274,7 +274,7 @@ double precision function HqBNLPrime(q)
       OneOverQ = 1.0d0/q
 
       HqBNLPrime = 4.0d0/3.0d0*(q*(exp(-OneOverQ*OneOverQ)*(2.0d0*q2
-     $     -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*DERF(OneOverQ))
+     $     -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*ERF(OneOverQ))
 
       return
       end

src/peigs/DEFS

@@ -45,7 +45,7 @@ else
 peigs_LIB	= $(TOPDIR)/lib/$(NWCHEM_TARGET)_$(NWCHEM_TARGET_CPU)/libpeigs.a
 endif
 
-SHELL		= /bin/sh
+SHELL		= /usr/bin/env bash
 
 peigs_OBJDIR	 = $(peigs_DIR)/o
 peigs_HDIR	 = $(peigs_DIR)/h

src/property/raman.F

@@ -1052,6 +1052,8 @@ logical function raman_read_list(
       integer inntsize
       integer l_scr,k_scr,
      &        l_iscr,k_iscr
+      integer util_system
+      external util_system
 
       inntsize=MA_sizeof(MT_INT,1,MT_BYTE)
       call ga_sync()
@@ -1065,10 +1067,12 @@ logical function raman_read_list(
      &                     .false.,.false.,fname_raman)
         write(*,*) 'Searching for fname_raman=',fname_raman
 c WARNING: This works only on UNIX systems
-        call system('ls -1 -p '//trim(fname_raman)
-     &              //'_[0-9]*nblock > list_raman_files.txt')     
-        call system('ls -1 -p '//trim(fname_raman)
-     &              //'_[!0-9]*nblock >> list_raman_files.txt')     
+        if(util_system('ls -1 -p '//trim(fname_raman)
+     &       //'_[0-9]*nblock > list_raman_files.txt').ne.0)
+     &   call errquit('raman: util_systemfailed',1,0)
+        if(util_system('ls -1 -p '//trim(fname_raman)
+     &              //'_[!0-9]*nblock >> list_raman_files.txt').ne.0)
+     &       call errquit('raman: util_systemfailed',2,0)
 c Note.- Listing XX_[0-9]*nblock  first
 c        Listing XX_[!0-9]*nblock below
 c        This is to update rminfo correctly

src/solvation/grad_hnd_cos.F

@@ -133,7 +133,7 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
 
       logical status, pointforce, ateq
 
-      double precision derf, cosff, cosdff
+      double precision cosff, cosdff
       external cosff, cosdff
 
       integer nxtask, task_size
@@ -472,7 +472,7 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
      $             * dbl_mb(iefc_q+ich2-1) 
      $             * (2.0d0*zeta12/sqrt(pi)/(rr**2)
      $                * exp(-(zeta12*rr)**2)
-     $                - derf(zeta12*rr)/(rr**3))
+     $                - erf(zeta12*rr)/(rr**3))
             else
               call errquit("grad_hnd_cos: panic",
      $                     do_cosmo_model,UERR)

src/solvation/hnd_cosmo_lib.F

@@ -1818,7 +1818,6 @@ subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efczz,
       double precision zero, one, two
       parameter (zero=0.0d0, one=1.0d0, two=2.0d0)
       double precision pi
-      double precision derf
 c
       pi    =acos(-1.0d0)
       allefc=zero
@@ -1880,7 +1879,7 @@ subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efczz,
               if (dij.lt.1.0d-8) then
                 aij=2.0d0*zetaij/sqrt(pi)
               else
-                aij=derf(zetaij*dij)/dij
+                aij=erf(zetaij*dij)/dij
               endif
               efcefc=efcefc+2*qi*aij*qj
            enddo
@@ -1920,7 +1919,6 @@ subroutine hnd_cosmata(nat,nefc,efcc,efcs,efczz,efciat,ratm,a)
       parameter (one = 1.0d0)
 c
 c
-      double precision derf
       double precision factor, factor2
 
       double precision pi
@@ -1965,7 +1963,7 @@ subroutine hnd_cosmata(nat,nefc,efcc,efcs,efczz,efciat,ratm,a)
             if (dij.lt.1.0d-5) then
               a(ief,jef)=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
             else
-              a(ief,jef)=derf(zetaij*dij)/dij
+              a(ief,jef)=erf(zetaij*dij)/dij
             endif
             a(jef,ief) = a(ief,jef)
           enddo
@@ -2005,7 +2003,6 @@ subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efczz,efciat,ratm)
       parameter (zero=0.0d+00, one=1.0d+00)
 c
 c
-      double precision derf
 c
 c     Introduced a trivial replicated data parallelization of this
 c     matrix-vector multiplication
@@ -2042,7 +2039,7 @@ subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efczz,efciat,ratm)
             if (dij.lt.1.0d-8) then
               aij=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
             else
-              aij=derf(zetaij*dij)/dij
+              aij=erf(zetaij*dij)/dij
             endif
             ax(i)=ax(i)+aij*x(j)
             ax(j)=ax(j)+aij*x(i)

src/util/util_erf.F

@@ -42,8 +42,7 @@ real*8 function util_erf(x)
       util_erf = f
 #else
       double precision x
-      double precision derf
-      util_erf=derf(x)
+      util_erf=erf(x)
 #endif
       return
       end 
@@ -65,8 +64,8 @@ real*8 function util_erfc(x)
       util_erfc = 1.0d0-f
 #else
       double precision x
-      double precision derfc
-      util_erfc=derfc(x)
+      double precision erfc
+      util_erfc=erfc(x)
 #endif
       return
       end 

src/util/util_getenv.F

@@ -7,6 +7,8 @@ subroutine util_getenv(env_name, env_value)
       character*(*) env_value ! [output] the value of the named environement variable
 #if defined(CRAY)
       integer*4 lname, lvalue, lerror
+#else
+      integer len,status
 #endif
 *
 #if defined(CRAY)
@@ -24,7 +26,8 @@ subroutine util_getenv(env_name, env_value)
      *        lerror, UNKNOWN_ERR)
       endif
 #else
-      call getenv(env_name, env_value)
+cold      call getenv(env_name, env_value)
+      call GET_ENVIRONMENT_VARIABLE(env_name, env_value, len, status)
 #endif
 *
       end