diff --git a/src/NWints/texas/spec_calcint.F b/src/NWints/texas/spec_calcint.F index 171a80cb18..727c6f39a5 100644 --- a/src/NWints/texas/spec_calcint.F +++ b/src/NWints/texas/spec_calcint.F @@ -1951,21 +1951,23 @@ c c=============================================================== subroutine doquarts(isupb,isbl_size,isbl_q,ipoint, * ijklpres,nblspec) + implicit real*8 (a-h,o-z) dimension isbl_q(*) ! dim=nquart dimension ijklpres(*) ! dim.=nbls c------------------------------------------------ c For PNL ijklpres(ijkl) is set up to zeros at the very begining c------------------------------------------------ ijklspec=0 - do 100 iqp=1,isbl_size +!DIR$ NEXTSCALAR + do iqp=1,isbl_size iq=isbl_q(ipoint+iqp) - if(iq.eq.0) go to 100 + if(iq.ne.0) then ijklspec=ijklspec+1 ijkl=iqp check it in: ijklpres(ijkl)=iq -c - 100 continue + endif + enddo c nblspec=ijklspec c diff --git a/src/atomscf/atomd.F b/src/atomscf/atomd.F index 326e61d726..4f57c156aa 100644 --- a/src/atomscf/atomd.F +++ b/src/atomscf/atomd.F @@ -273,6 +273,7 @@ c....................................................................... nbci = nbc(i) do l = 1 , nbci ll = noff + l*(l+1)/2 +CDIR$ NEXTSCALAR do m = 1 , l mm = noff + m*(m+1)/2 lm = lm + 1 diff --git a/src/config/makefile.h b/src/config/makefile.h index 20488f0f9b..8fe2648658 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -1668,7 +1668,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CATAMOUNT)) ifeq ($(_FC),gfortran) FOPTIONS += -fdefault-integer-8 else ifeq ($(_FC),crayftn) - FOPTIONS += -d h + FOPTIONS += -s integer32 else FOPTIONS += -i4 endif @@ -1676,7 +1676,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CATAMOUNT)) ifeq ($(_FC),gfortran) FOPTIONS += -fdefault-integer-8 else ifeq ($(_FC),crayftn) - FOPTIONS += -e h + FOPTIONS += -s integer64 else FOPTIONS += -i8 endif @@ -1956,9 +1956,10 @@ endif EXPLICITF = TRUE CPP = /usr/bin/cpp -P -C -traditional FCONVERT = $(CPP) $(CPPFLAGS) $< > $*.f - FOPTIONS += + FOPTIONS += -Ktrap=fp FDEBUG = -g - FOPTIMIZE += -O2 +# FOPTIMIZE = -O2 -O scalar3,thread0,vector1,ipa0 + FOPTIMIZE = -O2 -O scalar3,thread0,vector2,ipa2 #-rdm endif ifeq ($(_FC),craycc) COPTIONS = -O