Merge pull request nwchemgit#965 from edoapra/make44

updates
jeffhammond · Apr 15, 2024 · 183bcec · 183bcec
2 parents cd83449 + 6536f2a
commit 183bcec
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Showing 4 changed files with 15 additions and 10 deletions.
diff --git a/src/cons/cons_utils.F b/src/cons/cons_utils.F
@@ -529,6 +529,7 @@ subroutine cons_dihed(r1,r2,r3,r4,phi,mode)
       double precision s52,s63,s1263,s5263
       integer k
       double precision phi0
+      double precision acos_in
       character*30 pname
 c    
       pname = "cons_dihed"
@@ -544,8 +545,10 @@ subroutine cons_dihed(r1,r2,r3,r4,phi,mode)
       call cons_ddot(r52,r52,s52)
       call cons_ddot(r63,r63,s63)
       call cons_ddot(r52,r63,s5263)
-
-      phi0 = acos(s5263/sqrt(s52*s63))
+      acos_in=s5263/sqrt(s52*s63)
+c     keeps acos value between -1 and 1
+      acos_in=sign(min(1d0,abs(acos_in)),acos_in)
+      phi0 = acos(acos_in)
 
       call cons_ddot(r12,r63,s1263)
 

diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
@@ -761,6 +761,7 @@ $(STAMP_DIR):
 
 clean:
 	@test -e $(BUILDDIR)/Makefile && { cd $(BUILDDIR) && $(MAKE) clean; } || echo "Not configured"
+	rm -f ../mpi_include.txt ../ga*txt
 
 realclean:
 	@rm -rf $(BUILDDIR) $(INSTALLDIR) *amp
@@ -770,6 +771,7 @@ cleanlibga:
 	cd ob && ar -x ../build/.libs/libga.a && rm -f ../build/.libs/libga.a && ar crv ../build/.libs/libga.a *.o && mkdir -p ../install/lib && cp ../build/.libs/libga.a ../install/lib
 	cd ..
 	rm -rf ob
+	rm -f ../mpi_include.txt ../ga*txt
 
 
 #

diff --git a/src/util/errquit.F b/src/util/errquit.F
@@ -82,7 +82,7 @@ subroutine errquit(string, icode, errcode)
 #endif
 c     
       if (errcode .eq. RTDB_ERR) then
-         write(LuOut,*) 'An error occured in the Runtime Database'
+         write(LuOut,*) 'An error occurred in the Runtime Database'
       endif
 c     
       if (errcode .eq. BASIS_ERR) then
@@ -119,11 +119,11 @@ subroutine errquit(string, icode, errcode)
 #endif
 c
       if (errcode .eq. INT_ERR) then
-         write(LuOut,*) 'An error occured while computing integrals'
+         write(LuOut,*) 'An error occurred while computing integrals'
       endif
 c
       if (errcode .eq. DISK_ERR) then
-         write(LuOut,*) 'An error occured while trying to read or ',
+         write(LuOut,*) 'An error occurred while trying to read or ',
      &        'write to disk space'
       endif
 c

diff --git a/travis/build_env.sh b/travis/build_env.sh
@@ -142,10 +142,10 @@ if [[ "$os" == "Linux" ]]; then
 	    export TERM=dumb
             rm -f l_Base*sh l_HP*sh
 	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  dir_base="992857b9-624c-45de-9701-f6445d845359"
-			  dir_hpc="0722521a-34b5-4c41-af3f-d5d14e88248d"
-			  base="l_BaseKit_p_2023.2.0.49397"
-			  hpc="l_HPCKit_p_2023.2.0.49440"
+			  dir_base="fdc7a2bc-b7a8-47eb-8876-de6201297144"
+			  dir_hpc="7f096850-dc7b-4c35-90b5-36c12abd9eaa"
+			  base="l_BaseKit_p_2024.1.0.596"
+			  hpc="l_HPCKit_p_2024.1.0.560"
 			  wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \
 			      && wget -nv  https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \
 			      && break ;\
@@ -191,7 +191,7 @@ if [[ "$os" == "Linux" ]]; then
 	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl*
 	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_*
 	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_*
-	    intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro"
+	    intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler"
 	    if [[ "$MPI_IMPL" == "intel" ]]; then
 		intel_components+=":intel.oneapi.lin.mpi.devel"
 	    fi