From 769652725b776f0d1d0deded22f55db24c0ced1c Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 4 Apr 2024 15:22:48 -0700 Subject: [PATCH 1/5] Intel OneApi 2024.1 --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 050463028c..e0fdf0b2ea 100755 --- 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 ;\ From 89c2d0f8c3f13b17a21d5d5b392482a99c31caae Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 4 Apr 2024 17:14:36 -0700 Subject: [PATCH 2/5] fix compiler name --- travis/build_env.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index e0fdf0b2ea..3b608d4fdb 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -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 From 0aff544364bf05309634b9f133ab11cc1fb290c3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 8 Apr 2024 15:03:56 -0700 Subject: [PATCH 3/5] fix acos() FPE --- src/cons/cons_utils.F | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/cons/cons_utils.F b/src/cons/cons_utils.F index 19a5b8b2f3..44a6456caa 100644 --- a/src/cons/cons_utils.F +++ b/src/cons/cons_utils.F @@ -529,6 +529,7 @@ c 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 @@ c 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) From a23f95d21ad00671a301d89c4d4c9353b3795ecb Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 8 Apr 2024 15:04:16 -0700 Subject: [PATCH 4/5] clean txt files generated by tools compilation --- src/tools/GNUmakefile | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index 4c33ee4260..2f6e049b80 100644 --- 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 # From 6536f2a56e6bb1d53a551a17f0f0da141c611228 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 15 Apr 2024 10:53:13 -0700 Subject: [PATCH 5/5] spelling --- src/util/errquit.F | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/util/errquit.F b/src/util/errquit.F index 48cfdfac92..bd886dbed7 100644 --- a/src/util/errquit.F +++ b/src/util/errquit.F @@ -82,7 +82,7 @@ c #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 @@ c #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