diff -urN gamess.orig/comp gamess.new/comp --- gamess.orig/comp 2013-05-03 23:18:53.000000000 +0300 +++ gamess.new/comp 2013-09-28 18:32:46.621341822 +0300 @@ -1544,7 +1544,7 @@ # g77 does not support FORTRAN logical units above 99, or 128 bit math. # case g77: - set OPT = '-O2' + set gentoo-OPT = '-O2' if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 if ($MODULE == zheev) set OPT='-O0' # defensive compiling if (($MODULE == qeigen) || ($MODULE == int2c)) then @@ -1574,7 +1574,7 @@ # -std=legacy suppresses warnings about use of f77 constructs. # case gfortran: - set OPT='-O2' + set gentoo-OPT='-O2' if ($MODULE == zheev) set OPT='-O0' # defensive compiling if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 if ($GMS_GFORTRAN_VERNO == 4.6) then @@ -1636,7 +1636,7 @@ # optimizations in 32 bit mode, as a function of the ifort version. # case ifort: - set OPT = '-O3' + set gentoo-OPT = '-O2' if ($MODULE == delocl) set OPT='-O0' # from Cheol if ($MODULE == prpamm) set OPT='-O0' # for exam13 if ($MODULE == zheev) set OPT='-O0' @@ -1755,7 +1755,7 @@ # -finit-real= could be interesting debug opt # -fno-automatic forces static storage of all local variables # -fno-whole-file suppresses argument's data type checking - set OPT='-O2' + set gentoo-OPT='-O2' if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" if ($GMS_GFORTRAN_VERNO == 4.6) then @@ -1804,6 +1804,7 @@ breaksw case 4.6: case 4.7: + case 4.8: set EXTRAOPT="$EXTRAOPT -fno-whole-file" breaksw default: @@ -1833,7 +1834,7 @@ # -WB means warn but don't fail on out-of-bounds array references # -ftz flushes underflow results to zero # - set OPT = '-O2' + set gentoo-OPT = '-O2' if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" # alas, I'm so tired of hearing about so many versions failing to # diagonalize, that this time critical code is run w/o optimization. diff -urN gamess.orig/ddi/compddi gamess.new/ddi/compddi --- gamess.orig/ddi/compddi 2013-05-03 23:14:15.000000000 +0300 +++ gamess.new/ddi/compddi 2013-09-28 18:09:10.390246354 +0300 @@ -640,7 +640,7 @@ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c - set CC = 'gcc' + set gentoo-CC = 'gcc' set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" set CLIBS = "-lpthread" @@ -694,7 +694,7 @@ set ARCH='-m64' if (`uname -p` == ia64) set ARCH='' - set CC = 'gcc' + set gentoo-CC = 'gcc' set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" set CLIBS = "-lpthread" diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess.new/ddi/kickoff/ddikick.c --- gamess.orig/ddi/kickoff/ddikick.c 2011-11-22 21:54:33.000000000 +0200 +++ gamess.new/ddi/kickoff/ddikick.c 2013-09-28 18:10:27.380423340 +0300 @@ -105,7 +105,7 @@ remoteshell = argv[++i]; } else { if((remoteshell = getenv("DDI_RSH")) == NULL) { - remoteshell = (char *) strdup("rsh"); + remoteshell = (char *) strdup("ssh"); } } diff -urN gamess.orig/gms-files.csh gamess.new/gms-files.csh --- gamess.orig/gms-files.csh 2013-05-03 22:18:03.000000000 +0300 +++ gamess.new/gms-files.csh 2013-09-28 18:28:04.952744349 +0300 @@ -28,7 +28,7 @@ # to see all the file definitions (one is just below). # #---quiet---set echo -setenv AUXDATA $GMSPATH/auxdata +setenv AUXDATA /usr/share/gamess setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv POSBAS /dev/null diff -urN gamess.orig/lked gamess.new/lked --- gamess.orig/lked 2013-05-17 19:15:06.000000000 +0300 +++ gamess.new/lked 2013-09-28 18:20:14.922777944 +0300 @@ -384,17 +384,17 @@ switch ($GMS_FORTRAN) case g77: set LDR='g77' - set LDOPTS=' ' # add '-Wl,-M' to see load map + set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map set FORTLIBS=' ' breaksw case gfortran: set LDR='gfortran' - set LDOPTS=' ' + set gentoo-LDOPTS=' ' set FORTLIBS=' ' breaksw case ifort: set LDR='ifort' - set LDOPTS=' ' # add '-Wl,-M' to see load map + set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map set FORTLIBS='-Vaxlib' breaksw case pgfortran @@ -405,7 +405,7 @@ breaksw case f2c: set LDR='gcc' - set LDOPTS=' ' + set gentoo-LDOPTS=' ' set FORTLIBS='-lf2c -lm' breaksw default: @@ -458,12 +458,7 @@ # Otherwise, attempt a link against shared object libs. # See the 64 bit Atlas below for a way to fix the linker's # not being able to locate -lf77blas, if that happens. - if (-e $GMS_MATHLIB_PATH/libf77blas.a) then - set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" - set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" - else - set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" - endif + set MATHLIBS=`${PKG_CONFIG} --libs blas` set BLAS=' ' breaksw @@ -497,12 +492,12 @@ switch ($GMS_FORTRAN) case gfortran: set LDR='gfortran' - set LDOPTS=' ' + set gentoo-LDOPTS=' ' set FORTLIBS=' ' breaksw case ifort: set LDR='ifort' - set LDOPTS='-i8' # -Wl,-M generates a load map + set gentoo-LDOPTS=' ' # -Wl,-M generates a load map # this auxiliary library seems to have disappeared in ifort 10 set FORTLIBS=' ' if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' @@ -619,13 +614,7 @@ # ln -s liblapack_atlas.so.3.0 liblapack.so # ln -s liblapack.so.3.0 liblapack.so # It is strange the RPM's don't do these soft links for us. - if (-e $GMS_MATHLIB_PATH/libf77blas.a) then - set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" - set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" - else - set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" - if ($CCHEM == true) set MATHLIBS="$MATHLIBS -llapack" - endif + set MATHLIBS=`${PKG_CONFIG} --libs blas` set BLAS=' ' breaksw diff -urN gamess.orig/runall gamess.new/runall --- gamess.orig/runall 2012-02-03 01:55:01.000000000 +0200 +++ gamess.new/runall 2013-09-28 18:20:59.446867749 +0300 @@ -46,7 +46,7 @@ xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM sleep 2 else - ./rungms exam$NUM $VERNO 1 >& exam$NUM.log + rungms exam$NUM $VERNO 1 >& exam$NUM.log endif @ i++ end diff -urN gamess.orig/rungms gamess.new/rungms --- gamess.orig/rungms 2013-05-17 19:15:11.000000000 +0300 +++ gamess.new/rungms 2013-09-28 18:26:53.268594417 +0300 @@ -60,9 +60,9 @@ # See also a very old LoadLeveler "ll-gms" for some IBM systems. # set TARGET=sockets -set SCR=/scr/$USER -set USERSCR=~$USER/scr -set GMSPATH=/u1/mike/gamess +set SCR=`pwd` +set USERSCR=`pwd` +set GMSPATH=/usr/bin # set JOB=$1 # name of the input file xxx.inp, give only the xxx part set VERNO=$2 # revision number of the executable created by 'lked' step