diff -urN gamess.orig/comp gamess/comp --- gamess.orig/comp 2012-05-28 12:21:34.887403398 +0300 +++ gamess/comp 2012-05-28 13:45:38.415079520 +0300 @@ -1486,7 +1486,7 @@ # 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 @@ -1516,7 +1516,7 @@ # -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 (($MODULE == qeigen) || ($MODULE == int2c)) then @@ -1542,7 +1542,7 @@ # 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 ($MODULE == zheev) set OPT='-O0' @@ -1661,13 +1661,14 @@ # -finit-real= could be interesting debug opt # -fno-automatic forces static storage of all local variables # -fno-whole-file suppresses argument's data type checking - set OPT='-O2' + set gentoo-OPT='-O2' + set extraflags='' if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" if ($GMS_GFORTRAN_VERNO == 4.6) then if ($MODULE == tddgrd) set OPT='-O0' # this issue seen in 4.6.1 endif if ($MODULE == zheev) set OPT='-O0' # defensive compiling # as of 4.6 tested in late 2011, gfortran can do q.p.! switch ($GMS_GFORTRAN_VERNO) case 4.0: case 4.1: @@ -1675,7 +1676,6 @@ case 4.3: case 4.4: case 4.5: - set extraflags='' if (($MODULE == qeigen) || ($MODULE == int2c)) then mv -f $MODULE.f $MODULE.junk sed -e "s/Q-/D-/g" \ @@ -1687,6 +1687,11 @@ case 4.6: set extraflags='-fno-whole-file' breaksw + case 4.7: + if ($MODULE == fmoio) set OPT='-O2' # exam37 + if ($MODULE == tddgrd) set OPT='-O0' # exam41 + if ($MODULE == dcscf) set OPT='-O0' # exam44 + breaksw default: echo Unrecognized gfortran version exit 4 @@ -1713,7 +1718,7 @@ # -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. @@ -1882,7 +1887,7 @@ unset echo breaksw case gfortran: - set OPT='-O2' + set gentoo-OPT='-O2' if ($MODULE == zheev) set OPT='-O0' # defensive compiling if (($MODULE == qeigen) || ($MODULE == int2c)) then mv -f $MODULE.f $MODULE.junk diff -urN gamess.orig/compall gamess/compall --- gamess.orig/compall 2011-05-17 22:53:33.000000000 +0200 +++ gamess/compall 2011-10-11 12:13:30.041087251 +0200 @@ -84,12 +84,11 @@ endif endif if ($TARGET == linux32) set extraflags='-DLINUX32' -if ($TARGET == linux64) then +if ($TARGET == linux64) then + set chip=`uname -m` # Ubuntu uses the non-standard -m flag, its -p replies "unknown" - set chip=`uname -p` - if ($chip == unknown) set chip=`uname -m` - if ($chip == x86_64) set extraflags='-DLINUX64 -m64' - if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits + if ($chip == x86_64) set extraflags='-DLINUX64 -m64' + if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits endif if ($TARGET == mac32) set extraflags='-DLINUX32' if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi --- gamess.orig/ddi/compddi 2011-02-15 21:31:30.000000000 +0100 +++ gamess/ddi/compddi 2011-10-11 12:23:45.513796580 +0200 @@ -634,7 +634,7 @@ set FORTRAN=$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" @@ -687,7 +687,7 @@ set ARCH='-m64' if (`uname -p` == ia64) set ARCH='' - set CC = 'gcc' + set gentoo-CC = 'gcc' set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" set CLIBS = "-lpthread" diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c --- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 12:16:12.000000000 +0200 +++ gamess/ddi/kickoff/ddikick.c 2011-10-11 12:25:11.862714681 +0200 @@ -105,7 +105,7 @@ remoteshell = argv[++i]; } else { if((remoteshell = getenv("DDI_RSH")) == NULL) { - remoteshell = (char *) strdup("rsh"); + remoteshell = (char *) strdup("ssh"); } } diff -urN gamess.orig/lked gamess/lked --- gamess.orig/lked 2011-08-11 17:41:02.000000000 +0200 +++ gamess/lked 2011-10-11 12:26:38.564634821 +0200 @@ -53,7 +53,7 @@ # # 3. optional Nuclear-Electronic Orbital method, using NEO code # -set NEO=false +set NEO=true # # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction # see ~/gamess/libcchem/aaa.readme.1st for more information @@ -356,17 +356,17 @@ switch ($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 pgf77: @@ -376,7 +376,7 @@ breaksw case f2c: set LDR='gcc' - set LDOPTS=' ' + set gentoo-LDOPTS=' ' set FORTLIBS='-lf2c -lm' breaksw default: @@ -427,12 +427,7 @@ # 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=`${PKG_CONFIG} --libs blas` set BLAS=' ' breaksw @@ -466,12 +461,12 @@ switch ($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' @@ -556,12 +551,7 @@ # 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" - endif + set MATHLIBS=`${PKG_CONFIG} --libs blas` set BLAS=' ' breaksw diff -urN gamess.orig/runall gamess/runall --- gamess.orig/runall 2012-05-28 13:58:18.589671828 +0300 +++ gamess/runall 2012-05-28 14:00:57.635712103 +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/rungms --- gamess.orig/rungms 2012-05-28 14:03:08.390784789 +0300 +++ gamess/rungms 2012-05-28 14:18:12.424545548 +0300 @@ -57,9 +57,9 @@ # 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=$2 # revision number of the executable created by 'lked' step @@ -1033,7 +1033,7 @@ # in the case of GDDI runs, we save the first PUNCH file only. # If something goes wrong, the .F06.00x, .F07.00x, ... from the # other groups are potentially interesting to look at. -if ($GDDIjob == true) cp $SCR/$JOB.F07 ~/scr/$JOB.dat +if ($GDDIjob == true) cp $SCR/$JOB.F07 $SCR/$JOB.dat # # Clean up the master's scratch directory. # diff -urN gamess.orig/rungms gamess/rungms --- gamess.orig/gms-files.csh 2012-05-28 17:14:57.137387985 +0300 +++ gamess/gms-files.csh 2012-05-28 17:15:31.828413312 +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