| diff -urN gamess.orig/comp gamess/comp |
| --- gamess.orig/comp 2011-08-11 17:37:48.000000000 +0200 |
| +++ gamess/comp 2011-10-11 15:17:23.349829478 +0200 |
| @@ -1444,7 +1444,7 @@ |
| # 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 |
| @@ -1474,7 +1474,7 @@ |
| # -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 |
| @@ -1500,7 +1500,7 @@ |
| # 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 ($MODULE == zheev) set OPT='-O0' |
| @@ -1617,7 +1617,7 @@ |
| case gfortran: |
| # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt |
| # -fno-automatic forces static storage of all local variables |
| - set OPT='-O2' |
| + set gentoo-OPT = '-O2' |
| if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" |
| if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
| if (($MODULE == qeigen) || ($MODULE == int2c)) then |
| @@ -1648,7 +1648,7 @@ |
| # -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/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 2009-02-28 00:57:18.000000000 +0100 |
| +++ gamess/runall 2011-10-11 12:27:32.195586568 +0200 |
| @@ -10,7 +10,6 @@ |
| # |
| # Only the following two lines need to be customized: |
| # |
| -chdir /u1/mike/gamess |
| set VERNO=00 |
| # |
| # Loop over all Ntest jobs supplied with GAMESS |
| @@ -27,7 +26,7 @@ |
| gms -v $VERNO -q ti -l exam$NUM.log exam$NUM |
| sleep 5 |
| else |
| - ./rungms exam$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 2011-08-04 21:03:11.000000000 +0200 |
| +++ gamess/rungms 2011-10-11 12:30:05.244448126 +0200 |
| @@ -55,7 +55,7 @@ |
| # one for LoadLeveler "ll-gms" on the IBM SP line. |
| # |
| set TARGET=sockets |
| -set SCR=/scr/$USER |
| +set SCR=`pwd` |
| # |
| 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 |
| @@ -144,7 +144,7 @@ |
| # used by the NEO method. See NEO's documentation for more details. |
| # |
| set echo |
| -setenv AUXDATA ~mike/gamess/auxdata |
| +setenv AUXDATA /usr/share/gamess |
| setenv EXTBAS /dev/null |
| setenv NUCBAS /dev/null |
| setenv POSBAS /dev/null |
| @@ -153,12 +153,12 @@ |
| setenv MCPPATH $AUXDATA/MCP |
| setenv BASPATH $AUXDATA/BASES |
| setenv QUANPOL $AUXDATA/QUANPOL |
| -setenv MAKEFP ~$USER/scr/$JOB.efp |
| -setenv GAMMA ~$USER/scr/$JOB.gamma |
| -setenv TRAJECT ~$USER/scr/$JOB.trj |
| -setenv RESTART ~$USER/scr/$JOB.rst |
| +setenv MAKEFP $SCR/$JOB.efp |
| +setenv GAMMA $SCR/$JOB.gamma |
| +setenv TRAJECT $SCR/$JOB.trj |
| +setenv RESTART $SCR/$JOB.rst |
| setenv INPUT $SCR/$JOB.F05 |
| -setenv PUNCH ~$USER/scr/$JOB.dat |
| +setenv PUNCH $SCR/$JOB.dat |
| setenv AOINTS $SCR/$JOB.F08 |
| setenv MOINTS $SCR/$JOB.F09 |
| setenv DICTNRY $SCR/$JOB.F10 |
| @@ -347,7 +347,7 @@ |
| if (null$4 == null) set ELGNAME=ELGFILE |
| set echo |
| setenv AOINTS $SCR/$ELGNAME.F08 |
| - setenv ELGDOS ~$USER/scr/$JOB.ldos |
| + setenv ELGDOS $SCR/$JOB.ldos |
| setenv ELGDAT $SCR/$ELGNAME.F71 |
| setenv ELGPAR $SCR/$ELGNAME.F72 |
| setenv ELGCUT $SCR/$ELGNAME.F74 |
| @@ -500,7 +500,7 @@ |
| if ($os == AIX) set GMSPATH=/u1/mike/gamess |
| if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess |
| if ($os == HP-UX) set GMSPATH=/zr/mike/gamess |
| - if ($os == Linux) set GMSPATH=/cu/mike/gamess |
| + if ($os == Linux) set GMSPATH=/usr/bin |
| if ($os == OSF1) set GMSPATH=/in/mike/gamess |
| if ($os == SunOS) set GMSPATH=/hf/mike/gamess |
| # special compilation for Sun E450 uSPARC (uname also= SunOS) |
