diff options
Diffstat (limited to 'sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch')
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch | 263 |
1 files changed, 263 insertions, 0 deletions
diff --git a/sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch new file mode 100644 index 000000000000..7bf5797bf513 --- /dev/null +++ b/sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch @@ -0,0 +1,263 @@ +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) |