diff options
Diffstat (limited to 'sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch')
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch | 360 |
1 files changed, 0 insertions, 360 deletions
diff --git a/sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch deleted file mode 100644 index be7dd2e2cf4d..000000000000 --- a/sci-chemistry/gamess/files/gamess-20090112.1.gentoo.patch +++ /dev/null @@ -1,360 +0,0 @@ -diff -urN gamess.orig/comp gamess/comp ---- gamess.orig/comp 2009-02-20 01:39:06.000000000 +0300 -+++ gamess/comp 2009-02-20 01:39:23.000000000 +0300 -@@ -12,8 +12,8 @@ - # sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=gentoo-target -+#chdir /u1/mike/gamess - # - # ---- and now the script begins... - # -@@ -100,9 +100,7 @@ - # 1st is Fedora Core's, 2nd is ASCI download from ORNL, 3rd is Atlas - # the names of the latter two files on your system might well be - # different from these, edit here and in 'lked' to match your paths. --if (($TARGET == linux32) && (-e /usr/lib/libblas.a)) set BLAS3=true --if (($TARGET == linux32) && (-e /usr/local/bin/libblas-asci.a)) set BLAS3=true --if (($TARGET == linux32) && (-e /usr/local/lib/libatlas.a)) set BLAS3=true -+if ($TARGET == linux32) set BLAS3=true - # For next two, assume that a math library will exist when - # we arrive at the link step: MKL or Atlas or ACML.... - if ($TARGET == linux64) set BLAS3=true -@@ -1144,7 +1142,7 @@ - # The only thing you need to change is the next line. - # Note: you must make the analogous choice in compddi and lked, as well. - # -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - # - switch ($FORTRAN) - # -@@ -1163,7 +1161,7 @@ - # Pentium II fractionally). None of these optimizations are used below. - # - 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 - # -@@ -1199,7 +1197,7 @@ - # -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 -@@ -1229,7 +1227,7 @@ - # 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 == zheev) set OPT='-O0' - set echo -@@ -1375,12 +1373,12 @@ - # Note: you must make the analogous choice in compddi and lked, as well. - # If you wish to use ifort in 64 bit mode, use only target=linux-ia64. - # -- set FORTRAN=gfortran # choose from gfortran, pgf77, pathf90 -+ set FORTRAN=gentoo-g77 # choose from gfortran, pgf77, pathf90 - # - switch ($FORTRAN) - - case gfortran: -- set OPT='-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if (($MODULE == qeigen) || ($MODULE == int2c)) then - mv -f $MODULE.f $MODULE.junk -diff -urN gamess.orig/compall gamess/compall ---- gamess.orig/compall 2009-02-20 01:39:06.000000000 +0300 -+++ gamess/compall 2009-02-20 01:39:23.000000000 +0300 -@@ -13,8 +13,8 @@ - # sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=gentoo-target -+#chdir /u1/mike/gamess - # - # ----- and now the script begins... - # -@@ -150,8 +150,8 @@ - if ($TARGET == axp64) ./comp blas - if ($TARGET == ibm64) ./comp blas - if ($TARGET == ibm-bg) ./comp blas --if ($TARGET == linux32) ./comp blas --if ($TARGET == linux64) ./comp blas -+#if ($TARGET == linux32) ./comp blas -+#if ($TARGET == linux64) ./comp blas - if ($TARGET == linux-ia64) ./comp blas - if ($TARGET == sun32) ./comp blas - if ($TARGET == sun64) ./comp blas -@@ -450,7 +450,7 @@ - # - # optional Nuclear-Electronic Orbital method, using NEO code - # --set NEO=false -+set NEO=true - if ($NEO == true) then - ./comp neo - ./comp neobas -diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi ---- gamess.orig/ddi/compddi 2009-02-20 01:39:06.000000000 +0300 -+++ gamess/ddi/compddi 2009-02-20 01:39:23.000000000 +0300 -@@ -15,7 +15,7 @@ - # linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx, - # sgi32,sgi64,sun32,sun64 - # -- set TARGET = ibm64 -+ set TARGET = gentoo-target - - # 2. Choose DDI communication layer, the only legal values are - # sockets,mixed,mpi,shmem,lapi,armci -@@ -537,9 +537,9 @@ - # - if($TARGET == linux32) then - -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include" - - switch ($FORTRAN) -@@ -578,12 +578,12 @@ - - # for generic 64 bit Linux, choose one of the following, - # gfortran, pgf77, pathf90 -- if ($TARGET == linux64) set FORTRAN=gfortran -+ if ($TARGET == linux64) set FORTRAN=gentoo-g77 - # - # for linux-ia64, leave the choice set to ifort (do not change!) - if ($TARGET == linux-ia64) set FORTRAN=ifort - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - - if ($TARGET == linux64) then - set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include" -diff -urN gamess.orig/ddi/tools/ddikick/ddikick.c gamess/ddi/tools/ddikick/ddikick.c ---- gamess.orig/ddi/tools/ddikick/ddikick.c 2009-02-20 01:39:06.000000000 +0300 -+++ gamess/ddi/tools/ddikick/ddikick.c 2009-02-20 01:39:23.000000000 +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/lked gamess/lked ---- gamess.orig/lked 2009-02-20 01:39:06.000000000 +0300 -+++ gamess/lked 2009-02-20 01:39:23.000000000 +0300 -@@ -15,8 +15,8 @@ - # sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=linux32 -+#chdir /u1/mike/gamess - # - # ---- and now the script begins... - # -@@ -299,22 +299,22 @@ - # - if ($TARGET == linux32) then - # -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - # - switch ($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 LIBRARIES=' ' - breaksw - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set LIBRARIES=' ' - 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 LIBRARIES='-Vaxlib' - breaksw - case pgf77: -@@ -344,22 +344,22 @@ - # Additional libraries (not considered here) are 32 bit versions - # of Atlas, MKL, or ACML, they are perfectly reasonable choices. - # -- set BLASLIBRARY=' ' -- set BLAS='blas.o' # turn this off if a math library exists... -+ set BLASLIBRARY=`pkg-config --libs blas` -+ set BLAS='' - # -- if (-e /usr/lib/libblas.a) then -- set BLASLIBRARY="-lblas" -- set BLAS=' ' -- endif -- if (-e /usr/local/bin/libblas-asci.a) then -- set BLASLIBRARY="/usr/local/bin/libblas-asci.a" -- set BLAS=' ' -- endif -- if (-e /usr/local/lib/libatlas.a) then -- set BLASLIBRARY="/usr/local/lib/libf77blas.a" -- set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a" -- set BLAS=' ' -- endif -+# if (-e /usr/lib/libblas.a) then -+# set BLASLIBRARY="-lblas" -+# set BLAS=' ' -+# endif -+# if (-e /usr/local/bin/libblas-asci.a) then -+# set BLASLIBRARY="/usr/local/bin/libblas-asci.a" -+# set BLAS=' ' -+# endif -+# if (-e /usr/local/lib/libatlas.a) then -+# set BLASLIBRARY="/usr/local/lib/libf77blas.a" -+# set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a" -+# set BLAS=' ' -+# endif - # - if ($BLAS == 'blas.o') then - echo " " -diff -urN gamess.orig/runall gamess/runall ---- gamess.orig/runall 2009-02-20 01:39:07.000000000 +0300 -+++ gamess/runall 2009-02-20 01:39:23.000000000 +0300 -@@ -10,7 +10,7 @@ - # - # Only the following two lines need to be customized: - # --chdir /u1/mike/gamess -+#chdir /u1/mike/gamess - set VERNO=00 - # - # Loop over all Ntest jobs supplied with GAMESS -diff -urN gamess.orig/rungms gamess/rungms ---- gamess.orig/rungms 2009-02-20 01:39:07.000000000 +0300 -+++ gamess/rungms 2009-02-20 01:42:12.000000000 +0300 -@@ -55,7 +55,7 @@ - # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. - # - set TARGET=sockets --set SCR=/scr/$USER -+set SCR=`pwd` - # - set JOB=$1 # name of the input file xxx.inp, give only the xxx part - set VERNO=$2 # revision number of the executable created by 'lked' step -@@ -122,17 +122,17 @@ - # - set echo - # ASCII input files (see explanation above) --setenv ERICFMT ~mike/gamess/ericfmt.dat --setenv MCPPATH ~mike/gamess/mcpdata -+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat -+setenv MCPPATH /usr/share/gamess/mcpdata - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - # --setenv MAKEFP ~$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 -@@ -308,7 +308,7 @@ - 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 -@@ -426,7 +426,7 @@ - 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 ($os == SunOS) set GMSPATH=/hf/mike/gamess - # special compilation for Sun E450 uSPARC (uname also= SunOS) -@@ -471,33 +471,6 @@ - set HOSTLIST=(`hostname`) - endif - # --# 2. This is an example of how to run on a 4-way SMP enclosure, --# where all CPUs (aka COREs) are inside a -single- NODE. --# The example is repeated for some nodes we use as 2-way's. -- if ($NCPUS > 1) then -- switch (`hostname`) -- case ti.msg.chem.iastate.edu: -- case cd.msg.chem.iastate.edu: -- case zn.msg.chem.iastate.edu: -- case ni.msg.chem.iastate.edu: -- case co.msg.chem.iastate.edu: -- case sc.msg.chem.iastate.edu: -- if ($NCPUS > 4) set NCPUS=4 -- set NNODES=1 -- set HOSTLIST=(`hostname`:cpus=$NCPUS) -- breaksw -- case se.msg.chem.iastate.edu: -- case sb.msg.chem.iastate.edu: -- case br.msg.chem.iastate.edu: -- if ($NCPUS > 2) set NCPUS=2 -- set NNODES=1 -- set HOSTLIST=(`hostname`:cpus=$NCPUS) -- breaksw -- default: -- echo I do not know how to run this node in parallel. -- exit 20 -- endsw -- endif - # - # 3. A phony example, of six uniprocessors (arbitrary names) - # Because they are uniprocessors, we just set NNODES = NCPUS. -diff -urN gamess.orig/source/zunix.c gamess/source/zunix.c ---- gamess.orig/source/zunix.c 2009-02-20 01:39:07.000000000 +0300 -+++ gamess/source/zunix.c 2009-02-20 01:39:23.000000000 +0300 -@@ -360,6 +360,7 @@ - #ifdef LINUX32 - - #include <stdlib.h> -+#include <string.h> - int memget_(nwords) int *nwords; - { int nbytes; - nbytes = (*nwords+2)*8; -@@ -441,6 +442,7 @@ - - #include <stdlib.h> - #include <malloc.h> -+#include <string.h> - - #define FORTINT long - |