diff options
Diffstat (limited to 'sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch')
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch | 221 |
1 files changed, 0 insertions, 221 deletions
diff --git a/sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch b/sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch deleted file mode 100644 index 746f778de006..000000000000 --- a/sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch +++ /dev/null @@ -1,221 +0,0 @@ -diff -Naur gamess/comp gamess-new/comp ---- gamess/comp 2006-11-06 10:17:54.000000000 -0500 -+++ gamess-new/comp 2006-12-13 18:06:06.000000000 -0500 -@@ -11,8 +11,8 @@ - # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=linux-pc -+#chdir /u1/mike/gamess - # - # ---- and now the script begins... - # -@@ -300,6 +300,7 @@ - if ($MODULE == neomp2) set NEOCMP=true - if ($MODULE == neosym) set NEOCMP=true - if ($MODULE == neotrn) set NEOCMP=true -+if ($MODULE == neopos) set NEOCMP=true - if ($NEOCMP == true && $ACTONLY != true) set SRCDIR=qmnuc/neo - # - # ----- Does this module need to be activated? ----- -@@ -701,7 +702,7 @@ - switch ($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 $MODULE.f $MODULE.junk -@@ -1148,7 +1149,7 @@ - # The only thing you need to change is the next line. - # Note: you must make the analogous choice in compddi and lked, as well. - # -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - # - switch ($FORTRAN) - # -@@ -1167,7 +1168,7 @@ - # 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 - # -@@ -1203,7 +1204,7 @@ - # -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 == qeigen) || ($MODULE == int2c)) then - mv $MODULE.f $MODULE.junk -@@ -1230,7 +1231,7 @@ - # but that may cause certain ifort versions to fail on some files. - # - case ifort: -- set OPT = '-O3' -+ set gentoo-OPT = '-O2' - if ($MODULE == delocl) set OPT='-O0' # from Cheol - if ($MODULE == zheev) set OPT='-O0' - set echo -diff -Naur gamess/compall gamess-new/compall ---- gamess/compall 2006-11-19 18:02:49.000000000 -0500 -+++ gamess-new/compall 2006-12-13 09:13:42.000000000 -0500 -@@ -12,8 +12,8 @@ - # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=linux-pc -+#chdir /u1/mike/gamess - # - # ----- and now the script begins... - # -diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi ---- gamess/ddi/compddi 2006-08-30 09:34:15.000000000 -0400 -+++ gamess-new/ddi/compddi 2006-12-13 09:14:23.000000000 -0500 -@@ -14,7 +14,7 @@ - # fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg, - # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64 - # -- set TARGET = ibm64 -+ set TARGET = linux-pc - - # 2. Choose DDI communication layer, the only legal values are - # sockets,mixed,mpi,shmem,lapi -@@ -488,9 +488,9 @@ - # - if($TARGET == linux-pc) 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 ($FORTRAN) -diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess-new/ddi/tools/ddikick/ddikick.c ---- gamess/ddi/tools/ddikick/ddikick.c 2006-06-05 03:15:09.000000000 -0400 -+++ gamess-new/ddi/tools/ddikick/ddikick.c 2006-12-13 09:13:42.000000000 -0500 -@@ -105,7 +105,7 @@ - remoteshell = argv[++i]; - } else { - if((remoteshell = getenv("DDI_RSH")) == NULL) { -- remoteshell = (char *) strdup("rsh"); -+ remoteshell = (char *) strdup("ssh"); - } - } - -diff -Naur gamess/lked gamess-new/lked ---- gamess/lked 2006-11-19 18:02:58.000000000 -0500 -+++ gamess-new/lked 2006-12-13 09:13:42.000000000 -0500 -@@ -14,8 +14,8 @@ - # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=linux-pc -+#chdir /u1/mike/gamess - # - # ---- and now the script begins... - # -@@ -330,22 +330,22 @@ - # - if ($TARGET == linux-pc) then - # -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - # - switch ($FORTRAN) - case g77: - set LDR='g77' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set LIBRARIES=' ' - breaksw - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set LIBRARIES=' ' - breaksw - case ifort: - set LDR='ifort' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set LIBRARIES='-Vaxlib' - breaksw - case pgf77: -diff -Naur gamess/runall gamess-new/runall ---- gamess/runall 2006-11-06 10:04:51.000000000 -0500 -+++ gamess-new/runall 2006-12-13 09:13:42.000000000 -0500 -@@ -10,7 +10,7 @@ - # Edit this file to set the base path to GAMESS, and execute it to be - # sure all the jobs TERMINATED NORMALLY, and got correct numbers too. - # --chdir /u1/mike/gamess -+#chdir /u1/mike/gamess - set VERNO=00 - # - foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \ -diff -Naur gamess/rungms gamess-new/rungms ---- gamess/rungms 2006-11-19 18:09:11.000000000 -0500 -+++ gamess-new/rungms 2006-12-13 09:13:42.000000000 -0500 -@@ -54,7 +54,7 @@ - # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. - # - set TARGET=sockets --set SCR=/scr/$USER -+set SCR=`pwd` - # - set JOB=$1 # name of the input file xxx.inp, give only the xxx part - set VERNO=$2 # revision number of the executable created by 'lked' step -@@ -114,14 +114,14 @@ - # - set echo - # ASCII input files (see explanation above) --setenv ERICFMT ~mike/gamess/ericfmt.dat --setenv MCPPATH ~mike/gamess/mcpdata -+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat -+setenv MCPPATH /usr/share/gamess/mcpdata - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - # --setenv IRCDATA ~$USER/scr/$JOB.irc -+setenv IRCDATA $SCR/$JOB.irc - 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 -@@ -151,8 +151,8 @@ - setenv SOINTY $SCR/$JOB.F32 - setenv SOINTZ $SCR/$JOB.F33 - setenv SORESC $SCR/$JOB.F34 --setenv SIMEN ~$USER/scr/$JOB.simen --setenv SIMCOR ~$USER/scr/$JOB.simcor -+setenv SIMEN $SCR/$JOB.simen -+setenv SIMCOR $SCR/$JOB.simcor - setenv GCILIST $SCR/$JOB.F37 - setenv HESSIAN $SCR/$JOB.F38 - setenv SOCCDAT $SCR/$JOB.F40 -@@ -332,7 +332,7 @@ - if ($os == HP-UX) set GMSPATH=/zr/mike/gamess - if ($os == IRIX) set GMSPATH=/home/hbar4/people/schmidt/gamess - if ($os == IRIX64) set GMSPATH=/home/hbar4/people/schmidt/gamess -- if ($os == Linux) set GMSPATH=/cu/mike/gamess -+ if ($os == Linux) set GMSPATH=/usr/bin - if ($os == OSF1) set GMSPATH=/au/mike/gamess - if ($os == SunOS) set GMSPATH=/hf/mike/gamess - # special compilation for my old Sun (uname also replies SunOS) |