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diff -Naur gamess/comp gamess-new/comp
--- gamess/comp 2007-03-24 18:21:35.000000000 -0400
+++ gamess-new/comp 2007-04-17 15:02:02.000000000 -0400
@@ -12,8 +12,8 @@
# 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...
#
@@ -1112,7 +1112,7 @@
# 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 ($FORTRAN)
#
@@ -1131,7 +1131,7 @@
# Pentium II fractionally). None of these optimizations are used below.
#
case g77:
- set OPT = '-O2'
+ set gentoo-OPT = '-O2'
if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
#
@@ -1167,7 +1167,7 @@
# -std=legacy suppresses warnings about use of f77 constructs.
#
case gfortran:
- set OPT='-O2'
+ set gentoo-OPT = '-O2'
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
if (($MODULE == qeigen) || ($MODULE == int2c)) then
mv $MODULE.f $MODULE.junk
@@ -1194,7 +1194,7 @@
# but that may cause certain ifort versions to fail on some files.
#
case ifort:
- set OPT = '-O3'
+ set gentoo-OPT = '-O2'
if ($MODULE == delocl) set OPT='-O0' # from Cheol
if ($MODULE == zheev) set OPT='-O0'
set echo
diff -Naur gamess/compall gamess-new/compall
--- gamess/compall 2007-03-24 12:44:31.000000000 -0400
+++ gamess-new/compall 2007-04-17 15:02:09.000000000 -0400
@@ -13,8 +13,8 @@
# sgi32,sgi64,sun32,sun64
# 2. Choose your GAMESS directory tree.
#
-set TARGET=ibm64
-chdir /u1/mike/gamess
+set TARGET=linux32
+#chdir /u1/mike/gamess
#
# ----- and now the script begins...
#
@@ -412,7 +412,7 @@
#
# optional Nuclear-Electronic Orbital method, using NEO code
#
-set NEO=false
+set NEO=true
if ($NEO == true) then
./comp neo
./comp neobas
diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi
--- gamess/ddi/compddi 2007-03-19 13:51:55.000000000 -0400
+++ gamess-new/ddi/compddi 2007-04-17 15:02:48.000000000 -0400
@@ -15,7 +15,7 @@
# linux32,linux64,linux-ia64,mac32,macG5,necsx,
# sgi32,sgi64,sun32,sun64
#
- set TARGET = ibm64
+ set TARGET = linux32
# 2. Choose DDI communication layer, the only legal values are
# sockets,mixed,mpi,shmem,lapi,armci
@@ -535,9 +535,9 @@
#
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)
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 2007-04-17 15:03:01.000000000 -0400
@@ -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 2007-03-24 12:44:22.000000000 -0400
+++ gamess-new/lked 2007-04-17 15:04:16.000000000 -0400
@@ -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...
#
@@ -285,22 +285,22 @@
#
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:
diff -Naur gamess/runall gamess-new/runall
--- gamess/runall 2007-03-05 16:59:51.000000000 -0500
+++ gamess-new/runall 2007-04-17 15:04:31.000000000 -0400
@@ -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 2007-03-14 18:23:34.000000000 -0400
+++ gamess-new/rungms 2007-04-17 15:06:23.000000000 -0400
@@ -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=$2 # revision number of the executable created by 'lked' step
@@ -119,14 +119,14 @@
#
set echo
# ASCII input files (see explanation above)
-setenv ERICFMT ~mike/gamess/ericfmt.dat
-setenv MCPPATH ~mike/gamess/mcpdata
+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
+setenv MCPPATH /usr/share/gamess/mcpdata
setenv EXTBAS /dev/null
setenv NUCBAS /dev/null
#
-setenv IRCDATA ~$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
@@ -156,8 +156,8 @@
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
@@ -242,7 +242,7 @@
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
@@ -343,7 +343,7 @@
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)
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