| 1 |
alexxy 10/05/30 07:00:01 |
| 2 |
|
| 3 |
Added: gamess-20100325.2.gentoo.patch |
| 4 |
Log: |
| 5 |
[sci-chemistry/gamess] make it build with new buildsystem |
| 6 |
(Portage version: 2.2_rc67/cvs/Linux x86_64) |
| 7 |
|
| 8 |
Revision Changes Path |
| 9 |
1.1 sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch |
| 10 |
|
| 11 |
file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch?rev=1.1&view=markup |
| 12 |
plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch?rev=1.1&content-type=text/plain |
| 13 |
|
| 14 |
Index: gamess-20100325.2.gentoo.patch |
| 15 |
=================================================================== |
| 16 |
diff -urN gamess.orig/comp gamess/comp |
| 17 |
--- gamess.orig/comp 2010-05-04 22:11:54.000000000 +0400 |
| 18 |
+++ gamess/comp 2010-05-30 03:46:52.000000000 +0400 |
| 19 |
@@ -1336,7 +1336,7 @@ |
| 20 |
# g77 does not support FORTRAN logical units above 99, or 128 bit math. |
| 21 |
# |
| 22 |
case g77: |
| 23 |
- set OPT = '-O2' |
| 24 |
+ set gentoo-OPT = '-O2' |
| 25 |
if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 |
| 26 |
if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
| 27 |
if (($MODULE == qeigen) || ($MODULE == int2c)) then |
| 28 |
@@ -1366,7 +1366,7 @@ |
| 29 |
# -std=legacy suppresses warnings about use of f77 constructs. |
| 30 |
# |
| 31 |
case gfortran: |
| 32 |
- set OPT='-O2' |
| 33 |
+ set gentoo-OPT = '-O2' |
| 34 |
if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
| 35 |
if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 |
| 36 |
if (($MODULE == qeigen) || ($MODULE == int2c)) then |
| 37 |
@@ -1392,7 +1392,7 @@ |
| 38 |
# optimizations in 32 bit mode, as a function of the ifort version. |
| 39 |
# |
| 40 |
case ifort: |
| 41 |
- set OPT = '-O3' |
| 42 |
+ set gentoo-OPT = '-O2' |
| 43 |
if ($MODULE == delocl) set OPT='-O0' # from Cheol |
| 44 |
if ($MODULE == zheev) set OPT='-O0' |
| 45 |
set echo |
| 46 |
@@ -1504,7 +1504,7 @@ |
| 47 |
|
| 48 |
case gfortran: |
| 49 |
# -finit-real=<zero|inf|-inf|nan> could be interesting debug opt |
| 50 |
- set OPT='-O2' |
| 51 |
+ set gentoo-OPT = '-O2' |
| 52 |
if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
| 53 |
if (($MODULE == qeigen) || ($MODULE == int2c)) then |
| 54 |
mv -f $MODULE.f $MODULE.junk |
| 55 |
@@ -1533,7 +1533,7 @@ |
| 56 |
# -WB means warn but don't fail on out-of-bounds array references |
| 57 |
# -ftz flushes underflow results to zero |
| 58 |
# |
| 59 |
- set OPT = '-O2' |
| 60 |
+ set gentoo-OPT = '-O2' |
| 61 |
if ($MODULE == guess) set OPT='-O0' # 10.0, exam39 |
| 62 |
if ($MODULE == locpol) set OPT='-O1' # 10.0, makefp/gmres |
| 63 |
if ($MODULE == morokm) set OPT='-O0' # Jan Fredin |
| 64 |
diff -urN gamess.orig/compall gamess/compall |
| 65 |
--- gamess.orig/compall 2010-05-11 23:22:04.000000000 +0400 |
| 66 |
+++ gamess/compall 2010-05-30 03:46:16.000000000 +0400 |
| 67 |
@@ -84,15 +84,14 @@ |
| 68 |
endif |
| 69 |
endif |
| 70 |
if ($TARGET == linux32) set extraflags='-DLINUX32' |
| 71 |
-if ($TARGET == linux64) then |
| 72 |
+if ($TARGET == linux64) then |
| 73 |
+ set chip=`uname -m` |
| 74 |
# Ubuntu uses the non-standard -m flag, its -p replies "unknown" |
| 75 |
- set chip=`uname -p` |
| 76 |
- if ($chip == unknown) set chip=`uname -m` |
| 77 |
- if ($chip == x86_64) set extraflags='-DLINUX64 -m64' |
| 78 |
- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits |
| 79 |
+ if ($chip == x86_64) set extraflags='-DLINUX64 -m64' |
| 80 |
+ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits |
| 81 |
endif |
| 82 |
if ($TARGET == mac32) set extraflags='-DLINUX32' |
| 83 |
-if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' |
| 84 |
+if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' |
| 85 |
if ($TARGET == necsx) set extraflags='-DNECSX -size_t64' |
| 86 |
if ($TARGET == sgi32) set extraflags='-DSGI32 -n32' |
| 87 |
if ($TARGET == sgi64) set extraflags='-DSGI64 -64' |
| 88 |
diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi |
| 89 |
--- gamess.orig/ddi/compddi 2010-05-10 17:34:25.000000000 +0400 |
| 90 |
+++ gamess/ddi/compddi 2010-05-30 03:46:16.000000000 +0400 |
| 91 |
@@ -640,7 +640,7 @@ |
| 92 |
|
| 93 |
set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c |
| 94 |
|
| 95 |
- set CC = 'gcc' |
| 96 |
+ set gentoo-CC = 'gcc' |
| 97 |
set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" |
| 98 |
set CLIBS = "-lpthread" |
| 99 |
|
| 100 |
@@ -693,7 +693,7 @@ |
| 101 |
set ARCH='-m64' |
| 102 |
if (`uname -p` == ia64) set ARCH='' |
| 103 |
|
| 104 |
- set CC = 'gcc' |
| 105 |
+ set gentoo-CC = 'gcc' |
| 106 |
set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" |
| 107 |
set CLIBS = "-lpthread" |
| 108 |
|
| 109 |
diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c |
| 110 |
--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 14:16:12.000000000 +0400 |
| 111 |
+++ gamess/ddi/kickoff/ddikick.c 2010-05-30 03:46:16.000000000 +0400 |
| 112 |
@@ -105,7 +105,7 @@ |
| 113 |
remoteshell = argv[++i]; |
| 114 |
} else { |
| 115 |
if((remoteshell = getenv("DDI_RSH")) == NULL) { |
| 116 |
- remoteshell = (char *) strdup("rsh"); |
| 117 |
+ remoteshell = (char *) strdup("ssh"); |
| 118 |
} |
| 119 |
} |
| 120 |
|
| 121 |
diff -urN gamess.orig/lked gamess/lked |
| 122 |
--- gamess.orig/lked 2010-05-06 22:00:32.000000000 +0400 |
| 123 |
+++ gamess/lked 2010-05-30 03:46:16.000000000 +0400 |
| 124 |
@@ -61,7 +61,7 @@ |
| 125 |
# |
| 126 |
# optional Nuclear-Electronic Orbital method, using NEO code |
| 127 |
# neostb.o is dummy substitute from the standard GAMESS distribution. |
| 128 |
-set NEO=false |
| 129 |
+set NEO=true |
| 130 |
if ($NEO == true) then |
| 131 |
set NEOOBJ="neo.o neobas.o neocas.o neoden.o neofci.o" |
| 132 |
set NEOOBJ="$NEOOBJ neog2a.o neog2b.o neog2c.o neogrd.o" |
| 133 |
@@ -372,17 +372,17 @@ |
| 134 |
switch ($GMS_FORTRAN) |
| 135 |
case g77: |
| 136 |
set LDR='g77' |
| 137 |
- set LDOPTS=' ' # add '-Wl,-M' to see load map |
| 138 |
+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map |
| 139 |
set FORTLIBS=' ' |
| 140 |
breaksw |
| 141 |
case gfortran: |
| 142 |
set LDR='gfortran' |
| 143 |
- set LDOPTS=' ' |
| 144 |
+ set gentoo-LDOPTS=' ' |
| 145 |
set FORTLIBS=' ' |
| 146 |
breaksw |
| 147 |
case ifort: |
| 148 |
set LDR='ifort' |
| 149 |
- set LDOPTS=' ' # add '-Wl,-M' to see load map |
| 150 |
+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map |
| 151 |
set FORTLIBS='-Vaxlib' |
| 152 |
breaksw |
| 153 |
case pgf77: |
| 154 |
@@ -392,7 +392,7 @@ |
| 155 |
breaksw |
| 156 |
case f2c: |
| 157 |
set LDR='gcc' |
| 158 |
- set LDOPTS=' ' |
| 159 |
+ set gentoo-LDOPTS=' ' |
| 160 |
set FORTLIBS='-lf2c -lm' |
| 161 |
breaksw |
| 162 |
default: |
| 163 |
@@ -441,12 +441,7 @@ |
| 164 |
# If the ATLAS comes with static libraries, link to them |
| 165 |
# so that only the compile node has to have the libraries. |
| 166 |
# Otherwise, attempt a link against shared object libs. |
| 167 |
- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then |
| 168 |
- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" |
| 169 |
- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" |
| 170 |
- else |
| 171 |
- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" |
| 172 |
- endif |
| 173 |
+ set MATHLIBS=`pkg-config --libs blas` |
| 174 |
set BLAS=' ' |
| 175 |
breaksw |
| 176 |
|
| 177 |
@@ -480,12 +475,12 @@ |
| 178 |
switch ($GMS_FORTRAN) |
| 179 |
case gfortran: |
| 180 |
set LDR='gfortran' |
| 181 |
- set LDOPTS=' ' |
| 182 |
+ set gentoo-LDOPTS=' ' |
| 183 |
set FORTLIBS=' ' |
| 184 |
breaksw |
| 185 |
case ifort: |
| 186 |
set LDR='ifort' |
| 187 |
- set LDOPTS='-i8' # -Wl,-M generates a load map |
| 188 |
+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map |
| 189 |
# this auxiliary library seems to have disappeared in ifort 10 |
| 190 |
set FORTLIBS=' ' |
| 191 |
if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' |
| 192 |
@@ -551,12 +546,7 @@ |
| 193 |
# If the ATLAS comes with static libraries, link to them |
| 194 |
# so that only the compile node has to have the libraries. |
| 195 |
# Otherwise, attempt a link against shared object libs. |
| 196 |
- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then |
| 197 |
- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" |
| 198 |
- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" |
| 199 |
- else |
| 200 |
- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" |
| 201 |
- endif |
| 202 |
+ set MATHLIBS=`pkg-config --libs blas` |
| 203 |
set BLAS=' ' |
| 204 |
breaksw |
| 205 |
|
| 206 |
diff -urN gamess.orig/runall gamess/runall |
| 207 |
--- gamess.orig/runall 2009-02-28 02:57:18.000000000 +0300 |
| 208 |
+++ gamess/runall 2010-05-30 03:46:16.000000000 +0400 |
| 209 |
@@ -10,7 +10,6 @@ |
| 210 |
# |
| 211 |
# Only the following two lines need to be customized: |
| 212 |
# |
| 213 |
-chdir /u1/mike/gamess |
| 214 |
set VERNO=00 |
| 215 |
# |
| 216 |
# Loop over all Ntest jobs supplied with GAMESS |
| 217 |
@@ -27,7 +26,7 @@ |
| 218 |
gms -v $VERNO -q ti -l exam$NUM.log exam$NUM |
| 219 |
sleep 5 |
| 220 |
else |
| 221 |
- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log |
| 222 |
+ rungms exam$NUM $VERNO 1 >& exam$NUM.log |
| 223 |
endif |
| 224 |
@ i++ |
| 225 |
end |
| 226 |
diff -urN gamess.orig/rungms gamess/rungms |
| 227 |
--- gamess.orig/rungms 2010-05-06 23:08:56.000000000 +0400 |
| 228 |
+++ gamess/rungms 2010-05-30 03:46:16.000000000 +0400 |
| 229 |
@@ -55,7 +55,7 @@ |
| 230 |
# one for LoadLeveler "ll-gms" on the IBM SP line. |
| 231 |
# |
| 232 |
set TARGET=sockets |
| 233 |
-set SCR=/scr/$USER |
| 234 |
+set SCR=`pwd` |
| 235 |
# |
| 236 |
set JOB=$1 # name of the input file xxx.inp, give only the xxx part |
| 237 |
set VERNO=$2 # revision number of the executable created by 'lked' step |
| 238 |
@@ -122,17 +122,17 @@ |
| 239 |
# |
| 240 |
set echo |
| 241 |
# ASCII input files (see explanation above) |
| 242 |
-setenv ERICFMT ~mike/gamess/ericfmt.dat |
| 243 |
-setenv MCPPATH ~mike/gamess/mcpdata |
| 244 |
+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat |
| 245 |
+setenv MCPPATH /usr/share/gamess/mcpdata |
| 246 |
setenv EXTBAS /dev/null |
| 247 |
setenv NUCBAS /dev/null |
| 248 |
# |
| 249 |
-setenv MAKEFP ~$USER/scr/$JOB.efp |
| 250 |
-setenv GAMMA ~$USER/scr/$JOB.gamma |
| 251 |
-setenv TRAJECT ~$USER/scr/$JOB.trj |
| 252 |
-setenv RESTART ~$USER/scr/$JOB.rst |
| 253 |
+setenv MAKEFP $SCR/$JOB.efp |
| 254 |
+setenv GAMMA $SCR/$JOB.gamma |
| 255 |
+setenv TRAJECT $SCR/$JOB.trj |
| 256 |
+setenv RESTART $SCR/$JOB.rst |
| 257 |
setenv INPUT $SCR/$JOB.F05 |
| 258 |
-setenv PUNCH ~$USER/scr/$JOB.dat |
| 259 |
+setenv PUNCH $SCR/$JOB.dat |
| 260 |
setenv AOINTS $SCR/$JOB.F08 |
| 261 |
setenv MOINTS $SCR/$JOB.F09 |
| 262 |
setenv DICTNRY $SCR/$JOB.F10 |
| 263 |
@@ -311,7 +311,7 @@ |
| 264 |
if (null$4 == null) set ELGNAME=ELGFILE |
| 265 |
set echo |
| 266 |
setenv AOINTS $SCR/$ELGNAME.F08 |
| 267 |
- setenv ELGDOS ~$USER/scr/$JOB.ldos |
| 268 |
+ setenv ELGDOS $SCR/$JOB.ldos |
| 269 |
setenv ELGDAT $SCR/$ELGNAME.F71 |
| 270 |
setenv ELGPAR $SCR/$ELGNAME.F72 |
| 271 |
setenv ELGCUT $SCR/$ELGNAME.F74 |
| 272 |
@@ -439,7 +439,7 @@ |
| 273 |
if ($os == AIX) set GMSPATH=/u1/mike/gamess |
| 274 |
if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess |
| 275 |
if ($os == HP-UX) set GMSPATH=/zr/mike/gamess |
| 276 |
- if ($os == Linux) set GMSPATH=/cu/mike/gamess |
| 277 |
+ if ($os == Linux) set GMSPATH=/usr/bin |
| 278 |
if ($os == OSF1) set GMSPATH=/in/mike/gamess |
| 279 |
if ($os == SunOS) set GMSPATH=/hf/mike/gamess |
| 280 |
# special compilation for Sun E450 uSPARC (uname also= SunOS) |
| 281 |
@@ -485,67 +485,6 @@ |
| 282 |
set NNODES=1 |
| 283 |
set HOSTLIST=(`hostname`) |
| 284 |
endif |
| 285 |
-# |
| 286 |
-# 2. This is an example of how to run on a 4-way SMP enclosure, |
| 287 |
-# where all CPUs (aka COREs) are inside a -single- NODE. |
| 288 |
-# The example is repeated for some nodes we use as 2-way's. |
| 289 |
- if ($NCPUS > 1) then |
| 290 |
- switch (`hostname`) |
| 291 |
- case ti.msg.chem.iastate.edu: |
| 292 |
- case cd.msg.chem.iastate.edu: |
| 293 |
- case zn.msg.chem.iastate.edu: |
| 294 |
- case ni.msg.chem.iastate.edu: |
| 295 |
- case co.msg.chem.iastate.edu: |
| 296 |
- case pb.msg.chem.iastate.edu: |
| 297 |
- case bi.msg.chem.iastate.edu: |
| 298 |
- case po.msg.chem.iastate.edu: |
| 299 |
- case at.msg.chem.iastate.edu: |
| 300 |
- case sc.msg.chem.iastate.edu: |
| 301 |
- if ($NCPUS > 4) set NCPUS=4 |
| 302 |
- set NNODES=1 |
| 303 |
- set HOSTLIST=(`hostname`:cpus=$NCPUS) |
| 304 |
- breaksw |
| 305 |
- case se.msg.chem.iastate.edu: |
| 306 |
- case sb.msg.chem.iastate.edu: |
| 307 |
- case br.msg.chem.iastate.edu: |
| 308 |
- if ($NCPUS > 2) set NCPUS=2 |
| 309 |
- set NNODES=1 |
| 310 |
- set HOSTLIST=(`hostname`:cpus=$NCPUS) |
| 311 |
- breaksw |
| 312 |
- default: |
| 313 |
- echo I do not know how to run this node in parallel. |
| 314 |
- exit 20 |
| 315 |
- endsw |
| 316 |
- endif |
| 317 |
-# |
| 318 |
-# 3. A phony example, of six uniprocessors (arbitrary names) |
| 319 |
-# Because they are uniprocessors, we just set NNODES = NCPUS. |
| 320 |
-# Since their names never change, we just can just specify them. |
| 321 |
-# Note that we can use a short name like 'bb' if and only if |
| 322 |
-# system name resolution can map them onto the true host names. |
| 323 |
- if (`hostname` == aa.msg.chem.iastate.edu) then |
| 324 |
- set NNODES=$NCPUS |
| 325 |
- set HOSTLIST=(aa bb cc dd ee ff) |
| 326 |
- endif |
| 327 |
-# |
| 328 |
-# 4. An example of 16 uniprocessor boxes in a Beowulf-type cluster. |
| 329 |
-# Because they are uniprocessors, we just set NNODES = NCPUS. |
| 330 |
-# Their host names fall into the pattern fly1 to fly16, |
| 331 |
-# which we can turn into a HOSTLIST with a small loop. |
| 332 |
- if (`hostname` == fly1.fi.ameslab.gov) then |
| 333 |
- set NNODES=$NCPUS |
| 334 |
- set HOSTLIST=() |
| 335 |
- set nmax=$NCPUS |
| 336 |
- if ($nmax > 16) set nmax=16 |
| 337 |
- @ CPU=1 |
| 338 |
- while ($CPU <= $nmax) |
| 339 |
- set HOSTLIST=($HOSTLIST fly$CPU) |
| 340 |
- @ CPU++ |
| 341 |
- end |
| 342 |
- unset $CPU |
| 343 |
- endif |
| 344 |
-# |
| 345 |
-# 5. Scalable Computing Lab's clusters running PBS batch queues. |
| 346 |
# Here the task is to manipulate the dynamically assigned host |
| 347 |
# names into the HOSTLIST string for the kickoff program, |
| 348 |
# and to request the host name of the fast network adapters. |
| 349 |
@@ -554,8 +493,6 @@ |
| 350 |
# |
| 351 |
# The IBM cluster has two Gigabit adapters in each 4-way SMP, |
| 352 |
# while the AXP cluster is based on a Myrinet network. |
| 353 |
- if (`uname` == AIX) set NETEXT=".gig,.gig2" |
| 354 |
- if (`uname` == Linux) set NETEXT=".myri" |
| 355 |
# |
| 356 |
# repeated host names in the PBS host file indicate being assigned |
| 357 |
# CPUs in the same SMP enclosure, which we must count up correctly. |
| 358 |
@@ -586,12 +523,11 @@ |
| 359 |
@ NNODES = 1 |
| 360 |
@ NSMPCPU = 1 |
| 361 |
set spacer1=":cpus=" |
| 362 |
- set spacer2=":netext=" |
| 363 |
while($IPROC <= $nmax) |
| 364 |
set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE` |
| 365 |
set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'` |
| 366 |
if($MYPROC != $MYNODE) then |
| 367 |
- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) |
| 368 |
+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) |
| 369 |
set MYNODE=$MYPROC |
| 370 |
@ NSMPCPU = 0 |
| 371 |
@ NNODES++ |
| 372 |
@@ -599,13 +535,13 @@ |
| 373 |
@ IPROC++ |
| 374 |
@ NSMPCPU++ |
| 375 |
end |
| 376 |
- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) |
| 377 |
+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) |
| 378 |
endif |
| 379 |
# |
| 380 |
# we have now finished setting up a correct HOSTLIST. |
| 381 |
# uncomment the next two if you are doing script debugging. |
| 382 |
-#--echo "The generated host list is" |
| 383 |
-#--echo $HOSTLIST |
| 384 |
+ echo "The generated host list is" |
| 385 |
+ echo $HOSTLIST |
| 386 |
# |
| 387 |
|
| 388 |
# |
| 389 |
diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst |
| 390 |
--- gamess.orig/tools/checktst/checktst 2008-12-30 18:33:09.000000000 +0300 |
| 391 |
+++ gamess/tools/checktst/checktst 2010-05-30 03:46:16.000000000 +0400 |
| 392 |
@@ -3,11 +3,6 @@ |
| 393 |
# Compare the results of GAMESS sample jobs to pre-stored correct values. |
| 394 |
# This script can be executed from any directory with write permissions. |
| 395 |
# Written by D. G. Fedorov, AIST, July 20, 2004. |
| 396 |
-# |
| 397 |
-# Only the path name in the very next line needs to be customized. |
| 398 |
-# |
| 399 |
-set GMSPATH=~/gamess |
| 400 |
- |
| 401 |
# The Ntest outputs are assumed to be named exam01.log, exam02.log, ... |
| 402 |
# but the user will be allowed to specify the directory containing them. |
| 403 |
# |
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