1 |
markusle 07/10/27 17:00:42 |
2 |
|
3 |
Added: gamess-20070324.3.gentoo.patch |
4 |
digest-gamess-20070324.3 |
5 |
Log: |
6 |
Version bump and keyworded gamess for amd64. An external blas library is now mandatory. |
7 |
(Portage version: 2.1.3.15) |
8 |
|
9 |
Revision Changes Path |
10 |
1.1 sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch |
11 |
|
12 |
file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch?rev=1.1&view=markup |
13 |
plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/files/gamess-20070324.3.gentoo.patch?rev=1.1&content-type=text/plain |
14 |
|
15 |
Index: gamess-20070324.3.gentoo.patch |
16 |
=================================================================== |
17 |
diff -Naur gamess/comp gamess-new/comp |
18 |
--- gamess/comp 2007-07-10 16:00:07.000000000 -0400 |
19 |
+++ gamess-new/comp 2007-10-27 11:00:48.000000000 -0400 |
20 |
@@ -12,8 +12,8 @@ |
21 |
# sgi32,sgi64,sun32,sun64 |
22 |
# 2. Choose your GAMESS directory tree. |
23 |
# |
24 |
-set TARGET=ibm64 |
25 |
-chdir /u1/mike/gamess |
26 |
+set TARGET=gentoo-target |
27 |
+#chdir /u1/mike/gamess |
28 |
# |
29 |
# ---- and now the script begins... |
30 |
# |
31 |
@@ -99,9 +99,7 @@ |
32 |
# 1st is Fedora Core's, 2nd is ASCI download from ORNL, 3rd is Atlas |
33 |
# the names of the latter two files on your system might well be |
34 |
# different from these, edit here and in 'lked' to match your paths. |
35 |
-if (($TARGET == linux32) && (-e /usr/lib/libblas.a)) set BLAS3=true |
36 |
-if (($TARGET == linux32) && (-e /usr/local/bin/libblas-asci.a)) set BLAS3=true |
37 |
-if (($TARGET == linux32) && (-e /usr/local/lib/libatlas.a)) set BLAS3=true |
38 |
+if ($TARGET == linux32) set BLAS3=true |
39 |
# For next two, assume that a math library will exist when |
40 |
# we arrive at the link step: MKL or Atlas or ACML.... |
41 |
if ($TARGET == linux64) set BLAS3=true |
42 |
@@ -1106,7 +1104,7 @@ |
43 |
# The only thing you need to change is the next line. |
44 |
# Note: you must make the analogous choice in compddi and lked, as well. |
45 |
# |
46 |
- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c |
47 |
+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c |
48 |
# |
49 |
switch ($FORTRAN) |
50 |
# |
51 |
@@ -1125,7 +1123,7 @@ |
52 |
# Pentium II fractionally). None of these optimizations are used below. |
53 |
# |
54 |
case g77: |
55 |
- set OPT = '-O2' |
56 |
+ set gentoo-OPT = '-O2' |
57 |
if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 |
58 |
if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
59 |
# |
60 |
@@ -1161,7 +1159,7 @@ |
61 |
# -std=legacy suppresses warnings about use of f77 constructs. |
62 |
# |
63 |
case gfortran: |
64 |
- set OPT='-O2' |
65 |
+ set gentoo-OPT = '-O2' |
66 |
if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
67 |
if (($MODULE == qeigen) || ($MODULE == int2c)) then |
68 |
mv $MODULE.f $MODULE.junk |
69 |
@@ -1190,7 +1188,7 @@ |
70 |
# optimizations in 32 bit mode, as a function of the ifort version. |
71 |
# |
72 |
case ifort: |
73 |
- set OPT = '-O3' |
74 |
+ set gentoo-OPT = '-O2' |
75 |
if ($MODULE == delocl) set OPT='-O0' # from Cheol |
76 |
if ($MODULE == zheev) set OPT='-O0' |
77 |
set echo |
78 |
@@ -1337,12 +1335,12 @@ |
79 |
# Note: you must make the analogous choice in compddi and lked, as well. |
80 |
# If you wish to use ifort in 64 bit mode, use only target=linux-ia64. |
81 |
# |
82 |
- set FORTRAN=gfortran # choose from gfortran, pgf77, pathf90 |
83 |
+ set FORTRAN=gentoo-g77 # choose from gfortran, pgf77, pathf90 |
84 |
# |
85 |
switch ($FORTRAN) |
86 |
|
87 |
case gfortran: |
88 |
- set OPT='-O2' |
89 |
+ set gentoo-OPT = '-O2' |
90 |
if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
91 |
if (($MODULE == qeigen) || ($MODULE == int2c)) then |
92 |
mv $MODULE.f $MODULE.junk |
93 |
diff -Naur gamess/compall gamess-new/compall |
94 |
--- gamess/compall 2007-07-10 16:00:13.000000000 -0400 |
95 |
+++ gamess-new/compall 2007-10-27 10:01:45.000000000 -0400 |
96 |
@@ -13,8 +13,8 @@ |
97 |
# sgi32,sgi64,sun32,sun64 |
98 |
# 2. Choose your GAMESS directory tree. |
99 |
# |
100 |
-set TARGET=ibm64 |
101 |
-chdir /u1/mike/gamess |
102 |
+set TARGET=gentoo-target |
103 |
+#chdir /u1/mike/gamess |
104 |
# |
105 |
# ----- and now the script begins... |
106 |
# |
107 |
@@ -138,8 +138,8 @@ |
108 |
if ($TARGET == axp64) ./comp blas |
109 |
if ($TARGET == ibm64) ./comp blas |
110 |
if ($TARGET == ibm-bg) ./comp blas |
111 |
-if ($TARGET == linux32) ./comp blas |
112 |
-if ($TARGET == linux64) ./comp blas |
113 |
+#if ($TARGET == linux32) ./comp blas |
114 |
+#if ($TARGET == linux64) ./comp blas |
115 |
if ($TARGET == linux-ia64) ./comp blas |
116 |
if ($TARGET == sun32) ./comp blas |
117 |
if ($TARGET == sun64) ./comp blas |
118 |
@@ -413,7 +413,7 @@ |
119 |
# |
120 |
# optional Nuclear-Electronic Orbital method, using NEO code |
121 |
# |
122 |
-set NEO=false |
123 |
+set NEO=true |
124 |
if ($NEO == true) then |
125 |
./comp neo |
126 |
./comp neobas |
127 |
diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi |
128 |
--- gamess/ddi/compddi 2007-07-10 16:01:19.000000000 -0400 |
129 |
+++ gamess-new/ddi/compddi 2007-10-27 10:13:47.000000000 -0400 |
130 |
@@ -15,7 +15,7 @@ |
131 |
# linux32,linux64,linux-ia64,mac32,macG5,necsx, |
132 |
# sgi32,sgi64,sun32,sun64 |
133 |
# |
134 |
- set TARGET = ibm64 |
135 |
+ set TARGET = gentoo-target |
136 |
|
137 |
# 2. Choose DDI communication layer, the only legal values are |
138 |
# sockets,mixed,mpi,shmem,lapi,armci |
139 |
@@ -538,9 +538,9 @@ |
140 |
# |
141 |
if($TARGET == linux32) then |
142 |
|
143 |
- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c |
144 |
+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c |
145 |
|
146 |
- set CC = 'gcc' |
147 |
+ set gentoo-CC = 'gcc' |
148 |
set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include" |
149 |
|
150 |
switch ($FORTRAN) |
151 |
@@ -579,12 +579,12 @@ |
152 |
|
153 |
# for generic 64 bit Linux, choose one of the following, |
154 |
# gfortran, pgf77, pathf90 |
155 |
- if ($TARGET == linux64) set FORTRAN=gfortran |
156 |
+ if ($TARGET == linux64) set FORTRAN=gentoo-g77 |
157 |
# |
158 |
# for linux-ia64, leave the choice set to ifort (do not change!) |
159 |
if ($TARGET == linux-ia64) set FORTRAN=ifort |
160 |
|
161 |
- set CC = 'gcc' |
162 |
+ set gentoo-CC = 'gcc' |
163 |
|
164 |
if ($TARGET == linux64) then |
165 |
set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include" |
166 |
diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess-new/ddi/tools/ddikick/ddikick.c |
167 |
--- gamess/ddi/tools/ddikick/ddikick.c 2006-06-05 03:15:09.000000000 -0400 |
168 |
+++ gamess-new/ddi/tools/ddikick/ddikick.c 2007-10-27 08:57:32.000000000 -0400 |
169 |
@@ -105,7 +105,7 @@ |
170 |
remoteshell = argv[++i]; |
171 |
} else { |
172 |
if((remoteshell = getenv("DDI_RSH")) == NULL) { |
173 |
- remoteshell = (char *) strdup("rsh"); |
174 |
+ remoteshell = (char *) strdup("ssh"); |
175 |
} |
176 |
} |
177 |
|
178 |
diff -Naur gamess/lked gamess-new/lked |
179 |
--- gamess/lked 2007-07-10 16:00:02.000000000 -0400 |
180 |
+++ gamess-new/lked 2007-10-27 10:02:22.000000000 -0400 |
181 |
@@ -15,8 +15,8 @@ |
182 |
# sgi32,sgi64,sun32,sun64 |
183 |
# 2. Choose your GAMESS directory tree. |
184 |
# |
185 |
-set TARGET=ibm64 |
186 |
-chdir /u1/mike/gamess |
187 |
+set TARGET=linux32 |
188 |
+#chdir /u1/mike/gamess |
189 |
# |
190 |
# ---- and now the script begins... |
191 |
# |
192 |
@@ -296,22 +296,22 @@ |
193 |
# |
194 |
if ($TARGET == linux32) then |
195 |
# |
196 |
- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c |
197 |
+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c |
198 |
# |
199 |
switch ($FORTRAN) |
200 |
case g77: |
201 |
set LDR='g77' |
202 |
- set LDOPTS=' ' # add '-Wl,-M' to see load map |
203 |
+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map |
204 |
set LIBRARIES=' ' |
205 |
breaksw |
206 |
case gfortran: |
207 |
set LDR='gfortran' |
208 |
- set LDOPTS=' ' |
209 |
+ set gentoo-LDOPTS=' ' |
210 |
set LIBRARIES=' ' |
211 |
breaksw |
212 |
case ifort: |
213 |
set LDR='ifort' |
214 |
- set LDOPTS=' ' # add '-Wl,-M' to see load map |
215 |
+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map |
216 |
set LIBRARIES='-Vaxlib' |
217 |
breaksw |
218 |
case pgf77: |
219 |
@@ -341,22 +341,22 @@ |
220 |
# Additional libraries not considered here are 32 bit versions |
221 |
# of Atlas, MKL, or ACML, they are perfectly reasonable choices. |
222 |
# |
223 |
- set BLASLIBRARY=' ' |
224 |
- set BLAS='blas.o' # turn this off if a math library exists... |
225 |
+ set BLASLIBRARY=`pkg-config --libs blas` |
226 |
+ set BLAS='' |
227 |
# |
228 |
- if (-e /usr/lib/libblas.a) then |
229 |
- set BLASLIBRARY="-lblas" |
230 |
- set BLAS=' ' |
231 |
- endif |
232 |
- if (-e /usr/local/bin/libblas-asci.a) then |
233 |
- set BLASLIBRARY="/usr/local/bin/libblas-asci.a" |
234 |
- set BLAS=' ' |
235 |
- endif |
236 |
- if (-e /usr/local/lib/libatlas.a) then |
237 |
- set BLASLIBRARY="/usr/local/lib/libf77blas.a" |
238 |
- set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a" |
239 |
- set BLAS=' ' |
240 |
- endif |
241 |
+# if (-e /usr/lib/libblas.a) then |
242 |
+# set BLASLIBRARY="-lblas" |
243 |
+# set BLAS=' ' |
244 |
+# endif |
245 |
+# if (-e /usr/local/bin/libblas-asci.a) then |
246 |
+# set BLASLIBRARY="/usr/local/bin/libblas-asci.a" |
247 |
+# set BLAS=' ' |
248 |
+# endif |
249 |
+# if (-e /usr/local/lib/libatlas.a) then |
250 |
+# set BLASLIBRARY="/usr/local/lib/libf77blas.a" |
251 |
+# set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a" |
252 |
+# set BLAS=' ' |
253 |
+# endif |
254 |
# |
255 |
if ($BLAS == 'blas.o') then |
256 |
echo " " |
257 |
diff -Naur gamess/runall gamess-new/runall |
258 |
--- gamess/runall 2007-03-05 16:59:51.000000000 -0500 |
259 |
+++ gamess-new/runall 2007-10-27 08:57:32.000000000 -0400 |
260 |
@@ -10,7 +10,7 @@ |
261 |
# Edit this file to set the base path to GAMESS, and execute it to be |
262 |
# sure all the jobs TERMINATED NORMALLY, and got correct numbers too. |
263 |
# |
264 |
-chdir /u1/mike/gamess |
265 |
+#chdir /u1/mike/gamess |
266 |
set VERNO=00 |
267 |
# |
268 |
foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \ |
269 |
diff -Naur gamess/rungms gamess-new/rungms |
270 |
--- gamess/rungms 2007-06-06 18:03:07.000000000 -0400 |
271 |
+++ gamess-new/rungms 2007-10-27 08:57:32.000000000 -0400 |
272 |
@@ -54,7 +54,7 @@ |
273 |
# of using LoadLeveler via a "llgms" front end in ~/gamess/misc. |
274 |
# |
275 |
set TARGET=sockets |
276 |
-set SCR=/scr/$USER |
277 |
+set SCR=`pwd` |
278 |
# |
279 |
set JOB=$1 # name of the input file xxx.inp, give only the xxx part |
280 |
set VERNO=$2 # revision number of the executable created by 'lked' step |
281 |
@@ -119,14 +119,14 @@ |
282 |
# |
283 |
set echo |
284 |
# ASCII input files (see explanation above) |
285 |
-setenv ERICFMT ~mike/gamess/ericfmt.dat |
286 |
-setenv MCPPATH ~mike/gamess/mcpdata |
287 |
+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat |
288 |
+setenv MCPPATH /usr/share/gamess/mcpdata |
289 |
setenv EXTBAS /dev/null |
290 |
setenv NUCBAS /dev/null |
291 |
# |
292 |
-setenv IRCDATA ~$USER/scr/$JOB.irc |
293 |
+setenv IRCDATA $SCR/$JOB.irc |
294 |
setenv INPUT $SCR/$JOB.F05 |
295 |
-setenv PUNCH ~$USER/scr/$JOB.dat |
296 |
+setenv PUNCH $SCR/$JOB.dat |
297 |
setenv AOINTS $SCR/$JOB.F08 |
298 |
setenv MOINTS $SCR/$JOB.F09 |
299 |
setenv DICTNRY $SCR/$JOB.F10 |
300 |
@@ -156,8 +156,8 @@ |
301 |
setenv SOINTY $SCR/$JOB.F32 |
302 |
setenv SOINTZ $SCR/$JOB.F33 |
303 |
setenv SORESC $SCR/$JOB.F34 |
304 |
-setenv SIMEN ~$USER/scr/$JOB.simen |
305 |
-setenv SIMCOR ~$USER/scr/$JOB.simcor |
306 |
+setenv SIMEN $SCR/$JOB.simen |
307 |
+setenv SIMCOR $SCR/$JOB.simcor |
308 |
setenv GCILIST $SCR/$JOB.F37 |
309 |
setenv HESSIAN $SCR/$JOB.F38 |
310 |
setenv SOCCDAT $SCR/$JOB.F40 |
311 |
@@ -271,7 +271,7 @@ |
312 |
if (null$4 == null) set ELGNAME=ELGFILE |
313 |
set echo |
314 |
setenv AOINTS $SCR/$ELGNAME.F08 |
315 |
- setenv ELGDOS ~$USER/scr/$JOB.ldos |
316 |
+ setenv ELGDOS $SCR/$JOB.ldos |
317 |
setenv ELGDAT $SCR/$ELGNAME.F71 |
318 |
setenv ELGPAR $SCR/$ELGNAME.F72 |
319 |
setenv ELGCUT $SCR/$ELGNAME.F74 |
320 |
@@ -374,7 +374,7 @@ |
321 |
if ($os == AIX) set GMSPATH=/u1/mike/gamess |
322 |
if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess |
323 |
if ($os == HP-UX) set GMSPATH=/zr/mike/gamess |
324 |
- if ($os == Linux) set GMSPATH=/cu/mike/gamess |
325 |
+ if ($os == Linux) set GMSPATH=/usr/bin |
326 |
if ($os == OSF1) set GMSPATH=/in/mike/gamess |
327 |
if ($os == SunOS) set GMSPATH=/hf/mike/gamess |
328 |
# special compilation for Sun E450 uSPARC (uname also= SunOS) |
329 |
diff -Naur gamess/source/zunix.c gamess-new/source/zunix.c |
330 |
--- gamess/source/zunix.c 2007-05-07 10:44:22.000000000 -0400 |
331 |
+++ gamess-new/source/zunix.c 2007-10-27 10:22:37.000000000 -0400 |
332 |
@@ -331,6 +331,7 @@ |
333 |
#ifdef LINUX32 |
334 |
|
335 |
#include <stdlib.h> |
336 |
+#include <string.h> |
337 |
int memget_(nwords) int *nwords; |
338 |
{ int nbytes; |
339 |
nbytes = (*nwords+2)*8; |
340 |
@@ -412,6 +413,7 @@ |
341 |
|
342 |
#include <stdlib.h> |
343 |
#include <malloc.h> |
344 |
+#include <string.h> |
345 |
|
346 |
#define FORTINT long |
347 |
|
348 |
|
349 |
|
350 |
|
351 |
1.1 sci-chemistry/gamess/files/digest-gamess-20070324.3 |
352 |
|
353 |
file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/files/digest-gamess-20070324.3?rev=1.1&view=markup |
354 |
plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/files/digest-gamess-20070324.3?rev=1.1&content-type=text/plain |
355 |
|
356 |
Index: digest-gamess-20070324.3 |
357 |
=================================================================== |
358 |
MD5 566fbdb5890abe2c04d1b5458400405b gamess-20070324.3.tar.gz 8219816 |
359 |
RMD160 e9a3ad26a520072322006d7f429ad5172a6248cb gamess-20070324.3.tar.gz 8219816 |
360 |
SHA256 c9650cca2c2f7b5973636d4d49f907fc5f975f430b0f78dd7d2ee2d83109900d gamess-20070324.3.tar.gz 8219816 |
361 |
|
362 |
|
363 |
|
364 |
-- |
365 |
gentoo-commits@g.o mailing list |