1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
|
diff -urN gamess.orig/comp gamess/comp
--- gamess.orig/comp 2011-08-11 17:37:48.000000000 +0200
+++ gamess/comp 2011-10-11 15:17:23.349829478 +0200
@@ -1444,7 +1444,7 @@
# g77 does not support FORTRAN logical units above 99, or 128 bit math.
#
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
if (($MODULE == qeigen) || ($MODULE == int2c)) then
@@ -1474,7 +1474,7 @@
# -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
@@ -1500,7 +1500,7 @@
# 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 == prpamm) set OPT='-O0' # for exam13
if ($MODULE == zheev) set OPT='-O0'
@@ -1617,7 +1617,7 @@
case gfortran:
# -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
# -fno-automatic forces static storage of all local variables
- set OPT='-O2'
+ set gentoo-OPT = '-O2'
if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
if (($MODULE == qeigen) || ($MODULE == int2c)) then
@@ -1648,7 +1648,7 @@
# -WB means warn but don't fail on out-of-bounds array references
# -ftz flushes underflow results to zero
#
- set OPT = '-O2'
+ set gentoo-OPT = '-O2'
if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
# alas, I'm so tired of hearing about so many versions failing to
# diagonalize, that this time critical code is run w/o optimization.
diff -urN gamess.orig/compall gamess/compall
--- gamess.orig/compall 2011-05-17 22:53:33.000000000 +0200
+++ gamess/compall 2011-10-11 12:13:30.041087251 +0200
@@ -84,12 +84,11 @@
endif
endif
if ($TARGET == linux32) set extraflags='-DLINUX32'
-if ($TARGET == linux64) then
+if ($TARGET == linux64) then
+ set chip=`uname -m`
# Ubuntu uses the non-standard -m flag, its -p replies "unknown"
- set chip=`uname -p`
- if ($chip == unknown) set chip=`uname -m`
- if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
+ if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
+ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
endif
if ($TARGET == mac32) set extraflags='-DLINUX32'
if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
--- gamess.orig/ddi/compddi 2011-02-15 21:31:30.000000000 +0100
+++ gamess/ddi/compddi 2011-10-11 12:23:45.513796580 +0200
@@ -634,7 +634,7 @@
set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
- set CC = 'gcc'
+ set gentoo-CC = 'gcc'
set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
set CLIBS = "-lpthread"
@@ -687,7 +687,7 @@
set ARCH='-m64'
if (`uname -p` == ia64) set ARCH=''
- set CC = 'gcc'
+ set gentoo-CC = 'gcc'
set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
set CLIBS = "-lpthread"
diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 12:16:12.000000000 +0200
+++ gamess/ddi/kickoff/ddikick.c 2011-10-11 12:25:11.862714681 +0200
@@ -105,7 +105,7 @@
remoteshell = argv[++i];
} else {
if((remoteshell = getenv("DDI_RSH")) == NULL) {
- remoteshell = (char *) strdup("rsh");
+ remoteshell = (char *) strdup("ssh");
}
}
diff -urN gamess.orig/lked gamess/lked
--- gamess.orig/lked 2011-08-11 17:41:02.000000000 +0200
+++ gamess/lked 2011-10-11 12:26:38.564634821 +0200
@@ -53,7 +53,7 @@
#
# 3. optional Nuclear-Electronic Orbital method, using NEO code
#
-set NEO=false
+set NEO=true
#
# 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction
# see ~/gamess/libcchem/aaa.readme.1st for more information
@@ -356,17 +356,17 @@
switch ($GMS_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 FORTLIBS=' '
breaksw
case gfortran:
set LDR='gfortran'
- set LDOPTS=' '
+ set gentoo-LDOPTS=' '
set FORTLIBS=' '
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 FORTLIBS='-Vaxlib'
breaksw
case pgf77:
@@ -376,7 +376,7 @@
breaksw
case f2c:
set LDR='gcc'
- set LDOPTS=' '
+ set gentoo-LDOPTS=' '
set FORTLIBS='-lf2c -lm'
breaksw
default:
@@ -427,12 +427,7 @@
# Otherwise, attempt a link against shared object libs.
# See the 64 bit Atlas below for a way to fix the linker's
# not being able to locate -lf77blas, if that happens.
- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
- else
- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
- endif
+ set MATHLIBS=`${PKG_CONFIG} --libs blas`
set BLAS=' '
breaksw
@@ -466,12 +461,12 @@
switch ($GMS_FORTRAN)
case gfortran:
set LDR='gfortran'
- set LDOPTS=' '
+ set gentoo-LDOPTS=' '
set FORTLIBS=' '
breaksw
case ifort:
set LDR='ifort'
- set LDOPTS='-i8' # -Wl,-M generates a load map
+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
# this auxiliary library seems to have disappeared in ifort 10
set FORTLIBS=' '
if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
@@ -556,12 +551,7 @@
# ln -s liblapack_atlas.so.3.0 liblapack.so
# ln -s liblapack.so.3.0 liblapack.so
# It is strange the RPM's don't do these soft links for us.
- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
- else
- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
- endif
+ set MATHLIBS=`${PKG_CONFIG} --libs blas`
set BLAS=' '
breaksw
diff -urN gamess.orig/runall gamess/runall
--- gamess.orig/runall 2009-02-28 00:57:18.000000000 +0100
+++ gamess/runall 2011-10-11 12:27:32.195586568 +0200
@@ -10,7 +10,6 @@
#
# Only the following two lines need to be customized:
#
-chdir /u1/mike/gamess
set VERNO=00
#
# Loop over all Ntest jobs supplied with GAMESS
@@ -27,7 +26,7 @@
gms -v $VERNO -q ti -l exam$NUM.log exam$NUM
sleep 5
else
- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log
+ rungms exam$NUM $VERNO 1 >& exam$NUM.log
endif
@ i++
end
diff -urN gamess.orig/rungms gamess/rungms
--- gamess.orig/rungms 2011-08-04 21:03:11.000000000 +0200
+++ gamess/rungms 2011-10-11 12:30:05.244448126 +0200
@@ -55,7 +55,7 @@
# one for LoadLeveler "ll-gms" on the IBM SP line.
#
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
@@ -144,7 +144,7 @@
# used by the NEO method. See NEO's documentation for more details.
#
set echo
-setenv AUXDATA ~mike/gamess/auxdata
+setenv AUXDATA /usr/share/gamess
setenv EXTBAS /dev/null
setenv NUCBAS /dev/null
setenv POSBAS /dev/null
@@ -153,12 +153,12 @@
setenv MCPPATH $AUXDATA/MCP
setenv BASPATH $AUXDATA/BASES
setenv QUANPOL $AUXDATA/QUANPOL
-setenv MAKEFP ~$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
@@ -347,7 +347,7 @@
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
@@ -500,7 +500,7 @@
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)
|
GitWeb