1 |
+ |
2004-06-03 21:38 gezelter |
2 |
+ |
|
3 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
4 |
+ |
libBASS/Makefile.in, libBASS/mpiBASS.h, libBASS/simError.c, |
5 |
+ |
libBASS/simError.h, libmdtools/Makefile.in, libmdtools/config.h.in, |
6 |
+ |
libmdtools/notifyCutoffs.F90, src/Makefile.in: Config changes for |
7 |
+ |
fortran access to SimError |
8 |
+ |
|
9 |
+ |
2004-06-03 16:51 tim |
10 |
+ |
|
11 |
+ |
* libmdtools/: CallbackFunctor.cpp, CallbackFunctor.hpp, |
12 |
+ |
ConstraintAlgorithm.cpp, ConstraintAlgorithm.hpp, |
13 |
+ |
ConstraintElement.cpp, ConstraintElement.hpp, |
14 |
+ |
ConstraintIterator.hpp, ConstraintManager.cpp, |
15 |
+ |
ConstraintManager.hpp, ConstraintPair.hpp, Rattle.cpp, Rattle.hpp, |
16 |
+ |
Shake.cpp, Shake.hpp, ShakeMin.cpp, ShakeMin.hpp, TypeInfo.hpp: new |
17 |
+ |
implementation of constraint |
18 |
+ |
|
19 |
+ |
2004-06-03 16:06 tim |
20 |
+ |
|
21 |
+ |
* libmdtools/DumpWriter.cpp: fixed a bug which only writes out the |
22 |
+ |
first atom of a molecule |
23 |
+ |
|
24 |
+ |
2004-06-03 15:02 gezelter |
25 |
+ |
|
26 |
+ |
* libmdtools/SimSetup.cpp: Fixed groupOffset bug |
27 |
+ |
|
28 |
+ |
2004-06-03 15:02 gezelter |
29 |
+ |
|
30 |
+ |
* ac-tools/: aclocal.m4, configure.in: Working on MPI scripting for |
31 |
+ |
autoconf |
32 |
+ |
|
33 |
+ |
2004-06-02 13:28 gezelter |
34 |
+ |
|
35 |
+ |
* samples/: argon/Makefile, minimizer/argon/Makefile: Shouldn't |
36 |
+ |
have been in CVS |
37 |
+ |
|
38 |
+ |
2004-06-02 13:28 gezelter |
39 |
+ |
|
40 |
+ |
* samples/: argon/Makefile, minimizer/argon/Makefile: Why is this |
41 |
+ |
in CVS? |
42 |
+ |
|
43 |
+ |
2004-06-02 13:27 gezelter |
44 |
+ |
|
45 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, LJFF.cpp, Make.dep, |
46 |
+ |
Makefile.in, WATER.cpp: formatting error messages, dependency fixes |
47 |
+ |
|
48 |
+ |
2004-06-02 13:27 gezelter |
49 |
+ |
|
50 |
+ |
* libBASS/simError.h: starting fortran-usable version of simError |
51 |
+ |
|
52 |
+ |
2004-06-02 09:56 chrisfen |
53 |
+ |
|
54 |
+ |
* samples/: argon/Makefile, minimizer/argon/Makefile: Probably |
55 |
+ |
shouldn't be in CVS |
56 |
+ |
|
57 |
+ |
2004-06-02 09:56 chrisfen |
58 |
+ |
|
59 |
+ |
* libmdtools/: Integrator.cpp, NVT.cpp, ReadWrite.hpp, |
60 |
+ |
Restraints.cpp, SimInfo.cpp, StatWriter.cpp: Formatting Changes, |
61 |
+ |
removed writeRaw |
62 |
+ |
|
63 |
+ |
2004-06-02 09:56 chrisfen |
64 |
+ |
|
65 |
+ |
* libBASS/simError.c: Formatting Changes |
66 |
+ |
|
67 |
+ |
2004-06-02 09:21 gezelter |
68 |
+ |
|
69 |
+ |
* libBASS/simError.c, libBASS/simError.h, libmdtools/SimInfo.cpp: |
70 |
+ |
severity levels in simError |
71 |
+ |
|
72 |
+ |
2004-06-01 16:45 gezelter |
73 |
+ |
|
74 |
+ |
* libmdtools/: Exclude.cpp, SimInfo.cpp, calc_LJ_FF.F90, |
75 |
+ |
do_Forces.F90, mpiSimulation.cpp, neighborLists.F90, |
76 |
+ |
simulation_module.F90: Bug fix (fixes of skipList and neighbor list |
77 |
+ |
under MPI) |
78 |
+ |
|
79 |
+ |
2004-06-01 16:44 gezelter |
80 |
+ |
|
81 |
+ |
* libBASS/MoleculeStamp.cpp: Bug fix (memory leak) |
82 |
+ |
|
83 |
+ |
2004-06-01 13:43 gezelter |
84 |
+ |
|
85 |
+ |
* samples/: argon/argon.bass, minimizer/argon/argon.bass: Testing |
86 |
+ |
|
87 |
+ |
2004-06-01 13:42 gezelter |
88 |
+ |
|
89 |
+ |
* libmdtools/: SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, |
90 |
+ |
SimSetup.hpp, do_Forces.F90, fortranWrapDefines.hpp, |
91 |
+ |
mpiSimulation.cpp, mpiSimulation_module.F90, simulation_module.F90: |
92 |
+ |
Cutoff Groups for MPI |
93 |
+ |
|
94 |
+ |
2004-06-01 13:07 chrisfen |
95 |
+ |
|
96 |
+ |
* libmdtools/: ForceFields.cpp, StatWriter.cpp: Fixed bug in |
97 |
+ |
useLiquidThermInt routine in ForceFields.cpp |
98 |
+ |
|
99 |
+ |
2004-06-01 12:15 chrisfen |
100 |
+ |
|
101 |
+ |
* libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp, |
102 |
+ |
SimInfo.hpp, SimSetup.cpp, StatWriter.cpp: Implemented a separate |
103 |
+ |
solid and liquid thermodynamic integration routines |
104 |
+ |
|
105 |
+ |
2004-06-01 10:57 tim |
106 |
+ |
|
107 |
+ |
* libmdtools/: CutoffGroup.hpp, SimSetup.cpp: cutoff group in |
108 |
+ |
progress |
109 |
+ |
|
110 |
+ |
2004-06-01 09:27 chrisfen |
111 |
+ |
|
112 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: Added useLiquidThermInt |
113 |
+ |
keyword and changed useThermInt to useSolidThermInt |
114 |
+ |
|
115 |
+ |
2004-06-01 09:21 chrisfen |
116 |
+ |
|
117 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: Paving the way for separate |
118 |
+ |
solid and liquid thermodynamic integration routines |
119 |
+ |
|
120 |
+ |
2004-05-28 10:21 gezelter |
121 |
+ |
|
122 |
+ |
* libmdtools/do_Forces.F90: bugfix starting |
123 |
+ |
|
124 |
+ |
2004-05-27 15:06 chrisfen |
125 |
+ |
|
126 |
+ |
* libmdtools/: Integrator.cpp, StatWriter.cpp: Fixed a bug in |
127 |
+ |
Integrator.cpp where it called writeRaw() when useThermInt = |
128 |
+ |
false... |
129 |
+ |
|
130 |
+ |
2004-05-27 14:51 tim |
131 |
+ |
|
132 |
+ |
* ChangeLog, libmdtools/do_Forces.F90, |
133 |
+ |
libmdtools/simulation_module.F90: Bug fix for SkipList |
134 |
+ |
|
135 |
+ |
2004-05-27 14:26 gezelter |
136 |
+ |
|
137 |
+ |
* libmdtools/SimSetup.cpp: bugfix in simsetup? |
138 |
+ |
|
139 |
+ |
2004-05-27 13:59 gezelter |
140 |
+ |
|
141 |
+ |
* libmdtools/: DumpReader.cpp, DumpWriter.cpp, |
142 |
+ |
InitializeFromFile.cpp, SimInfo.cpp, SimSetup.cpp, SimSetup.hpp, |
143 |
+ |
ZConsWriter.cpp, ZConstraint.cpp, fortranWrapDefines.hpp, |
144 |
+ |
mdProfile.cpp, mpiSimulation.cpp, mpiSimulation.hpp, |
145 |
+ |
mpiSimulation_module.F90, randomSPRNG.cpp, simulation_module.F90: |
146 |
+ |
Cutoff group changes under MPI |
147 |
+ |
|
148 |
+ |
2004-05-27 11:20 gezelter |
149 |
+ |
|
150 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in: Fixes for |
151 |
+ |
xlc++ |
152 |
+ |
|
153 |
+ |
2004-05-27 10:31 tim |
154 |
+ |
|
155 |
+ |
* libmdtools/SimInfo.cpp: groupList new bases on global index of |
156 |
+ |
atoms |
157 |
+ |
|
158 |
+ |
2004-05-27 10:21 gezelter |
159 |
+ |
|
160 |
+ |
* src/: oopse.cpp, oose.cpp: Modified the nifty banner |
161 |
+ |
|
162 |
+ |
2004-05-27 10:21 gezelter |
163 |
+ |
|
164 |
+ |
* libmdtools/: Make.dep, do_Forces.F90, simulation_module.F90: |
165 |
+ |
Fixed off-by-one error in groupStartRow and groupStartCol |
166 |
+ |
|
167 |
+ |
2004-05-26 19:48 tim |
168 |
+ |
|
169 |
+ |
* ChangeLog, libmdtools/DumpReader.cpp, libmdtools/DumpWriter.cpp, |
170 |
+ |
libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.hpp, |
171 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
172 |
+ |
libmdtools/ZConsWriter.cpp, libmdtools/calc_LJ_FF.F90, |
173 |
+ |
libmdtools/calc_charge_charge.F90, |
174 |
+ |
libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90, |
175 |
+ |
libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90, |
176 |
+ |
libmdtools/calc_sticky_pair.F90, libmdtools/do_Forces.F90, |
177 |
+ |
libmdtools/force_globals.F90, libmdtools/mdProfile.cpp, |
178 |
+ |
libmdtools/mpiComponentPlan.h, libmdtools/mpiSimulation.cpp, |
179 |
+ |
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
180 |
+ |
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
181 |
+ |
libmdtools/simulation_module.F90: in the progress of fixing MPI |
182 |
+ |
version of cutoff group |
183 |
+ |
|
184 |
+ |
2004-05-26 11:41 gezelter |
185 |
+ |
|
186 |
+ |
* libmdtools/do_Forces.F90: Compacted all of the 8 copies of the |
187 |
+ |
force loop into one. |
188 |
+ |
|
189 |
+ |
2004-05-24 17:24 gezelter |
190 |
+ |
|
191 |
+ |
* libmdtools/: calc_eam.F90, calc_gb.F90: pressure tensor fixes |
192 |
+ |
|
193 |
+ |
2004-05-24 16:23 chrisfen |
194 |
+ |
|
195 |
+ |
* libmdtools/Restraints.cpp: Removed unnecessary variables and |
196 |
+ |
changed error messages in Restraints.cpp |
197 |
+ |
|
198 |
+ |
2004-05-24 16:03 gezelter |
199 |
+ |
|
200 |
+ |
* libmdtools/: Thermo.cpp, calc_LJ_FF.F90, calc_charge_charge.F90, |
201 |
+ |
calc_dipole_dipole.F90, calc_eam.F90, calc_gb.F90, |
202 |
+ |
calc_reaction_field.F90, calc_sticky_pair.F90, do_Forces.F90: Fixes |
203 |
+ |
for stress / pressure tensor by cutoff group |
204 |
+ |
|
205 |
+ |
2004-05-22 15:55 chrisfen |
206 |
+ |
|
207 |
+ |
* libmdtools/Restraints.cpp: Fixed an error in Restraints.cpp... |
208 |
+ |
Too many arguements in a function call. |
209 |
+ |
|
210 |
+ |
2004-05-22 13:17 chrisfen |
211 |
+ |
|
212 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: Added Bass keyword |
213 |
+ |
useThermInt. |
214 |
+ |
|
215 |
+ |
2004-05-22 13:16 chrisfen |
216 |
+ |
|
217 |
+ |
* libmdtools/: Atom.hpp, DirectionalAtom.cpp, DirectionalAtom.hpp, |
218 |
+ |
ForceFields.cpp, ForceFields.hpp, Integrator.cpp, Integrator.hpp, |
219 |
+ |
Restraints.cpp, Restraints.hpp, RigidBody.cpp, RigidBody.hpp, |
220 |
+ |
SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, StatWriter.cpp, |
221 |
+ |
StuntDouble.cpp, StuntDouble.hpp: Fixed Thermodynamic integration |
222 |
+ |
code. |
223 |
+ |
|
224 |
+ |
2004-05-21 10:58 gezelter |
225 |
+ |
|
226 |
+ |
* libmdtools/: do_Forces.F90, simulation_module.F90: Major changes |
227 |
+ |
to skipThisPair for efficiency |
228 |
+ |
|
229 |
+ |
2004-05-21 09:22 gezelter |
230 |
+ |
|
231 |
+ |
* configure, ac-tools/configure.in, forceFields/LJ.vdw, |
232 |
+ |
forceFields/amber99.vdw, forceFields/charmm27.vdw, |
233 |
+ |
forceFields/gaff.vdw, forceFields/oplsaal.vdw, |
234 |
+ |
samples/argon/Makefile, samples/minimizer/argon/Makefile: Changes |
235 |
+ |
for SHAPES potential |
236 |
+ |
|
237 |
+ |
2004-05-20 15:27 chrisfen |
238 |
+ |
|
239 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: Hopefully this commit |
240 |
+ |
included the bass keywords |
241 |
+ |
|
242 |
+ |
2004-05-20 15:24 chrisfen |
243 |
+ |
|
244 |
+ |
* libmdtools/: ForceFields.cpp, ForceFields.hpp, Integrator.cpp, |
245 |
+ |
Integrator.hpp, Makefile.in, ReadWrite.hpp, Restraints.cpp, |
246 |
+ |
Restraints.hpp, SimInfo.hpp, SimSetup.cpp, StatWriter.cpp: Several |
247 |
+ |
additions... Restraints.cpp and .hpp were included for restraining |
248 |
+ |
particles in thermodynamic integration. By including these, |
249 |
+ |
changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, |
250 |
+ |
StatWriter, and possibly some other files. Two bass keywords were |
251 |
+ |
also added for performing thermodynamic integration: a lambda value |
252 |
+ |
one and a k power one. |
253 |
+ |
|
254 |
+ |
2004-05-13 16:08 gezelter |
255 |
+ |
|
256 |
+ |
* libmdtools/: Integrator.cpp, do_Forces.F90: fixes for skip list |
257 |
+ |
|
258 |
+ |
2004-05-12 17:01 tim |
259 |
+ |
|
260 |
+ |
* samples/: argon/Makefile, argon/argonEM.bass, |
261 |
+ |
argon/init_argon.eor, minimizer/argon/Makefile, |
262 |
+ |
minimizer/argon/argonEM.bass, minimizer/argon/init_argon.eor, |
263 |
+ |
minimizer/water/Makefile, minimizer/water/Makefile.in, |
264 |
+ |
minimizer/water/WATER.frc, minimizer/water/init_ssd.eor, |
265 |
+ |
minimizer/water/ssdEM.bass, minimizer/water/tip4p_two.bass, |
266 |
+ |
minimizer/water/tip4p_two.init, minimizer/water/water.mdl: add |
267 |
+ |
minimizer sample |
268 |
+ |
|
269 |
+ |
2004-05-12 16:54 gezelter |
270 |
+ |
|
271 |
+ |
* libmdtools/: Utility.cpp, Utility.hpp: fixes for MacOS X |
272 |
+ |
compilation |
273 |
+ |
|
274 |
+ |
2004-05-12 15:54 gezelter |
275 |
+ |
|
276 |
+ |
* libmdtools/: RigidBody.cpp, RigidBody.hpp, SimSetup.cpp: Fixes |
277 |
+ |
for compilation under Mac OS X with IBM's xl compilers |
278 |
+ |
|
279 |
+ |
2004-05-12 15:14 gezelter |
280 |
+ |
|
281 |
+ |
* src/: oopse.cpp, oose.cpp: Added a nifty neato banner |
282 |
+ |
|
283 |
+ |
2004-05-12 15:14 gezelter |
284 |
+ |
|
285 |
+ |
* libmdtools/LJFF.cpp: Removed an extraneous write |
286 |
+ |
|
287 |
+ |
2004-05-12 15:13 gezelter |
288 |
+ |
|
289 |
+ |
* libBASS/simError.h: Starting to change the error model |
290 |
+ |
|
291 |
+ |
2004-05-12 14:45 gezelter |
292 |
+ |
|
293 |
+ |
* utils/Dump2XYZ.cpp: const char* fix |
294 |
+ |
|
295 |
+ |
2004-05-12 14:44 gezelter |
296 |
+ |
|
297 |
+ |
* libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90, |
298 |
+ |
src/oopse.cpp, src/oose.cpp: MPI fixes and removal of extraneous |
299 |
+ |
write statements |
300 |
+ |
|
301 |
+ |
2004-05-12 11:38 tim |
302 |
+ |
|
303 |
+ |
* libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp, |
304 |
+ |
ForceFields.cpp, Molecule.cpp, Molecule.hpp, SimInfo.cpp, |
305 |
+ |
SimSetup.cpp, SimState.cpp, SimState.hpp: get rid of rc and |
306 |
+ |
massratio from simState, creat cutoff group forevery atom which |
307 |
+ |
does not belong to cutoff group defined at mdl file |
308 |
+ |
|
309 |
+ |
2004-05-12 10:58 gezelter |
310 |
+ |
|
311 |
+ |
* libmdtools/: CutoffGroup.hpp, do_Forces.F90: efficiency fixes in |
312 |
+ |
CutoffGroup |
313 |
+ |
|
314 |
+ |
2004-05-12 10:35 gezelter |
315 |
+ |
|
316 |
+ |
* samples/water/water.mdl: Added the cutoff Groups to the default |
317 |
+ |
water.mdl file |
318 |
+ |
|
319 |
+ |
2004-05-12 10:02 tim |
320 |
+ |
|
321 |
+ |
* ChangeLog, libmdtools/CutoffGroup.hpp, libmdtools/SimInfo.cpp: |
322 |
+ |
fixed a bug in CutoffGroup::getCOM() |
323 |
+ |
|
324 |
+ |
2004-05-12 09:29 gezelter |
325 |
+ |
|
326 |
+ |
* libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
327 |
+ |
libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90, |
328 |
+ |
samples/water/ssd.bass: bug fixes for cutoffGroups |
329 |
+ |
|
330 |
+ |
2004-05-11 17:28 tim |
331 |
+ |
|
332 |
+ |
* utils/Vector3.hpp: adding generic Vector3 class |
333 |
+ |
|
334 |
+ |
2004-05-11 16:44 tim |
335 |
+ |
|
336 |
+ |
* libmdtools/Integrator.hpp: adding instantiation of |
337 |
+ |
Integrator<BaseIntegrator> in order to make OOPSE compiled by icc8 |
338 |
+ |
|
339 |
+ |
2004-05-11 16:31 gezelter |
340 |
+ |
|
341 |
+ |
* libmdtools/: calc_LJ_FF.F90, calc_charge_charge.F90, |
342 |
+ |
calc_dipole_dipole.F90, calc_gb.F90, calc_reaction_field.F90, |
343 |
+ |
calc_sticky_pair.F90, do_Forces.F90, notifyCutoffs.F90: |
344 |
+ |
Fortran-side changes for group-based cutoffs |
345 |
+ |
|
346 |
+ |
2004-05-11 16:20 tim |
347 |
+ |
|
348 |
+ |
* libmdtools/CutoffGroup.hpp: adding CutoffGroup.hpp |
349 |
+ |
|
350 |
+ |
2004-05-11 16:14 tim |
351 |
+ |
|
352 |
+ |
* libmdtools/: ForceFields.cpp, Make.dep, Molecule.cpp, |
353 |
+ |
SimInfo.cpp: fix two bugs in siminfo which cause infinite loop; fix |
354 |
+ |
anoter one in CutoffGroup which causes seg fault |
355 |
+ |
|
356 |
+ |
2004-05-11 15:33 tim |
357 |
+ |
|
358 |
+ |
* ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Molecule.cpp, |
359 |
+ |
libmdtools/Molecule.hpp, libmdtools/SimInfo.cpp, |
360 |
+ |
libmdtools/SimInfo.hpp, libmdtools/SimSetup.cpp: adding cutoffGroup |
361 |
+ |
into OOPSE |
362 |
+ |
|
363 |
+ |
2004-05-11 15:07 gezelter |
364 |
+ |
|
365 |
+ |
* libBASS/: BASS_parse.c, parse_tree.c: bugfix for cutoffGroup |
366 |
+ |
|
367 |
+ |
2004-05-11 11:00 gezelter |
368 |
+ |
|
369 |
+ |
* libmdtools/: Make.dep, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, |
370 |
+ |
fortranWrapDefines.hpp, notifyCutoffs.F90: Fixes to libmdtools to |
371 |
+ |
use the simplified cutoff stuff in the BASS library |
372 |
+ |
|
373 |
+ |
2004-05-10 23:21 gezelter |
374 |
+ |
|
375 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASSyacc.y, |
376 |
+ |
CutoffGroupStamp.cpp, CutoffGroupStamp.hpp, Globals.cpp, |
377 |
+ |
Globals.hpp, MakeStamps.cpp, MakeStamps.hpp, Makefile.in, |
378 |
+ |
MoleculeStamp.cpp, MoleculeStamp.hpp, interface.c, make_nodes.c, |
379 |
+ |
make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h, |
380 |
+ |
parse_tree.c: BASS changes for adding CutoffGroups to molecules. |
381 |
+ |
Also restructured the plethora of cutoff radii into one |
382 |
+ |
cutoffRadius and one switchingRadius. Also removed the |
383 |
+ |
useMolecularCutoffs keyword |
384 |
+ |
|
385 |
+ |
2004-05-10 15:28 tim |
386 |
+ |
|
387 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, src/Makefile.in: optimize |
388 |
+ |
DumpWriter |
389 |
+ |
|
390 |
|
2004-05-07 16:36 gezelter |
391 |
|
|
392 |
|
* libmdtools/: fSwitchingFunction.h, switch_module.F90: New module |
884 |
|
|
885 |
|
2004-01-27 14:38 gezelter |
886 |
|
|
887 |
< |
* samples/argon/argon.bass: Longer run time to test argon |
887 |
> |
* samples/: argon/argon.bass, minimizer/argon/argon.bass: Longer |
888 |
> |
run time to test argon |
889 |
|
|
890 |
|
2004-01-27 14:38 gezelter |
891 |
|
|
1102 |
|
2004-01-12 15:37 tim |
1103 |
|
|
1104 |
|
* ChangeLog, libmdtools/DumpWriter.cpp, samples/argon/argon.bass, |
1105 |
< |
samples/water/ssd.bass: Dumpwriter only write out the atoms on |
1106 |
< |
master nodes |
1105 |
> |
samples/minimizer/argon/argon.bass, samples/water/ssd.bass: |
1106 |
> |
Dumpwriter only write out the atoms on master nodes |
1107 |
|
|
1108 |
|
2004-01-10 04:46 tim |
1109 |
|
|
1154 |
|
2004-01-07 14:26 tim |
1155 |
|
|
1156 |
|
* libmdtools/DumpWriter.cpp, libmdtools/InitializeFromFile.cpp, |
1157 |
< |
samples/argon/argon.bass, samples/water/ssd.bass: Fixed a bug of |
1158 |
< |
sending message from master node to itself in DumpWriter.cpp and |
1159 |
< |
InitializeFromFile.cpp |
1157 |
> |
samples/argon/argon.bass, samples/minimizer/argon/argon.bass, |
1158 |
> |
samples/water/ssd.bass: Fixed a bug of sending message from master |
1159 |
> |
node to itself in DumpWriter.cpp and InitializeFromFile.cpp |
1160 |
|
|
1161 |
|
2004-01-06 14:49 chuckv |
1162 |
|
|
1462 |
|
libmdtools/Integrator.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, |
1463 |
|
libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, |
1464 |
|
libmdtools/ReadWrite.hpp, samples/argon/argon.bass, |
1465 |
< |
samples/water/ssd.bass: add chi and eta to the comment line of dump |
1466 |
< |
file. |
1465 |
> |
samples/minimizer/argon/argon.bass, samples/water/ssd.bass: add chi |
1466 |
> |
and eta to the comment line of dump file. |
1467 |
|
|
1468 |
|
2003-10-28 17:25 mmeineke |
1469 |
|
|
1884 |
|
samples/Makefile.in, samples/alkane/Makefile, |
1885 |
|
samples/alkane/Makefile.in, samples/argon/Makefile, |
1886 |
|
samples/argon/Makefile.in, samples/argon/argon.bass, |
1887 |
< |
samples/beadLipid/Makefile, samples/beadLipid/Makefile.in, |
1888 |
< |
samples/lipid/Makefile, samples/lipid/Makefile.in, |
1889 |
< |
samples/water/Makefile, samples/water/Makefile.in, src/Makefile, |
1890 |
< |
src/Makefile.in, utils/Makefile, utils/Makefile.in, |
1891 |
< |
utils/sysbuilder/Makefile, utils/sysbuilder/Makefile.in: Changes to |
1892 |
< |
autoconf / configure method of configuring OOPSE |
1887 |
> |
samples/minimizer/argon/Makefile, |
1888 |
> |
samples/minimizer/argon/Makefile.in, |
1889 |
> |
samples/minimizer/argon/argon.bass, samples/beadLipid/Makefile, |
1890 |
> |
samples/beadLipid/Makefile.in, samples/lipid/Makefile, |
1891 |
> |
samples/lipid/Makefile.in, samples/water/Makefile, |
1892 |
> |
samples/water/Makefile.in, src/Makefile, src/Makefile.in, |
1893 |
> |
utils/Makefile, utils/Makefile.in, utils/sysbuilder/Makefile, |
1894 |
> |
utils/sysbuilder/Makefile.in: Changes to autoconf / configure |
1895 |
> |
method of configuring OOPSE |
1896 |
|
|
1897 |
|
2003-09-04 16:48 mmeineke |
1898 |
|
|
2481 |
|
2003-07-14 18:06 gezelter |
2482 |
|
|
2483 |
|
* samples/: alkane/init_butane.eor, argon/argon.bass, |
2484 |
< |
argon/init_argon.eor, lipid/init_5x5.eor, water/init_ssd.eor: Fixes |
2485 |
< |
for samples |
2484 |
> |
argon/init_argon.eor, minimizer/argon/argon.bass, |
2485 |
> |
minimizer/argon/init_argon.eor, lipid/init_5x5.eor, |
2486 |
> |
water/init_ssd.eor: Fixes for samples |
2487 |
|
|
2488 |
|
2003-07-14 18:06 gezelter |
2489 |
|
|
3156 |
|
|
3157 |
|
* libmdtools/SimInfo.cpp, libmdtools/do_Forces.F90, |
3158 |
|
libmdtools/mpiSimulation.cpp, libmdtools/mpiSimulation_module.F90, |
3159 |
< |
samples/argon/argon.bass: more bug fixes.... |
3159 |
> |
samples/argon/argon.bass, samples/minimizer/argon/argon.bass: more |
3160 |
> |
bug fixes.... |
3161 |
|
|
3162 |
|
2003-04-01 11:49 mmeineke |
3163 |
|
|
3364 |
|
2003-03-26 10:37 chuckv |
3365 |
|
|
3366 |
|
* libmdtools/Thermo.cpp, libmdtools/Thermo.hpp, |
3367 |
< |
samples/argon/argon.bass: Fixes for Parallel thermalization |
3367 |
> |
samples/argon/argon.bass, samples/minimizer/argon/argon.bass: Fixes |
3368 |
> |
for Parallel thermalization |
3369 |
|
|
3370 |
|
2003-03-26 09:55 mmeineke |
3371 |
|
|
3397 |
|
alkane/butane.bass, alkane/init_butane.eor, argon/Makefile, |
3398 |
|
argon/argon.bass, argon/init_argon.eor, argon/lj.mdl, |
3399 |
|
lipid/5x5.bass, lipid/Makefile, lipid/init_5x5.eor, |
3400 |
< |
lipid/lipid.mdl, lipid/water.mdl, water/Makefile, |
3401 |
< |
water/init_ssd.eor, water/ssd.bass, water/water.mdl: moved tests to |
3402 |
< |
samples |
3400 |
> |
lipid/lipid.mdl, lipid/water.mdl, minimizer/argon/Makefile, |
3401 |
> |
minimizer/argon/argon.bass, minimizer/argon/init_argon.eor, |
3402 |
> |
minimizer/argon/lj.mdl, water/Makefile, water/init_ssd.eor, |
3403 |
> |
water/ssd.bass, water/water.mdl: moved tests to samples |
3404 |
|
|
3405 |
|
2003-03-24 19:51 gezelter |
3406 |
|
|