1 |
+ |
2004-02-24 10:49 tim |
2 |
+ |
|
3 |
+ |
* libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp, |
4 |
+ |
Constraint.cpp, Constraint.hpp, ConstraintList.cpp, |
5 |
+ |
ConstraintList.hpp, Minimizer.hpp, Minimizer1D.cpp, |
6 |
+ |
Minimizer1D.hpp, MinimizerBase.hpp, NLModel.hpp, NLModel0.cpp, |
7 |
+ |
NLModel1.cpp, NonlinearCons.cpp, NonlinearCons.hpp, |
8 |
+ |
OOPSEMinimizerBase.cpp, SteepestDescent.cpp, SteepestDescent.hpp, |
9 |
+ |
SymMatrix.hpp: remove the old implement of minimizer from cvs tree |
10 |
+ |
|
11 |
+ |
2004-02-24 10:44 tim |
12 |
+ |
|
13 |
+ |
* libmdtools/: CGFamilyMinimizer.cpp, ConjugateMinimizer.cpp, |
14 |
+ |
Integrator.hpp, Makefile.in, Minimizer1D.cpp, |
15 |
+ |
MinimizerParameterSet.hpp, OOPSEMinimizer.cpp, OOPSEMinimizer.hpp, |
16 |
+ |
OOPSEMinimizerBase.cpp, PRCG.cpp, SDMinimizer.cpp, SimInfo.hpp, |
17 |
+ |
SimSetup.cpp, Utility.cpp, Utility.hpp: Using inherit instead of |
18 |
+ |
compose to implement Minimizer both versions are working |
19 |
+ |
|
20 |
+ |
2004-02-17 14:23 tim |
21 |
+ |
|
22 |
+ |
* ChangeLog, libmdtools/ConjugateMinimizer.cpp, |
23 |
+ |
libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
24 |
+ |
libmdtools/Minimizer1D.cpp, libmdtools/Minimizer1D.hpp, |
25 |
+ |
libmdtools/MinimizerParameterSet.hpp, |
26 |
+ |
libmdtools/OOPSEMinimizerBase.cpp: adding function shakeF in order |
27 |
+ |
to remove the constraint force along bond direction |
28 |
+ |
|
29 |
+ |
2004-02-10 16:33 tim |
30 |
+ |
|
31 |
+ |
* ChangeLog, libmdtools/ConjugateMinimizer.cpp, |
32 |
+ |
libmdtools/DirectionalAtom.cpp, libmdtools/OOPSEMinimizerBase.cpp: |
33 |
+ |
single version of energy minimization is working. |
34 |
+ |
|
35 |
+ |
2004-02-09 15:38 mmeineke |
36 |
+ |
|
37 |
+ |
* staticProps/: AllCorr.cpp, staticProps.cpp: started a bug fix on |
38 |
+ |
the massive memory overusage by OOPSE |
39 |
+ |
|
40 |
+ |
2004-02-09 09:48 chrisfen |
41 |
+ |
|
42 |
+ |
* libmdtools/: SimSetup.cpp, calc_LJ_FF.F90: Stripped out the |
43 |
+ |
hardwired LJ_rcut |
44 |
+ |
|
45 |
+ |
2004-02-06 19:14 tim |
46 |
+ |
|
47 |
+ |
* libmdtools/: SymMatrix.hpp, Utility.cpp, Utility.hpp: [no log |
48 |
+ |
message] |
49 |
+ |
|
50 |
+ |
2004-02-06 16:37 tim |
51 |
+ |
|
52 |
+ |
* ChangeLog, libBASS/Globals.cpp, |
53 |
+ |
libmdtools/ConjugateMinimizer.cpp, libmdtools/Integrator.cpp, |
54 |
+ |
libmdtools/Integrator.hpp, libmdtools/OOPSEMinimizerBase.cpp, |
55 |
+ |
libmdtools/SimSetup.cpp, samples/water/ssd.bass: Single version of |
56 |
+ |
energy minimization for argon is working, need to add constraint |
57 |
+ |
|
58 |
+ |
2004-02-06 14:05 tim |
59 |
+ |
|
60 |
+ |
* libmdtools/: AllIntegrator.hpp, Makefile.in, SimSetup.cpp: Add |
61 |
+ |
one more file into Makefile.in |
62 |
+ |
|
63 |
+ |
2004-02-06 13:58 tim |
64 |
+ |
|
65 |
+ |
* ChangeLog, libBASS/Globals.cpp, libBASS/Globals.hpp, |
66 |
+ |
libmdtools/AllIntegrator.hpp, libmdtools/ConjugateMinimizer.cpp, |
67 |
+ |
libmdtools/ConjugateMinimizer.hpp, libmdtools/Functor.hpp, |
68 |
+ |
libmdtools/Integrator.hpp, libmdtools/Makefile.in, |
69 |
+ |
libmdtools/Minimizer.hpp, libmdtools/Minimizer1D.cpp, |
70 |
+ |
libmdtools/Minimizer1D.hpp, libmdtools/MinimizerBase.hpp, |
71 |
+ |
libmdtools/MinimizerParameterSet.hpp, libmdtools/NLModel.hpp, |
72 |
+ |
libmdtools/NLModel1.cpp, libmdtools/OOPSEMinimizerBase.cpp, |
73 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
74 |
+ |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/oose.cpp: Add |
75 |
+ |
some lines into global.cpp to make it work with energy minimization |
76 |
+ |
|
77 |
+ |
2004-02-04 17:26 tim |
78 |
+ |
|
79 |
+ |
* libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp, |
80 |
+ |
Constraint.hpp, Functor.hpp, Minimizer.hpp, Minimizer1D.cpp, |
81 |
+ |
Minimizer1D.hpp, MinimizerBase.hpp, MinimizerParameterSet.hpp, |
82 |
+ |
NLModel.hpp, NLModel0.cpp, NLModel1.cpp: Fix a bunch of bugs :-) |
83 |
+ |
Single version of conjugate gradient with golden search linesearch |
84 |
+ |
pass a couple of functions test. Brent's algorithm is still broken |
85 |
+ |
|
86 |
+ |
2004-02-03 17:54 tim |
87 |
+ |
|
88 |
+ |
* libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp, |
89 |
+ |
Minimizer1D.cpp, Minimizer1D.hpp, MinimizerParameterSet.hpp, |
90 |
+ |
NLModel.hpp, NLModel0.cpp, NLModel1.cpp, SteepestDescent.cpp, |
91 |
+ |
SteepestDescent.hpp: NLModel0, NLModel1 pass uit test |
92 |
+ |
|
93 |
+ |
2004-02-03 15:47 tim |
94 |
+ |
|
95 |
+ |
* libmdtools/: ConjugateMinimizer.cpp, ConstraintList.cpp, |
96 |
+ |
ConstraintList.hpp, LinearCons.cpp, LinearCons.hpp, Minimizer.hpp, |
97 |
+ |
NonlinearCons.cpp, NonlinearCons.hpp, OOPSEMinimizerBase.cpp, |
98 |
+ |
SimpleBoundCons.cpp, SimpleBoundCons.hpp, SteepestDescent.cpp, |
99 |
+ |
SteepestDescent.hpp: [no log message] |
100 |
+ |
|
101 |
+ |
2004-02-03 15:43 tim |
102 |
+ |
|
103 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Constraint.cpp, |
104 |
+ |
Constraint.hpp, Integrator.hpp, Minimizer1D.cpp, Minimizer1D.hpp, |
105 |
+ |
MinimizerBase.hpp, MinimizerParameterSet.hpp, NLModel.hpp, |
106 |
+ |
NLModel0.cpp, NLModel1.cpp: to avoid cyclic depency, refactory |
107 |
+ |
constraint class |
108 |
+ |
|
109 |
+ |
2004-02-03 12:10 tim |
110 |
+ |
|
111 |
+ |
* libmdtools/Functor.hpp: Functor.hpp pass unit test |
112 |
+ |
|
113 |
+ |
2004-02-03 10:21 tim |
114 |
+ |
|
115 |
+ |
* ChangeLog, libmdtools/Minimizer1D.cpp, |
116 |
+ |
libmdtools/Minimizer1D.hpp: begin unit test of minimizer |
117 |
+ |
|
118 |
+ |
2004-02-02 15:29 tim |
119 |
+ |
|
120 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Minimizer1D.cpp, |
121 |
+ |
Minimizer1D.hpp, MinimizerBase.hpp, MinimizerParameterSet.hpp: |
122 |
+ |
Adding GoldenSection and Brent LineSearch Method |
123 |
+ |
|
124 |
+ |
2004-01-30 16:47 tim |
125 |
+ |
|
126 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, DumpWriter.cpp, |
127 |
+ |
MinimizerBase.hpp, MinimizerParameterSet.hpp, NLModel.hpp, |
128 |
+ |
NLModel0.cpp, NLModel1.cpp: using class Minimizer1D derived from |
129 |
+ |
MinimizerBase instead of a functor to do line seach |
130 |
+ |
|
131 |
+ |
2004-01-30 10:00 chrisfen |
132 |
+ |
|
133 |
+ |
* forceFields/Makefile.in, libmdtools/Atom.cpp, |
134 |
+ |
libmdtools/Atom.hpp, libmdtools/ForceFields.hpp, |
135 |
+ |
libmdtools/Integrator.cpp, libmdtools/Makefile.in, |
136 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
137 |
+ |
libmdtools/WATER.cpp, libmdtools/calc_LJ_FF.F90, |
138 |
+ |
libmdtools/calc_reaction_field.F90, libmdtools/do_Forces.F90, |
139 |
+ |
libmdtools/fortranWrapDefines.hpp: Substantial changes. OOPSE now |
140 |
+ |
has a working WATER.cpp forcefield and parser. This involved |
141 |
+ |
changes to WATER.cpp and ForceFields amoung other files. One |
142 |
+ |
important note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. |
143 |
+ |
This will be removed on the next commit... |
144 |
+ |
|
145 |
+ |
2004-01-29 18:00 gezelter |
146 |
+ |
|
147 |
+ |
* libBASS/BASS_interface.cpp, libBASS/BASS_interface.h, |
148 |
+ |
libBASS/BASS_parse.c, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
149 |
+ |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, |
150 |
+ |
libBASS/Makefile.in, libBASS/RigidBodyStamp.cpp, |
151 |
+ |
libBASS/RigidBodyStamp.hpp, libBASS/interface.c, |
152 |
+ |
libBASS/make_nodes.c, libBASS/make_nodes.h, libBASS/mpiBASS.c, |
153 |
+ |
libBASS/mpiBASS.h, libBASS/node_list.h, libBASS/parse_interface.h, |
154 |
+ |
libBASS/parse_tree.c, libmdtools/Make.dep, samples/water/water.mdl: |
155 |
+ |
member list fixes for rigid bodies |
156 |
+ |
|
157 |
+ |
2004-01-29 16:44 tim |
158 |
+ |
|
159 |
+ |
* libmdtools/MinimizerParameterSet.hpp: Adding |
160 |
+ |
MinimizerParameterSet class. |
161 |
+ |
|
162 |
+ |
2004-01-28 17:44 tim |
163 |
+ |
|
164 |
+ |
* libmdtools/: NLModel.hpp, NLModel0.cpp, NLModel1.cpp: Revision of |
165 |
+ |
NLModel0 and NLModel1 |
166 |
+ |
|
167 |
+ |
2004-01-28 15:40 tim |
168 |
+ |
|
169 |
+ |
* libmdtools/: Constraint.hpp, NLModel.hpp, NLOPModel.hpp: revision |
170 |
+ |
of NLModel |
171 |
+ |
|
172 |
+ |
2004-01-27 15:34 gezelter |
173 |
+ |
|
174 |
+ |
* samples/water/: ssd.bass, water.mdl: Added point-charge models to |
175 |
+ |
water.mdl file, updated ssd.bass to use new SSD name |
176 |
+ |
|
177 |
+ |
2004-01-27 15:34 gezelter |
178 |
+ |
|
179 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
180 |
+ |
MemberStamp.cpp, MemberStamp.hpp, node_list.h: Fix to new RigidBody |
181 |
+ |
stuff |
182 |
+ |
|
183 |
+ |
2004-01-27 14:39 gezelter |
184 |
+ |
|
185 |
+ |
* samples/water/ssd.bass: Longer run time to test SSD water in MPI |
186 |
+ |
|
187 |
+ |
2004-01-27 14:39 gezelter |
188 |
+ |
|
189 |
+ |
* samples/metals/Au.bass: Longer run time to test gold in MPI |
190 |
+ |
|
191 |
+ |
2004-01-27 14:38 gezelter |
192 |
+ |
|
193 |
+ |
* samples/argon/argon.bass: Longer run time to test argon |
194 |
+ |
|
195 |
+ |
2004-01-27 14:38 gezelter |
196 |
+ |
|
197 |
+ |
* libmdtools/: Make.dep, WATER.cpp, mpiSimulation.cpp: More BASS |
198 |
+ |
changes to do new rigidBody scheme a copy of WATER.cpp from this |
199 |
+ |
morning |
200 |
+ |
|
201 |
+ |
2004-01-27 14:37 gezelter |
202 |
+ |
|
203 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
204 |
+ |
BASSyacc.y, MakeStamps.cpp, MakeStamps.hpp, Makefile.in, |
205 |
+ |
MemberStamp.cpp, MemberStamp.hpp, MoleculeStamp.cpp, |
206 |
+ |
MoleculeStamp.hpp, RigidBodyStamp.cpp, RigidBodyStamp.hpp, |
207 |
+ |
interface.c, make_nodes.c, make_nodes.h, mpiBASS.c, mpiBASS.h, |
208 |
+ |
node_list.h, parse_interface.h, parse_tree.c: More BASS changes to |
209 |
+ |
do new rigidBody scheme |
210 |
+ |
|
211 |
+ |
2004-01-27 14:15 tim |
212 |
+ |
|
213 |
+ |
* libmdtools/: AbstractClasses.hpp, ConjugateMinimizer.hpp, |
214 |
+ |
Constraint.cpp, Constraint.hpp, Functor.hpp, Integrator.hpp, |
215 |
+ |
MinimizerBase.hpp, NLOPConstraint.hpp, NLOPModel.hpp: revision of |
216 |
+ |
constraint for Nonlinear Optimization Model |
217 |
+ |
|
218 |
+ |
2004-01-26 17:01 gezelter |
219 |
+ |
|
220 |
+ |
* utils/sysbuilder/MoLocator.cpp: Changes to BASS reader to use |
221 |
+ |
Euler angles for orientation instead of unit vectors required |
222 |
+ |
changes in MoLocator |
223 |
+ |
|
224 |
+ |
2004-01-26 16:53 gezelter |
225 |
+ |
|
226 |
+ |
* samples/: alkane/alkanes.mdl, beadLipid/beadLipid.mdl, |
227 |
+ |
beadLipid/water.mdl, lipid/lipid.mdl, lipid/water.mdl, |
228 |
+ |
water/water.mdl: Changed orientation lines from unit vectors to |
229 |
+ |
euler angles |
230 |
+ |
|
231 |
+ |
2004-01-26 16:52 gezelter |
232 |
+ |
|
233 |
+ |
* libmdtools/SimSetup.cpp: Convert Eulers in degrees into radians |
234 |
+ |
|
235 |
+ |
2004-01-26 16:45 gezelter |
236 |
+ |
|
237 |
+ |
* libmdtools/SimSetup.cpp: Changed default orientation in BASS to |
238 |
+ |
use Euler angles in the following order: phi, theta, psi Removed |
239 |
+ |
the ability to set orientation using a unit vector |
240 |
+ |
|
241 |
+ |
2004-01-26 16:26 gezelter |
242 |
+ |
|
243 |
+ |
* libBASS/: AtomStamp.cpp, AtomStamp.hpp, RigidBodyStamp.cpp, |
244 |
+ |
RigidBodyStamp.hpp: Changed default orientation in BASS to use |
245 |
+ |
Euler angles in the following order: phi, theta, psi Removed the |
246 |
+ |
ability to set orientation using a unit vector |
247 |
+ |
|
248 |
+ |
2004-01-26 13:52 gezelter |
249 |
+ |
|
250 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
251 |
+ |
MoleculeStamp.cpp: Fix broken atom assignment for rigid bodies |
252 |
+ |
|
253 |
+ |
2004-01-22 12:34 chrisfen |
254 |
+ |
|
255 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, ForceFields.hpp, LJFF.cpp, |
256 |
+ |
TraPPE_ExFF.cpp, WATER.cpp, mpiForceField.c, mpiForceField.h: |
257 |
+ |
Corrected spelling in several directories, and stated WATER.cpp |
258 |
+ |
|
259 |
+ |
2004-01-21 17:16 tim |
260 |
+ |
|
261 |
+ |
* libmdtools/: MinimizerBase.hpp, NLOPConstraint.hpp, |
262 |
+ |
NLOPModel.hpp: constraint class in energy minimization |
263 |
+ |
|
264 |
+ |
2004-01-20 15:34 tim |
265 |
+ |
|
266 |
+ |
* libmdtools/MinimizerBase.hpp: Adding energy minimization |
267 |
+ |
|
268 |
+ |
2004-01-20 15:32 tim |
269 |
+ |
|
270 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Integrator.hpp, |
271 |
+ |
NLOPConstraint.hpp, NLOPModel.hpp: Energy Minimizer |
272 |
+ |
|
273 |
+ |
2004-01-19 16:17 gezelter |
274 |
+ |
|
275 |
+ |
* libmdtools/: SimInfo.cpp, SimSetup.cpp: Made some error messages |
276 |
+ |
more user-friendly |
277 |
+ |
|
278 |
+ |
2004-01-19 13:51 chrisfen |
279 |
+ |
|
280 |
+ |
* forceFields/DUFF.frc: Updated the default water to SSD/E |
281 |
+ |
|
282 |
+ |
2004-01-19 13:36 tim |
283 |
+ |
|
284 |
+ |
* libmdtools/: Functor.hpp, SimSetup.cpp: Adding warning if sample |
285 |
+ |
time, status time, thermal time and reset time are not divisible by |
286 |
+ |
dt |
287 |
+ |
|
288 |
+ |
2004-01-19 11:10 gezelter |
289 |
+ |
|
290 |
+ |
* third-party/Makefile.in: Added a bunch of dummy targets so make |
291 |
+ |
won't complain |
292 |
+ |
|
293 |
+ |
2004-01-19 11:10 gezelter |
294 |
+ |
|
295 |
+ |
* samples/lipid/5x5.bass: Fixed old bass file |
296 |
+ |
|
297 |
+ |
2004-01-19 11:09 gezelter |
298 |
+ |
|
299 |
+ |
* libmdtools/mpiSimulation.cpp: BASS changes to add RigidBodies |
300 |
+ |
required a change in how the MoleculeStamps are used by divideLabor |
301 |
+ |
in mpiSimulation.cpp |
302 |
+ |
|
303 |
+ |
2004-01-19 11:08 gezelter |
304 |
+ |
|
305 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
306 |
+ |
BASSyacc.y, Globals.cpp, Globals.hpp, MakeStamps.cpp, |
307 |
+ |
MakeStamps.hpp, Makefile.in, MoleculeStamp.cpp, MoleculeStamp.hpp, |
308 |
+ |
RigidBodyStamp.cpp, RigidBodyStamp.hpp, interface.c, make_nodes.c, |
309 |
+ |
make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h, |
310 |
+ |
parse_tree.c: BASS changes to add RigidBodies and LJrcut |
311 |
+ |
|
312 |
+ |
2004-01-16 16:55 tim |
313 |
+ |
|
314 |
+ |
* libmdtools/: DumpWriter.cpp, EAM_FF.cpp: fix a bug in creating |
315 |
+ |
eor file |
316 |
+ |
|
317 |
+ |
2004-01-16 16:51 mmeineke |
318 |
+ |
|
319 |
+ |
* libmdtools/DumpWriter.cpp: fixed a bug where only MPI jobs could |
320 |
+ |
write eor files |
321 |
+ |
|
322 |
+ |
2004-01-16 10:01 mmeineke |
323 |
+ |
|
324 |
+ |
* libmdtools/DUFF.cpp: fixed an struct mismatch error in the mpi |
325 |
+ |
initialization of the AtomStruct |
326 |
+ |
|
327 |
+ |
2004-01-15 16:57 chuckv |
328 |
+ |
|
329 |
+ |
* configure, libmdtools/DumpWriter.cpp: Fixes for Dumps |
330 |
+ |
|
331 |
+ |
2004-01-15 10:51 gezelter |
332 |
+ |
|
333 |
+ |
* ac-tools/aclocal.m4: Changes for altivec |
334 |
+ |
|
335 |
+ |
2004-01-15 09:22 gezelter |
336 |
+ |
|
337 |
+ |
* libmdtools/DumpWriter.cpp: Documented the Spud Toss |
338 |
+ |
|
339 |
+ |
2004-01-14 23:33 gezelter |
340 |
+ |
|
341 |
+ |
* libmdtools/do_Forces.F90: changes for charge charge interactions |
342 |
+ |
|
343 |
+ |
2004-01-14 20:14 gezelter |
344 |
+ |
|
345 |
+ |
* libmdtools/: calc_charge_charge.F90, calc_dipole_dipole.F90, |
346 |
+ |
notifyCutoffs.F90: More work for adding charges |
347 |
+ |
|
348 |
+ |
2004-01-14 17:41 gezelter |
349 |
+ |
|
350 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
351 |
+ |
src/Makefile.in: autoconf fixes |
352 |
+ |
|
353 |
+ |
2004-01-14 11:28 mmeineke |
354 |
+ |
|
355 |
+ |
* utils/sysbuilder/latticeBilayer.cpp: fixed a periodic box bug |
356 |
+ |
|
357 |
+ |
2004-01-14 10:48 gezelter |
358 |
+ |
|
359 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
360 |
+ |
src/Makefile.in, third-party/Makefile.in: autoconf compatibility |
361 |
+ |
changes for icc8 |
362 |
+ |
|
363 |
+ |
2004-01-13 18:01 gezelter |
364 |
+ |
|
365 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, LJFF.cpp, SimInfo.cpp, |
366 |
+ |
SimInfo.hpp, TraPPE_ExFF.cpp, atype_module.F90, do_Forces.F90, |
367 |
+ |
fSimulation.h, fortranWrapDefines.hpp, simulation_module.F90: |
368 |
+ |
Changes for adding direct charge-charge interactions (with |
369 |
+ |
switching function) |
370 |
+ |
|
371 |
+ |
2004-01-13 17:34 gezelter |
372 |
+ |
|
373 |
+ |
* libmdtools/: Make.dep, Makefile.in, calc_charge_charge.F90, |
374 |
+ |
oopseMPI_module.F90: Some changes for new MPI organization and |
375 |
+ |
direct charge-charge interactions |
376 |
+ |
|
377 |
+ |
2004-01-13 17:11 tim |
378 |
+ |
|
379 |
+ |
* Functor.hpp, libmdtools/Functor.hpp: [no log message] |
380 |
+ |
|
381 |
+ |
2004-01-13 16:22 tim |
382 |
+ |
|
383 |
+ |
* Functor.hpp, samples/water/ssd.bass: Energy Minimization method |
384 |
+ |
|
385 |
+ |
2004-01-13 15:35 tim |
386 |
+ |
|
387 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: open and close the |
388 |
+ |
eor file whenever it is used instead of rewinding it |
389 |
+ |
|
390 |
+ |
2004-01-13 15:04 tim |
391 |
+ |
|
392 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: change the interface |
393 |
+ |
of writeFrame |
394 |
+ |
|
395 |
+ |
2004-01-13 10:46 tim |
396 |
+ |
|
397 |
+ |
* libmdtools/: DumpWriter.cpp, Integrator.cpp, ReadWrite.hpp: |
398 |
+ |
Merge the code of writeFinal and writeDump; |
399 |
+ |
Adding sortingIndex into DumpWriter; |
400 |
+ |
Fix a bug of writing last frame twice in integrator |
401 |
+ |
|
402 |
+ |
2004-01-12 17:54 tim |
403 |
+ |
|
404 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, samples/water/ssd.bass: fix |
405 |
+ |
a bug in copying string |
406 |
+ |
|
407 |
+ |
2004-01-12 15:37 tim |
408 |
+ |
|
409 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, samples/argon/argon.bass, |
410 |
+ |
samples/water/ssd.bass: Dumpwriter only write out the atoms on |
411 |
+ |
master nodes |
412 |
+ |
|
413 |
+ |
2004-01-10 04:46 tim |
414 |
+ |
|
415 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp: tagub is not a bug. Just |
416 |
+ |
roll it back fix a bug of copying string to a pointer Still have |
417 |
+ |
Seg fault, it looks like a random MPI seg fault in totalview |
418 |
+ |
|
419 |
+ |
2004-01-09 21:15 tim |
420 |
+ |
|
421 |
+ |
* libmdtools/DumpWriter.cpp: Fix a bug of declaration of tagub |
422 |
+ |
|
423 |
+ |
2004-01-09 15:29 gezelter |
424 |
+ |
|
425 |
+ |
* libmdtools/DumpWriter.cpp: New DumpWriter (Attempt #4) |
426 |
+ |
|
427 |
+ |
2004-01-08 17:25 chuckv |
428 |
+ |
|
429 |
+ |
* libmdtools/DumpWriter.cpp: A work in progress... |
430 |
+ |
|
431 |
+ |
2004-01-08 13:59 gezelter |
432 |
+ |
|
433 |
+ |
* libmdtools/DumpWriter.cpp: null terminate some strings just in |
434 |
+ |
case |
435 |
+ |
|
436 |
+ |
2004-01-08 13:13 mmeineke |
437 |
+ |
|
438 |
+ |
* libmdtools/InitializeFromFile.cpp: refixed the NVT readin XS |
439 |
+ |
state bug. |
440 |
+ |
|
441 |
+ |
2004-01-08 13:05 gezelter |
442 |
+ |
|
443 |
+ |
* libmdtools/DumpWriter.cpp: added strncpy to DumpWriter |
444 |
+ |
|
445 |
+ |
2004-01-08 12:57 mmeineke |
446 |
+ |
|
447 |
+ |
* libmdtools/InitializeFromFile.cpp: fixed the restart from NVT |
448 |
+ |
exstended state bug |
449 |
+ |
|
450 |
+ |
2004-01-08 12:40 gezelter |
451 |
+ |
|
452 |
+ |
* libmdtools/DumpWriter.cpp: First Stab at fixing DumpWriter |
453 |
+ |
|
454 |
+ |
2004-01-08 10:44 mmeineke |
455 |
+ |
|
456 |
+ |
* libmdtools/InitializeFromFile.cpp: added support for the ignore |
457 |
+ |
XS state info flag |
458 |
+ |
|
459 |
+ |
2004-01-07 14:26 tim |
460 |
+ |
|
461 |
+ |
* libmdtools/DumpWriter.cpp, libmdtools/InitializeFromFile.cpp, |
462 |
+ |
samples/argon/argon.bass, samples/water/ssd.bass: Fixed a bug of |
463 |
+ |
sending message from master node to itself in DumpWriter.cpp and |
464 |
+ |
InitializeFromFile.cpp |
465 |
+ |
|
466 |
+ |
2004-01-06 14:49 chuckv |
467 |
+ |
|
468 |
+ |
* libmdtools/: calc_dipole_dipole.F90, calc_reaction_field.F90: |
469 |
+ |
performance fixes in the dipole dipole and reaction field code |
470 |
+ |
|
471 |
+ |
2004-01-06 13:54 chuckv |
472 |
+ |
|
473 |
+ |
* libmdtools/: calc_LJ_FF.F90, do_Forces.F90: Making do_Forces a |
474 |
+ |
little more sane |
475 |
+ |
|
476 |
+ |
2004-01-05 17:49 chuckv |
477 |
+ |
|
478 |
+ |
* libmdtools/: calc_LJ_FF.F90, calc_dipole_dipole.F90, |
479 |
+ |
calc_eam.F90, calc_gb.F90, calc_reaction_field.F90, |
480 |
+ |
calc_sticky_pair.F90, do_Forces.F90: Attempting to increase |
481 |
+ |
performance by reducing spurious function calls |
482 |
+ |
|
483 |
+ |
2004-01-05 17:18 chuckv |
484 |
+ |
|
485 |
+ |
* libmdtools/do_Forces.F90: mangling forces even further |
486 |
+ |
|
487 |
+ |
2004-01-05 17:18 chuckv |
488 |
+ |
|
489 |
+ |
* configure, ac-tools/configure.in: mpich mucking |
490 |
+ |
|
491 |
+ |
2004-01-05 17:12 chuckv |
492 |
+ |
|
493 |
+ |
* libmdtools/do_Forces.F90: mangled do_forces... |
494 |
+ |
|
495 |
+ |
2004-01-05 16:00 chuckv |
496 |
+ |
|
497 |
+ |
* ChangeLog, ac-tools/configure.in, libmdtools/atype_module.F90, |
498 |
+ |
libmdtools/do_Forces.F90: Added bitmask to do_forces property |
499 |
+ |
lookup |
500 |
+ |
|
501 |
|
2003-12-29 14:56 chuckv |
502 |
|
|
503 |
|
* samples/metals/Au.bass, third-party/mt19937ar.c: Added |
2678 |
|
|
2679 |
|
2003-03-25 09:29 mmeineke |
2680 |
|
|
2681 |
< |
* libBASS/obj/dummy, libmdtools/MPIobj/dummy, libmdtools/obj/dummy, |
2681 |
> |
* libBASS/obj/dummy, libmdtools/obj/dummy, libmdtools/MPIobj/dummy, |
2682 |
|
src/MPIobj/dummy, src/obj/dummy: [no log message] |
2683 |
|
|
2684 |
|
2003-03-25 09:29 mmeineke |
2832 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
2833 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
2834 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
2835 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
2836 |
< |
Tree |
2835 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
2836 |
> |
revision |
2837 |
|
|
2838 |
|
2003-03-21 12:42 mmeineke |
2839 |
|
|
2890 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
2891 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
2892 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
2893 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
2894 |
< |
revision |
2893 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
2894 |
> |
Tree |
2895 |
|
|