1 |
+ |
2004-02-04 17:26 tim |
2 |
+ |
|
3 |
+ |
* libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp, |
4 |
+ |
Constraint.hpp, Functor.hpp, Minimizer.hpp, Minimizer1D.cpp, |
5 |
+ |
Minimizer1D.hpp, MinimizerBase.hpp, MinimizerParameterSet.hpp, |
6 |
+ |
NLModel.hpp, NLModel0.cpp, NLModel1.cpp: Fix a bunch of bugs :-) |
7 |
+ |
Single version of conjugate gradient with golden search linesearch |
8 |
+ |
pass a couple of functions test. Brent's algorithm is still broken |
9 |
+ |
|
10 |
+ |
2004-02-03 17:54 tim |
11 |
+ |
|
12 |
+ |
* libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp, |
13 |
+ |
Minimizer1D.cpp, Minimizer1D.hpp, MinimizerParameterSet.hpp, |
14 |
+ |
NLModel.hpp, NLModel0.cpp, NLModel1.cpp, SteepestDescent.cpp, |
15 |
+ |
SteepestDescent.hpp: NLModel0, NLModel1 pass uit test |
16 |
+ |
|
17 |
+ |
2004-02-03 15:47 tim |
18 |
+ |
|
19 |
+ |
* libmdtools/: ConjugateMinimizer.cpp, ConstraintList.cpp, |
20 |
+ |
ConstraintList.hpp, LinearCons.cpp, LinearCons.hpp, Minimizer.hpp, |
21 |
+ |
NonlinearCons.cpp, NonlinearCons.hpp, OOPSEMinimizerBase.cpp, |
22 |
+ |
SimpleBoundCons.cpp, SimpleBoundCons.hpp, SteepestDescent.cpp, |
23 |
+ |
SteepestDescent.hpp: [no log message] |
24 |
+ |
|
25 |
+ |
2004-02-03 15:43 tim |
26 |
+ |
|
27 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Constraint.cpp, |
28 |
+ |
Constraint.hpp, Integrator.hpp, Minimizer1D.cpp, Minimizer1D.hpp, |
29 |
+ |
MinimizerBase.hpp, MinimizerParameterSet.hpp, NLModel.hpp, |
30 |
+ |
NLModel0.cpp, NLModel1.cpp: to avoid cyclic depency, refactory |
31 |
+ |
constraint class |
32 |
+ |
|
33 |
+ |
2004-02-03 12:10 tim |
34 |
+ |
|
35 |
+ |
* libmdtools/Functor.hpp: Functor.hpp pass unit test |
36 |
+ |
|
37 |
+ |
2004-02-03 10:21 tim |
38 |
+ |
|
39 |
+ |
* ChangeLog, libmdtools/Minimizer1D.cpp, |
40 |
+ |
libmdtools/Minimizer1D.hpp: begin unit test of minimizer |
41 |
+ |
|
42 |
+ |
2004-02-02 15:29 tim |
43 |
+ |
|
44 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Minimizer1D.cpp, |
45 |
+ |
Minimizer1D.hpp, MinimizerBase.hpp, MinimizerParameterSet.hpp: |
46 |
+ |
Adding GoldenSection and Brent LineSearch Method |
47 |
+ |
|
48 |
+ |
2004-01-30 16:47 tim |
49 |
+ |
|
50 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, DumpWriter.cpp, |
51 |
+ |
MinimizerBase.hpp, MinimizerParameterSet.hpp, NLModel.hpp, |
52 |
+ |
NLModel0.cpp, NLModel1.cpp: using class Minimizer1D derived from |
53 |
+ |
MinimizerBase instead of a functor to do line seach |
54 |
+ |
|
55 |
+ |
2004-01-30 10:00 chrisfen |
56 |
+ |
|
57 |
+ |
* forceFields/Makefile.in, libmdtools/Atom.cpp, |
58 |
+ |
libmdtools/Atom.hpp, libmdtools/ForceFields.hpp, |
59 |
+ |
libmdtools/Integrator.cpp, libmdtools/Makefile.in, |
60 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
61 |
+ |
libmdtools/WATER.cpp, libmdtools/calc_LJ_FF.F90, |
62 |
+ |
libmdtools/calc_reaction_field.F90, libmdtools/do_Forces.F90, |
63 |
+ |
libmdtools/fortranWrapDefines.hpp: Substantial changes. OOPSE now |
64 |
+ |
has a working WATER.cpp forcefield and parser. This involved |
65 |
+ |
changes to WATER.cpp and ForceFields amoung other files. One |
66 |
+ |
important note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. |
67 |
+ |
This will be removed on the next commit... |
68 |
+ |
|
69 |
+ |
2004-01-29 18:00 gezelter |
70 |
+ |
|
71 |
+ |
* libBASS/BASS_interface.cpp, libBASS/BASS_interface.h, |
72 |
+ |
libBASS/BASS_parse.c, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
73 |
+ |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, |
74 |
+ |
libBASS/Makefile.in, libBASS/RigidBodyStamp.cpp, |
75 |
+ |
libBASS/RigidBodyStamp.hpp, libBASS/interface.c, |
76 |
+ |
libBASS/make_nodes.c, libBASS/make_nodes.h, libBASS/mpiBASS.c, |
77 |
+ |
libBASS/mpiBASS.h, libBASS/node_list.h, libBASS/parse_interface.h, |
78 |
+ |
libBASS/parse_tree.c, libmdtools/Make.dep, samples/water/water.mdl: |
79 |
+ |
member list fixes for rigid bodies |
80 |
+ |
|
81 |
+ |
2004-01-29 16:44 tim |
82 |
+ |
|
83 |
+ |
* libmdtools/MinimizerParameterSet.hpp: Adding |
84 |
+ |
MinimizerParameterSet class. |
85 |
+ |
|
86 |
+ |
2004-01-28 17:44 tim |
87 |
+ |
|
88 |
+ |
* libmdtools/: NLModel.hpp, NLModel0.cpp, NLModel1.cpp: Revision of |
89 |
+ |
NLModel0 and NLModel1 |
90 |
+ |
|
91 |
+ |
2004-01-28 15:40 tim |
92 |
+ |
|
93 |
+ |
* libmdtools/: Constraint.hpp, NLModel.hpp, NLOPModel.hpp: revision |
94 |
+ |
of NLModel |
95 |
+ |
|
96 |
+ |
2004-01-27 15:34 gezelter |
97 |
+ |
|
98 |
+ |
* samples/water/: ssd.bass, water.mdl: Added point-charge models to |
99 |
+ |
water.mdl file, updated ssd.bass to use new SSD name |
100 |
+ |
|
101 |
+ |
2004-01-27 15:34 gezelter |
102 |
+ |
|
103 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
104 |
+ |
MemberStamp.cpp, MemberStamp.hpp, node_list.h: Fix to new RigidBody |
105 |
+ |
stuff |
106 |
+ |
|
107 |
+ |
2004-01-27 14:39 gezelter |
108 |
+ |
|
109 |
+ |
* samples/water/ssd.bass: Longer run time to test SSD water in MPI |
110 |
+ |
|
111 |
+ |
2004-01-27 14:39 gezelter |
112 |
+ |
|
113 |
+ |
* samples/metals/Au.bass: Longer run time to test gold in MPI |
114 |
+ |
|
115 |
+ |
2004-01-27 14:38 gezelter |
116 |
+ |
|
117 |
+ |
* samples/argon/argon.bass: Longer run time to test argon |
118 |
+ |
|
119 |
+ |
2004-01-27 14:38 gezelter |
120 |
+ |
|
121 |
+ |
* libmdtools/: Make.dep, WATER.cpp, mpiSimulation.cpp: More BASS |
122 |
+ |
changes to do new rigidBody scheme a copy of WATER.cpp from this |
123 |
+ |
morning |
124 |
+ |
|
125 |
+ |
2004-01-27 14:37 gezelter |
126 |
+ |
|
127 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
128 |
+ |
BASSyacc.y, MakeStamps.cpp, MakeStamps.hpp, Makefile.in, |
129 |
+ |
MemberStamp.cpp, MemberStamp.hpp, MoleculeStamp.cpp, |
130 |
+ |
MoleculeStamp.hpp, RigidBodyStamp.cpp, RigidBodyStamp.hpp, |
131 |
+ |
interface.c, make_nodes.c, make_nodes.h, mpiBASS.c, mpiBASS.h, |
132 |
+ |
node_list.h, parse_interface.h, parse_tree.c: More BASS changes to |
133 |
+ |
do new rigidBody scheme |
134 |
+ |
|
135 |
+ |
2004-01-27 14:15 tim |
136 |
+ |
|
137 |
+ |
* libmdtools/: AbstractClasses.hpp, ConjugateMinimizer.hpp, |
138 |
+ |
Constraint.cpp, Constraint.hpp, Functor.hpp, Integrator.hpp, |
139 |
+ |
MinimizerBase.hpp, NLOPConstraint.hpp, NLOPModel.hpp: revision of |
140 |
+ |
constraint for Nonlinear Optimization Model |
141 |
+ |
|
142 |
+ |
2004-01-26 17:01 gezelter |
143 |
+ |
|
144 |
+ |
* utils/sysbuilder/MoLocator.cpp: Changes to BASS reader to use |
145 |
+ |
Euler angles for orientation instead of unit vectors required |
146 |
+ |
changes in MoLocator |
147 |
+ |
|
148 |
+ |
2004-01-26 16:53 gezelter |
149 |
+ |
|
150 |
+ |
* samples/: alkane/alkanes.mdl, beadLipid/beadLipid.mdl, |
151 |
+ |
beadLipid/water.mdl, lipid/lipid.mdl, lipid/water.mdl, |
152 |
+ |
water/water.mdl: Changed orientation lines from unit vectors to |
153 |
+ |
euler angles |
154 |
+ |
|
155 |
+ |
2004-01-26 16:52 gezelter |
156 |
+ |
|
157 |
+ |
* libmdtools/SimSetup.cpp: Convert Eulers in degrees into radians |
158 |
+ |
|
159 |
+ |
2004-01-26 16:45 gezelter |
160 |
+ |
|
161 |
+ |
* libmdtools/SimSetup.cpp: Changed default orientation in BASS to |
162 |
+ |
use Euler angles in the following order: phi, theta, psi Removed |
163 |
+ |
the ability to set orientation using a unit vector |
164 |
+ |
|
165 |
+ |
2004-01-26 16:26 gezelter |
166 |
+ |
|
167 |
+ |
* libBASS/: AtomStamp.cpp, AtomStamp.hpp, RigidBodyStamp.cpp, |
168 |
+ |
RigidBodyStamp.hpp: Changed default orientation in BASS to use |
169 |
+ |
Euler angles in the following order: phi, theta, psi Removed the |
170 |
+ |
ability to set orientation using a unit vector |
171 |
+ |
|
172 |
+ |
2004-01-26 13:52 gezelter |
173 |
+ |
|
174 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
175 |
+ |
MoleculeStamp.cpp: Fix broken atom assignment for rigid bodies |
176 |
+ |
|
177 |
+ |
2004-01-22 12:34 chrisfen |
178 |
+ |
|
179 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, ForceFields.hpp, LJFF.cpp, |
180 |
+ |
TraPPE_ExFF.cpp, WATER.cpp, mpiForceField.c, mpiForceField.h: |
181 |
+ |
Corrected spelling in several directories, and stated WATER.cpp |
182 |
+ |
|
183 |
+ |
2004-01-21 17:16 tim |
184 |
+ |
|
185 |
+ |
* libmdtools/: MinimizerBase.hpp, NLOPConstraint.hpp, |
186 |
+ |
NLOPModel.hpp: constraint class in energy minimization |
187 |
+ |
|
188 |
+ |
2004-01-20 15:34 tim |
189 |
+ |
|
190 |
+ |
* libmdtools/MinimizerBase.hpp: Adding energy minimization |
191 |
+ |
|
192 |
+ |
2004-01-20 15:32 tim |
193 |
+ |
|
194 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Integrator.hpp, |
195 |
+ |
NLOPConstraint.hpp, NLOPModel.hpp: Energy Minimizer |
196 |
+ |
|
197 |
+ |
2004-01-19 16:17 gezelter |
198 |
+ |
|
199 |
+ |
* libmdtools/: SimInfo.cpp, SimSetup.cpp: Made some error messages |
200 |
+ |
more user-friendly |
201 |
+ |
|
202 |
+ |
2004-01-19 13:51 chrisfen |
203 |
+ |
|
204 |
+ |
* forceFields/DUFF.frc: Updated the default water to SSD/E |
205 |
+ |
|
206 |
+ |
2004-01-19 13:36 tim |
207 |
+ |
|
208 |
+ |
* libmdtools/: Functor.hpp, SimSetup.cpp: Adding warning if sample |
209 |
+ |
time, status time, thermal time and reset time are not divisible by |
210 |
+ |
dt |
211 |
+ |
|
212 |
+ |
2004-01-19 11:10 gezelter |
213 |
+ |
|
214 |
+ |
* third-party/Makefile.in: Added a bunch of dummy targets so make |
215 |
+ |
won't complain |
216 |
+ |
|
217 |
+ |
2004-01-19 11:10 gezelter |
218 |
+ |
|
219 |
+ |
* samples/lipid/5x5.bass: Fixed old bass file |
220 |
+ |
|
221 |
+ |
2004-01-19 11:09 gezelter |
222 |
+ |
|
223 |
+ |
* libmdtools/mpiSimulation.cpp: BASS changes to add RigidBodies |
224 |
+ |
required a change in how the MoleculeStamps are used by divideLabor |
225 |
+ |
in mpiSimulation.cpp |
226 |
+ |
|
227 |
+ |
2004-01-19 11:08 gezelter |
228 |
+ |
|
229 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
230 |
+ |
BASSyacc.y, Globals.cpp, Globals.hpp, MakeStamps.cpp, |
231 |
+ |
MakeStamps.hpp, Makefile.in, MoleculeStamp.cpp, MoleculeStamp.hpp, |
232 |
+ |
RigidBodyStamp.cpp, RigidBodyStamp.hpp, interface.c, make_nodes.c, |
233 |
+ |
make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h, |
234 |
+ |
parse_tree.c: BASS changes to add RigidBodies and LJrcut |
235 |
+ |
|
236 |
+ |
2004-01-16 16:55 tim |
237 |
+ |
|
238 |
+ |
* libmdtools/: DumpWriter.cpp, EAM_FF.cpp: fix a bug in creating |
239 |
+ |
eor file |
240 |
+ |
|
241 |
+ |
2004-01-16 16:51 mmeineke |
242 |
+ |
|
243 |
+ |
* libmdtools/DumpWriter.cpp: fixed a bug where only MPI jobs could |
244 |
+ |
write eor files |
245 |
+ |
|
246 |
+ |
2004-01-16 10:01 mmeineke |
247 |
+ |
|
248 |
+ |
* libmdtools/DUFF.cpp: fixed an struct mismatch error in the mpi |
249 |
+ |
initialization of the AtomStruct |
250 |
+ |
|
251 |
+ |
2004-01-15 16:57 chuckv |
252 |
+ |
|
253 |
+ |
* configure, libmdtools/DumpWriter.cpp: Fixes for Dumps |
254 |
+ |
|
255 |
+ |
2004-01-15 10:51 gezelter |
256 |
+ |
|
257 |
+ |
* ac-tools/aclocal.m4: Changes for altivec |
258 |
+ |
|
259 |
+ |
2004-01-15 09:22 gezelter |
260 |
+ |
|
261 |
+ |
* libmdtools/DumpWriter.cpp: Documented the Spud Toss |
262 |
+ |
|
263 |
+ |
2004-01-14 23:33 gezelter |
264 |
+ |
|
265 |
+ |
* libmdtools/do_Forces.F90: changes for charge charge interactions |
266 |
+ |
|
267 |
+ |
2004-01-14 20:14 gezelter |
268 |
+ |
|
269 |
+ |
* libmdtools/: calc_charge_charge.F90, calc_dipole_dipole.F90, |
270 |
+ |
notifyCutoffs.F90: More work for adding charges |
271 |
+ |
|
272 |
+ |
2004-01-14 17:41 gezelter |
273 |
+ |
|
274 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
275 |
+ |
src/Makefile.in: autoconf fixes |
276 |
+ |
|
277 |
+ |
2004-01-14 11:28 mmeineke |
278 |
+ |
|
279 |
+ |
* utils/sysbuilder/latticeBilayer.cpp: fixed a periodic box bug |
280 |
+ |
|
281 |
+ |
2004-01-14 10:48 gezelter |
282 |
+ |
|
283 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
284 |
+ |
src/Makefile.in, third-party/Makefile.in: autoconf compatibility |
285 |
+ |
changes for icc8 |
286 |
+ |
|
287 |
+ |
2004-01-13 18:01 gezelter |
288 |
+ |
|
289 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, LJFF.cpp, SimInfo.cpp, |
290 |
+ |
SimInfo.hpp, TraPPE_ExFF.cpp, atype_module.F90, do_Forces.F90, |
291 |
+ |
fSimulation.h, fortranWrapDefines.hpp, simulation_module.F90: |
292 |
+ |
Changes for adding direct charge-charge interactions (with |
293 |
+ |
switching function) |
294 |
+ |
|
295 |
+ |
2004-01-13 17:34 gezelter |
296 |
+ |
|
297 |
+ |
* libmdtools/: Make.dep, Makefile.in, calc_charge_charge.F90, |
298 |
+ |
oopseMPI_module.F90: Some changes for new MPI organization and |
299 |
+ |
direct charge-charge interactions |
300 |
+ |
|
301 |
+ |
2004-01-13 17:11 tim |
302 |
+ |
|
303 |
+ |
* Functor.hpp, libmdtools/Functor.hpp: [no log message] |
304 |
+ |
|
305 |
+ |
2004-01-13 16:22 tim |
306 |
+ |
|
307 |
+ |
* Functor.hpp, samples/water/ssd.bass: Energy Minimization method |
308 |
+ |
|
309 |
+ |
2004-01-13 15:35 tim |
310 |
+ |
|
311 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: open and close the |
312 |
+ |
eor file whenever it is used instead of rewinding it |
313 |
+ |
|
314 |
+ |
2004-01-13 15:04 tim |
315 |
+ |
|
316 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: change the interface |
317 |
+ |
of writeFrame |
318 |
+ |
|
319 |
+ |
2004-01-13 10:46 tim |
320 |
+ |
|
321 |
+ |
* libmdtools/: DumpWriter.cpp, Integrator.cpp, ReadWrite.hpp: |
322 |
+ |
Merge the code of writeFinal and writeDump; |
323 |
+ |
Adding sortingIndex into DumpWriter; |
324 |
+ |
Fix a bug of writing last frame twice in integrator |
325 |
+ |
|
326 |
+ |
2004-01-12 17:54 tim |
327 |
+ |
|
328 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, samples/water/ssd.bass: fix |
329 |
+ |
a bug in copying string |
330 |
+ |
|
331 |
+ |
2004-01-12 15:37 tim |
332 |
+ |
|
333 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, samples/argon/argon.bass, |
334 |
+ |
samples/water/ssd.bass: Dumpwriter only write out the atoms on |
335 |
+ |
master nodes |
336 |
+ |
|
337 |
+ |
2004-01-10 04:46 tim |
338 |
+ |
|
339 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp: tagub is not a bug. Just |
340 |
+ |
roll it back fix a bug of copying string to a pointer Still have |
341 |
+ |
Seg fault, it looks like a random MPI seg fault in totalview |
342 |
+ |
|
343 |
+ |
2004-01-09 21:15 tim |
344 |
+ |
|
345 |
+ |
* libmdtools/DumpWriter.cpp: Fix a bug of declaration of tagub |
346 |
+ |
|
347 |
+ |
2004-01-09 15:29 gezelter |
348 |
+ |
|
349 |
+ |
* libmdtools/DumpWriter.cpp: New DumpWriter (Attempt #4) |
350 |
+ |
|
351 |
+ |
2004-01-08 17:25 chuckv |
352 |
+ |
|
353 |
+ |
* libmdtools/DumpWriter.cpp: A work in progress... |
354 |
+ |
|
355 |
+ |
2004-01-08 13:59 gezelter |
356 |
+ |
|
357 |
+ |
* libmdtools/DumpWriter.cpp: null terminate some strings just in |
358 |
+ |
case |
359 |
+ |
|
360 |
+ |
2004-01-08 13:13 mmeineke |
361 |
+ |
|
362 |
+ |
* libmdtools/InitializeFromFile.cpp: refixed the NVT readin XS |
363 |
+ |
state bug. |
364 |
+ |
|
365 |
+ |
2004-01-08 13:05 gezelter |
366 |
+ |
|
367 |
+ |
* libmdtools/DumpWriter.cpp: added strncpy to DumpWriter |
368 |
+ |
|
369 |
+ |
2004-01-08 12:57 mmeineke |
370 |
+ |
|
371 |
+ |
* libmdtools/InitializeFromFile.cpp: fixed the restart from NVT |
372 |
+ |
exstended state bug |
373 |
+ |
|
374 |
+ |
2004-01-08 12:40 gezelter |
375 |
+ |
|
376 |
+ |
* libmdtools/DumpWriter.cpp: First Stab at fixing DumpWriter |
377 |
+ |
|
378 |
+ |
2004-01-08 10:44 mmeineke |
379 |
+ |
|
380 |
+ |
* libmdtools/InitializeFromFile.cpp: added support for the ignore |
381 |
+ |
XS state info flag |
382 |
+ |
|
383 |
+ |
2004-01-07 14:26 tim |
384 |
+ |
|
385 |
+ |
* libmdtools/DumpWriter.cpp, libmdtools/InitializeFromFile.cpp, |
386 |
+ |
samples/argon/argon.bass, samples/water/ssd.bass: Fixed a bug of |
387 |
+ |
sending message from master node to itself in DumpWriter.cpp and |
388 |
+ |
InitializeFromFile.cpp |
389 |
+ |
|
390 |
+ |
2004-01-06 14:49 chuckv |
391 |
+ |
|
392 |
+ |
* libmdtools/: calc_dipole_dipole.F90, calc_reaction_field.F90: |
393 |
+ |
performance fixes in the dipole dipole and reaction field code |
394 |
+ |
|
395 |
+ |
2004-01-06 13:54 chuckv |
396 |
+ |
|
397 |
+ |
* libmdtools/: calc_LJ_FF.F90, do_Forces.F90: Making do_Forces a |
398 |
+ |
little more sane |
399 |
+ |
|
400 |
+ |
2004-01-05 17:49 chuckv |
401 |
+ |
|
402 |
+ |
* libmdtools/: calc_LJ_FF.F90, calc_dipole_dipole.F90, |
403 |
+ |
calc_eam.F90, calc_gb.F90, calc_reaction_field.F90, |
404 |
+ |
calc_sticky_pair.F90, do_Forces.F90: Attempting to increase |
405 |
+ |
performance by reducing spurious function calls |
406 |
+ |
|
407 |
+ |
2004-01-05 17:18 chuckv |
408 |
+ |
|
409 |
+ |
* libmdtools/do_Forces.F90: mangling forces even further |
410 |
+ |
|
411 |
+ |
2004-01-05 17:18 chuckv |
412 |
+ |
|
413 |
+ |
* configure, ac-tools/configure.in: mpich mucking |
414 |
+ |
|
415 |
+ |
2004-01-05 17:12 chuckv |
416 |
+ |
|
417 |
+ |
* libmdtools/do_Forces.F90: mangled do_forces... |
418 |
+ |
|
419 |
+ |
2004-01-05 16:00 chuckv |
420 |
+ |
|
421 |
+ |
* ChangeLog, ac-tools/configure.in, libmdtools/atype_module.F90, |
422 |
+ |
libmdtools/do_Forces.F90: Added bitmask to do_forces property |
423 |
+ |
lookup |
424 |
+ |
|
425 |
+ |
2003-12-29 14:56 chuckv |
426 |
+ |
|
427 |
+ |
* samples/metals/Au.bass, third-party/mt19937ar.c: Added |
428 |
+ |
third-party directory for code not written by us. Also added |
429 |
+ |
Mersenne Twister random number generator code. This will eventually |
430 |
+ |
replace sprng as the random number generator used by OOPSE. |
431 |
+ |
|
432 |
+ |
2003-12-22 16:26 chuckv |
433 |
+ |
|
434 |
+ |
* libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp, |
435 |
+ |
libmdtools/mdProfile.cpp, libmdtools/timing.F90, src/oopse.cpp: |
436 |
+ |
Fixes to profile code. |
437 |
+ |
|
438 |
+ |
2003-12-19 15:36 mmeineke |
439 |
+ |
|
440 |
+ |
* libmdtools/: Makefile.in, do_Forces.F90, mdProfile.cpp, |
441 |
+ |
timing.F90, timing.f90: More profiling fixes. |
442 |
+ |
|
443 |
+ |
2003-12-19 15:19 chuckv |
444 |
+ |
|
445 |
+ |
* libmdtools/timing.f90: Another change for MPI in timing. |
446 |
+ |
|
447 |
+ |
2003-12-19 15:17 chuckv |
448 |
+ |
|
449 |
+ |
* libmdtools/timing.f90: Small update to timing in MPI |
450 |
+ |
|
451 |
+ |
2003-12-19 13:53 mmeineke |
452 |
+ |
|
453 |
+ |
* libmdtools/mdProfile.cpp, src/oopse.cpp, src/oose.cpp: the |
454 |
+ |
profiling commands work now. Will start adding PROFILE ifdefs into |
455 |
+ |
the code |
456 |
+ |
|
457 |
+ |
2003-12-19 12:25 mmeineke |
458 |
+ |
|
459 |
+ |
* libmdtools/: Makefile.in, do_Forces.F90, mdProfile.cpp: added |
460 |
+ |
some profiling routines |
461 |
+ |
|
462 |
+ |
2003-12-19 10:12 mmeineke |
463 |
+ |
|
464 |
+ |
* utils/sysbuilder/randomBilayer.cpp: working on adding GofRtheta |
465 |
+ |
and GofRomega |
466 |
+ |
|
467 |
+ |
additional work on randomBilayer |
468 |
+ |
|
469 |
+ |
2003-12-19 10:12 mmeineke |
470 |
+ |
|
471 |
+ |
* staticProps/: AllCorr.cpp, GofRomega.cpp, GofRtheta.cpp, |
472 |
+ |
PairCorrList.hpp, staticProps.cpp: working on adding GofRtheta and |
473 |
+ |
GofRomega |
474 |
+ |
|
475 |
+ |
2003-12-18 16:47 mmeineke |
476 |
+ |
|
477 |
+ |
* libmdtools/: Makefile.in, mdProfile.cpp, mdProfile.hpp: added |
478 |
+ |
some profile functionality |
479 |
+ |
|
480 |
+ |
2003-12-18 15:46 chuckv |
481 |
+ |
|
482 |
+ |
* libmdtools/: do_Forces.F90, mpiSimulation_module.F90, timing.f90: |
483 |
+ |
Added functions for simple profiling in fortran. |
484 |
+ |
|
485 |
+ |
2003-12-17 15:13 chuckv |
486 |
+ |
|
487 |
+ |
* libmdtools/calc_eam.F90, libmdtools/mpiSimulation_module.F90, |
488 |
+ |
samples/metals/init_au.in: Fixed bug in parallel EAM. rho_row and |
489 |
+ |
rho_col were scattered into the same array. Unfortunately, MPI |
490 |
+ |
zeros the array between scatters so half of the sum was being lost. |
491 |
+ |
Fixed by added a temp array for column scatter, then sum loop over |
492 |
+ |
nlocal. |
493 |
+ |
|
494 |
+ |
2003-12-16 15:49 mmeineke |
495 |
+ |
|
496 |
+ |
* staticProps/: GofRomega.cpp, GofRtheta.cpp, Makefile.in, |
497 |
+ |
PairCorrType.cpp, PairCorrType.hpp: finished gofRtheta and added |
498 |
+ |
gofRomega. both need to be debugged and tested. |
499 |
+ |
|
500 |
+ |
2003-12-12 10:42 gezelter |
501 |
+ |
|
502 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
503 |
+ |
libmdtools/Atom.hpp, libmdtools/DirectionalAtom.cpp: Changes for |
504 |
+ |
gradients (to do minimizations) |
505 |
+ |
|
506 |
+ |
2003-12-12 10:33 mmeineke |
507 |
+ |
|
508 |
+ |
* utils/sysbuilder/randomBilayer.hpp: removed the randombilayer |
509 |
+ |
header |
510 |
+ |
|
511 |
+ |
2003-12-10 11:52 mmeineke |
512 |
+ |
|
513 |
+ |
* utils/sysbuilder/: Makefile.in, bilayerSys.cpp, bilayerSys.hpp, |
514 |
+ |
randomBilayer.cpp, randomBilayer.hpp: edited the makefile to add |
515 |
+ |
randomBilayer to the build. Also move the random bilayer builder |
516 |
+ |
from bilayerSys to randomBilayer |
517 |
+ |
|
518 |
+ |
2003-11-25 10:44 mmeineke |
519 |
+ |
|
520 |
+ |
* forceFields/: DUFF.frc, backup.DUFF.frc: backed up the old |
521 |
+ |
DUFF.frc to backup.DUFF.frc alte4red masses and epsilons of TB2 and |
522 |
+ |
TB3 in DUFF.frc |
523 |
+ |
|
524 |
+ |
2003-11-21 15:09 mmeineke |
525 |
+ |
|
526 |
+ |
* libmdtools/InitializeFromFile.cpp, libmdtools/SimInfo.cpp, |
527 |
+ |
utils/sysbuilder/latticeBilayer.cpp: added a more verbose error |
528 |
+ |
message in SimInfo. Added a more informative error message in |
529 |
+ |
InitializeFromFile |
530 |
+ |
|
531 |
+ |
2003-11-21 15:07 mmeineke |
532 |
+ |
|
533 |
+ |
* staticProps/: GofRtheta.cpp, PairCorrType.hpp: begun work on add |
534 |
+ |
ing in the GofR,CosTheta |
535 |
+ |
|
536 |
+ |
2003-11-21 14:31 chrisfen |
537 |
+ |
|
538 |
+ |
* libmdtools/: SimInfo.cpp, do_Forces.F90, neighborLists.F90: Fixed |
539 |
+ |
a bug in SimInfo ordering of radii |
540 |
+ |
|
541 |
+ |
2003-11-11 12:20 mmeineke |
542 |
+ |
|
543 |
+ |
* libmdtools/SimInfo.cpp: added a routine to SimInfo.cpp to inline |
544 |
+ |
a min function. |
545 |
+ |
|
546 |
+ |
2003-11-10 16:50 mmeineke |
547 |
+ |
|
548 |
+ |
* libmdtools/: EAM_FF.cpp, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp: |
549 |
+ |
reordered the rcut/ecr/boxSize initialization |
550 |
+ |
|
551 |
+ |
removed the rcut/ecr shrink and grow algorithm. the simulation will |
552 |
+ |
now exit when it runs into rcut or ecr. |
553 |
+ |
|
554 |
+ |
2003-11-07 16:46 chuckv |
555 |
+ |
|
556 |
+ |
* libmdtools/: Makefile.in, mpiSimulation_module.F90, |
557 |
+ |
oopseMPI_module.F90: Added support for compiling fortran without |
558 |
+ |
use of mpich modules. We use mpif.h instead.: |
559 |
+ |
|
560 |
+ |
2003-11-07 12:09 mmeineke |
561 |
+ |
|
562 |
+ |
* libmdtools/: Integrator.hpp, NPT.cpp, NPTf.cpp, NPTi.cpp, |
563 |
+ |
NPTxyz.cpp: moved the velocity scale matrix calculation outside of |
564 |
+ |
the atom loop in the NPT family of integrators. |
565 |
+ |
|
566 |
+ |
2003-11-06 17:01 mmeineke |
567 |
+ |
|
568 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, libmdtools/Make.dep, |
569 |
+ |
libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, |
570 |
+ |
libmdtools/NVT.cpp, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
571 |
+ |
libmdtools/SimSetup.cpp, utils/sysbuilder/Make.dep, |
572 |
+ |
utils/sysbuilder/latticeBilayer.cpp: added the following parameters |
573 |
+ |
to BASS: * useInitialExtendedSystemState * orthoBoxTolerance |
574 |
+ |
* useIntiTime => useInitialTime |
575 |
+ |
|
576 |
+ |
2003-11-06 14:24 mmeineke |
577 |
+ |
|
578 |
+ |
* libBASS/: BASS_parse.c, BASSlex.l, BASSyacc.y, interface.c, |
579 |
+ |
make_nodes.c, make_nodes.h, parse_interface.h, parse_tree.c, |
580 |
+ |
parse_tree.h: fixed the includes in the Make.dep |
581 |
+ |
|
582 |
+ |
2003-11-06 14:11 mmeineke |
583 |
+ |
|
584 |
+ |
* libmdtools/: Makefile.in, NPTf.cpp, NPTi.cpp, NPTxyz.cpp, |
585 |
+ |
NVT.cpp, SimInfo.cpp, Thermo.cpp: did a merge by hand from the |
586 |
+ |
new-templateless branch to the main trunk. |
587 |
+ |
|
588 |
+ |
bug Fixes include: * fixed the switching function from ortho to |
589 |
+ |
non-ortho box. !!!!! THis was responsible for all of the |
590 |
+ |
sudden deaths we saw. * some formating in the string when we |
591 |
+ |
write out the extended system state. * added NPT.cpp to the |
592 |
+ |
makefile.in |
593 |
+ |
|
594 |
+ |
2003-11-06 13:20 mmeineke |
595 |
+ |
|
596 |
+ |
* libmdtools/: Integrator.cpp, Makefile.in, NPT.cpp, NPTf.cpp, |
597 |
+ |
SimInfo.cpp, Thermo.cpp, do_Forces.F90: fixed the "Sudden Death" |
598 |
+ |
bug. The box was not switching between orthorhombic and |
599 |
+ |
non-orthorhombic wrapping correctly. we added a fabs() to |
600 |
+ |
the check.which should fix it. |
601 |
+ |
|
602 |
+ |
2003-11-05 14:16 mmeineke |
603 |
+ |
|
604 |
+ |
* libmdtools/AbstractClasses.hpp, libmdtools/DumpReader.cpp, |
605 |
+ |
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
606 |
+ |
libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp, |
607 |
+ |
libmdtools/Integrator.hpp, libmdtools/Make.dep, libmdtools/NPT.cpp, |
608 |
+ |
libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, |
609 |
+ |
libmdtools/NVT.cpp, libmdtools/SimInfo.hpp, |
610 |
+ |
libmdtools/SimSetup.cpp, samples/water/ssd.bass, src/Make.dep, |
611 |
+ |
utils/sysbuilder/Make.dep, utils/sysbuilder/latticeBilayer.cpp: |
612 |
+ |
some work on trying to find the compression bug |
613 |
+ |
|
614 |
+ |
2003-11-03 17:07 mmeineke |
615 |
+ |
|
616 |
+ |
* libmdtools/: DumpReader.cpp, GenericData.cpp, GenericData.hpp, |
617 |
+ |
InitializeFromFile.cpp, Integrator.hpp, Make.dep, NPT.cpp, |
618 |
+ |
NPTf.cpp, NPTi.cpp, NPTxyz.cpp, NVT.cpp, SimInfo.cpp, SimInfo.hpp, |
619 |
+ |
SimSetup.cpp, SimSetup.hpp: begun work on removing templates and |
620 |
+ |
most of standard template library from OOPSE. |
621 |
+ |
|
622 |
+ |
2003-10-31 16:06 mmeineke |
623 |
+ |
|
624 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.cpp, Integrator.hpp, |
625 |
+ |
Makefile.in, NPT.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp, NVT.cpp, |
626 |
+ |
SimSetup.cpp: started work on template removal. |
627 |
+ |
|
628 |
+ |
2003-10-31 13:28 mmeineke |
629 |
+ |
|
630 |
+ |
* libmdtools/: DumpReader.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp: |
631 |
+ |
added template stuff to the Maikefile template |
632 |
+ |
|
633 |
+ |
little changes to some printf format statements |
634 |
+ |
|
635 |
+ |
2003-10-31 13:28 mmeineke |
636 |
+ |
|
637 |
+ |
* libBASS/Makefile.in: added template stuff to the Maikefile |
638 |
+ |
template |
639 |
+ |
|
640 |
+ |
2003-10-30 13:59 gezelter |
641 |
+ |
|
642 |
+ |
* libmdtools/: SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, |
643 |
+ |
do_Forces.F90, neighborLists.F90, notifyCutoffs.F90: bug fixes for |
644 |
+ |
rList problems |
645 |
+ |
|
646 |
+ |
2003-10-30 09:11 gezelter |
647 |
+ |
|
648 |
+ |
* libmdtools/neighborLists.F90: Fixed bug that size(q0) was being |
649 |
+ |
queried before q0 was allocated. |
650 |
+ |
|
651 |
+ |
2003-10-29 15:41 mmeineke |
652 |
+ |
|
653 |
+ |
* libmdtools/: ForceFields.cpp, Integrator.cpp, Integrator.hpp, |
654 |
+ |
SimInfo.cpp, SimSetup.cpp, calc_dipole_dipole.F90, |
655 |
+ |
calc_sticky_pair.F90, do_Forces.F90: fixed a stdlib.h include error |
656 |
+ |
in bass.l |
657 |
+ |
|
658 |
+ |
fixed a little bug in the first time step, regarding the setting of |
659 |
+ |
ecr and est in fortran |
660 |
+ |
|
661 |
+ |
2003-10-29 15:40 mmeineke |
662 |
+ |
|
663 |
+ |
* libBASS/BASSlex.l: fixed a stdlib.h include error |
664 |
+ |
|
665 |
+ |
2003-10-29 12:55 mmeineke |
666 |
+ |
|
667 |
+ |
* libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp, |
668 |
+ |
SimInfo.hpp, SimSetup.cpp, do_Forces.F90: som efixes to the way |
669 |
+ |
rcut is setup, as well as additional debugging comments. |
670 |
+ |
|
671 |
+ |
2003-10-29 09:28 gezelter |
672 |
+ |
|
673 |
+ |
* configure, ac-tools/configure.in, libBASS/Makefile.in, |
674 |
+ |
libmdtools/Makefile.in, src/Makefile.in: C++ compatibility for |
675 |
+ |
templates |
676 |
+ |
|
677 |
+ |
2003-10-28 22:16 gezelter |
678 |
+ |
|
679 |
+ |
* src/Makefile.in: Refixed broken makefile |
680 |
+ |
|
681 |
+ |
2003-10-28 22:06 gezelter |
682 |
+ |
|
683 |
+ |
* configure, ac-tools/aclocal.m4, src/Makefile.in: compatibility |
684 |
+ |
fixes |
685 |
+ |
|
686 |
+ |
2003-10-28 19:19 tim |
687 |
+ |
|
688 |
+ |
* ChangeLog, libmdtools/AbstractClasses.hpp, |
689 |
+ |
libmdtools/DumpWriter.cpp, libmdtools/GenericData.hpp, |
690 |
+ |
libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp, |
691 |
+ |
libmdtools/Integrator.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, |
692 |
+ |
libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, |
693 |
+ |
libmdtools/ReadWrite.hpp, samples/argon/argon.bass, |
694 |
+ |
samples/water/ssd.bass: add chi and eta to the comment line of dump |
695 |
+ |
file. |
696 |
+ |
|
697 |
+ |
2003-10-28 17:25 mmeineke |
698 |
+ |
|
699 |
+ |
* libmdtools/: ForceFields.hpp, SimInfo.hpp, |
700 |
+ |
fortranWrapDefines.hpp, fortranWrappers.cpp, fortranWrappers.hpp, |
701 |
+ |
mpiComponentPlan.h, mpiSimulation.hpp: did a complete overhaul of |
702 |
+ |
how c calls fortran. All function pointers and fortran calls are |
703 |
+ |
rigidly typecast now. |
704 |
+ |
|
705 |
+ |
2003-10-28 15:42 gezelter |
706 |
+ |
|
707 |
+ |
* staticProps/Makefile.in, utils/sysbuilder/Makefile.in: |
708 |
+ |
Portability fixes |
709 |
+ |
|
710 |
+ |
2003-10-28 15:09 gezelter |
711 |
+ |
|
712 |
+ |
* libmdtools/calc_LJ_FF.F90, libmdtools/do_Forces.F90, |
713 |
+ |
libmdtools/fForceField.h, libmdtools/mpiSimulation_module.F90, |
714 |
+ |
src/Makefile.in: Compatibility fixes |
715 |
+ |
|
716 |
+ |
2003-10-28 12:08 mmeineke |
717 |
+ |
|
718 |
+ |
* libmdtools/: AbstractClasses.hpp, Integrator.hpp, Makefile.in: |
719 |
+ |
started work on template removal |
720 |
+ |
|
721 |
+ |
2003-10-28 12:04 gezelter |
722 |
+ |
|
723 |
+ |
* libmdtools/: fortranWrappers.cpp, fortranWrappers.hpp: started |
724 |
+ |
trying to understand extern "C" stuff for pointers |
725 |
+ |
|
726 |
+ |
2003-10-28 11:20 gezelter |
727 |
+ |
|
728 |
+ |
* libmdtools/: InitializeFromFile.cpp, ReadWrite.hpp, |
729 |
+ |
ZConsWriter.cpp, ZConstraint.cpp: fixes for compatibility |
730 |
+ |
|
731 |
+ |
2003-10-28 11:03 gezelter |
732 |
+ |
|
733 |
+ |
* libmdtools/: Atom.hpp, BendExtensions.cpp, DUFF.cpp, |
734 |
+ |
DipoleTestFF.cpp, DirectionalAtom.cpp, DumpReader.cpp, |
735 |
+ |
DumpWriter.cpp, EAM_FF.cpp, Exclude.cpp, ForceFields.cpp, |
736 |
+ |
ForceFields.hpp, InitializeFromFile.cpp, Integrator.cpp, LJFF.cpp, |
737 |
+ |
Makefile.in, Molecule.cpp, NPT.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp, |
738 |
+ |
ReadWrite.hpp, SimInfo.cpp, SimSetup.cpp, SimState.cpp, |
739 |
+ |
StatWriter.cpp, Thermo.cpp, TraPPE_ExFF.cpp, ZConstraint.cpp, |
740 |
+ |
calc_LJ_FF.F90, do_Forces.F90, fortranWrappers.cpp, |
741 |
+ |
mpiSimulation.cpp, randomSPRNG.cpp: replace c++ header stuff with |
742 |
+ |
more portable c header stuff Also, mod file fixes and portability |
743 |
+ |
changes Some fortran changes will need to be reversed. |
744 |
+ |
|
745 |
+ |
2003-10-28 11:03 gezelter |
746 |
+ |
|
747 |
+ |
* libBASS/: AtomStamp.cpp, BASS_interface.cpp, Component.cpp, |
748 |
+ |
Globals.cpp, Globals.hpp, LinkedCommand.hpp, MakeStamps.hpp, |
749 |
+ |
Makefile.in, MoleculeStamp.cpp: replace c++ header stuff with more |
750 |
+ |
portable c header stuff Also, mod file fixes and portability |
751 |
+ |
changes |
752 |
+ |
|
753 |
+ |
2003-10-28 11:02 gezelter |
754 |
+ |
|
755 |
+ |
* configure, ac-tools/aclocal.m4: mod file fixes and portability |
756 |
+ |
stuff |
757 |
+ |
|
758 |
+ |
2003-10-27 18:00 gezelter |
759 |
+ |
|
760 |
+ |
* Makefile.in, configure, ac-tools/aclocal.m4, |
761 |
+ |
ac-tools/configure.in, ac-tools/fortran90.m4, |
762 |
+ |
libmdtools/Makefile.in: Stuff for MOD support in other compilers |
763 |
+ |
|
764 |
+ |
2003-10-27 17:08 mmeineke |
765 |
+ |
|
766 |
+ |
* utils/sysbuilder/: Make.dep, Makefile.in, MoLocator.cpp, |
767 |
+ |
MoLocator.hpp, QuickBass.cpp, QuickBass.hpp, latticeBilayer.cpp: |
768 |
+ |
added routines for the sysbuilder to work with simSetup |
769 |
+ |
|
770 |
+ |
remved the QuickBass routines, and had all parsing go through |
771 |
+ |
SimSetup. LatticeBilayer is in complete working order now. |
772 |
+ |
|
773 |
+ |
2003-10-27 17:07 mmeineke |
774 |
+ |
|
775 |
+ |
* libmdtools/: SimInfo.hpp, SimSetup.cpp, SimSetup.hpp: added |
776 |
+ |
routines for the sysbuilder to work with simSetup |
777 |
+ |
|
778 |
+ |
2003-10-27 11:20 gezelter |
779 |
+ |
|
780 |
+ |
* configure, ac-tools/configure.in, samples/water/ssd.bass, |
781 |
+ |
utils/sysbuilder/sysBuild.cpp: fixes for configure, sysBuild |
782 |
+ |
|
783 |
+ |
2003-10-24 17:17 mmeineke |
784 |
+ |
|
785 |
+ |
* utils/sysbuilder/: Make.dep, Makefile.in, MoLocator.cpp, |
786 |
+ |
MoLocator.hpp, QuickBass.cpp, QuickBass.hpp, bilayerSys.cpp, |
787 |
+ |
latticeBilayer.cpp, latticeBuilder.cpp, sysBuild.cpp: put |
788 |
+ |
QuickBass, MoLocator, and latticeBuilder into a Builder Library |
789 |
+ |
overhauled latticeBilayer into its own program. Removed sysBuild |
790 |
+ |
from the Makefile |
791 |
+ |
|
792 |
+ |
2003-10-24 12:36 gezelter |
793 |
+ |
|
794 |
+ |
* utils/sysbuilder/: bilayerSys.cpp, latticeBuilder.cpp, |
795 |
+ |
latticeBuilder.hpp, sysBuild.cpp, sysBuild.hpp: work on bilayer |
796 |
+ |
builder |
797 |
+ |
|
798 |
+ |
2003-10-24 12:35 gezelter |
799 |
+ |
|
800 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in: fixed a |
801 |
+ |
merge problem |
802 |
+ |
|
803 |
+ |
2003-10-23 14:57 mmeineke |
804 |
+ |
|
805 |
+ |
* samples/metals/Makefile.in: added eam ForceField files to the |
806 |
+ |
init |
807 |
+ |
|
808 |
+ |
fixed an eam mpi parmeter setup bug |
809 |
+ |
|
810 |
+ |
added the init file to the makefile |
811 |
+ |
|
812 |
+ |
2003-10-23 14:57 mmeineke |
813 |
+ |
|
814 |
+ |
* libmdtools/: EAM_FF.cpp, SimSetup.cpp: added eam ForceField files |
815 |
+ |
to the init |
816 |
+ |
|
817 |
+ |
fixed an eam mpi parmeter setup bug |
818 |
+ |
|
819 |
+ |
2003-10-23 14:57 mmeineke |
820 |
+ |
|
821 |
+ |
* forceFields/Makefile.in: added eam ForceField files to the init |
822 |
+ |
|
823 |
+ |
2003-10-22 16:17 mmeineke |
824 |
+ |
|
825 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.hpp, Makefile.in, |
826 |
+ |
NPTxym.cpp, NPTxyz.cpp, NPTzm.cpp, SimSetup.cpp: added a new NPT |
827 |
+ |
integrator, NPTxyz. It scales the x, y, and z direction sepeartely. |
828 |
+ |
no box skew allowed. |
829 |
+ |
|
830 |
+ |
2003-10-21 14:33 mmeineke |
831 |
+ |
|
832 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, |
833 |
+ |
libmdtools/SimSetup.cpp, staticProps/GofRtheta.cpp, |
834 |
+ |
staticProps/PairCorrType.hpp: added useInitTime to the BASS syntax. |
835 |
+ |
* useInitTime = false: sets the origin time to 0.0 regardless |
836 |
+ |
of the time stamp in the .init file * default=> useInitTime = |
837 |
+ |
true; |
838 |
+ |
|
839 |
+ |
2003-10-17 16:19 mmeineke |
840 |
+ |
|
841 |
+ |
* staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, GofR.cpp, |
842 |
+ |
Makefile.in, PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
843 |
+ |
staticProps.cpp, obj/placeholder: added the staticProps directory |
844 |
+ |
to the build list for both configure and configure.in |
845 |
+ |
|
846 |
+ |
fixed a number of bugs in the staticProps code. gofr is now |
847 |
+ |
working. |
848 |
+ |
|
849 |
+ |
2003-10-17 16:18 mmeineke |
850 |
+ |
|
851 |
+ |
* ac-tools/configure.in: added the staticProps directory to the |
852 |
+ |
build list for both configure and configure.in |
853 |
+ |
|
854 |
+ |
2003-10-17 16:17 mmeineke |
855 |
+ |
|
856 |
+ |
* configure: added the staticProps directory to the build list |
857 |
+ |
|
858 |
+ |
2003-10-16 14:16 mmeineke |
859 |
+ |
|
860 |
+ |
* libmdtools/: DumpReader.cpp, DumpWriter.cpp, Exclude.cpp, |
861 |
+ |
Integrator.cpp, Makefile.in, ReadWrite.hpp: Changed DumpReader to |
862 |
+ |
use linked lists instead of a vector. |
863 |
+ |
|
864 |
+ |
Fixed the makefile to build DumpReader.cpp |
865 |
+ |
|
866 |
+ |
Removed a comment output in Exclude.cpp |
867 |
+ |
|
868 |
+ |
Modified DumpWriter and Integrator to write an eor file every time |
869 |
+ |
a frame is written. This lets the .eor file represent the last |
870 |
+ |
written frame of a simulation. |
871 |
+ |
|
872 |
+ |
2003-10-10 12:10 mmeineke |
873 |
+ |
|
874 |
+ |
* staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, |
875 |
+ |
CorrWrap.hpp, GofR.cpp, Makefile.in, PairCorrList.cpp, |
876 |
+ |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
877 |
+ |
staticProps.cpp: removed the props directory, and moved everything |
878 |
+ |
over to staticProps |
879 |
+ |
|
880 |
+ |
2003-10-09 17:09 mmeineke |
881 |
+ |
|
882 |
+ |
* libmdtools/Atom.hpp: Contiuned work on staticProps. should be in |
883 |
+ |
a position where it will compile and run first runs. |
884 |
+ |
|
885 |
+ |
2003-10-04 13:46 chuckv |
886 |
+ |
|
887 |
+ |
* libmdtools/calc_eam.F90, libmdtools/do_Forces.F90, |
888 |
+ |
samples/metals/Au.bass: Fixed bug in calc_eam. |
889 |
+ |
|
890 |
+ |
2003-10-04 13:08 chuckv |
891 |
+ |
|
892 |
+ |
* samples/metals/init_au.in: added Au init file for eam. |
893 |
+ |
|
894 |
+ |
2003-10-03 17:11 mmeineke |
895 |
+ |
|
896 |
+ |
* libmdtools/: StatWriter.cpp, Thermo.cpp, Thermo.hpp: removed |
897 |
+ |
entahlpy from the statwriter and thermo. |
898 |
+ |
|
899 |
+ |
2003-10-03 17:02 mmeineke |
900 |
+ |
|
901 |
+ |
* libmdtools/SimInfo.hpp: changed the formating ogf the error |
902 |
+ |
statements in simError |
903 |
+ |
|
904 |
+ |
added a function to get the maxCutoff |
905 |
+ |
|
906 |
+ |
2003-10-03 17:01 mmeineke |
907 |
+ |
|
908 |
+ |
* libBASS/simError.c: changed the formating ogf the error |
909 |
+ |
statements in simError |
910 |
+ |
|
911 |
+ |
2003-09-30 11:00 mmeineke |
912 |
+ |
|
913 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in: changed |
914 |
+ |
f90Flags so they are no longer overwritten by the compiler. |
915 |
+ |
|
916 |
+ |
2003-09-29 17:06 mmeineke |
917 |
+ |
|
918 |
+ |
* libmdtools/fortranWrappers.cpp: added mpif90 mod check back same |
919 |
+ |
for conifig.in |
920 |
+ |
|
921 |
+ |
fixed wrappers to extern "C" |
922 |
+ |
|
923 |
+ |
2003-09-29 17:06 mmeineke |
924 |
+ |
|
925 |
+ |
* ac-tools/configure.in: added mpif90 mod check back same for |
926 |
+ |
conifig.in |
927 |
+ |
|
928 |
+ |
2003-09-29 17:05 mmeineke |
929 |
+ |
|
930 |
+ |
* configure: added mpif90 mod check back |
931 |
+ |
|
932 |
+ |
2003-09-29 16:16 mmeineke |
933 |
+ |
|
934 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
935 |
+ |
libBASS/BendStamp.cpp, libBASS/BondStamp.cpp, |
936 |
+ |
libBASS/LinkedAssign.cpp, libBASS/LinkedCommand.cpp, |
937 |
+ |
libBASS/MakeStamps.cpp, libBASS/TorsionStamp.cpp, |
938 |
+ |
libBASS/ZconStamp.cpp, libBASS/simError.c, |
939 |
+ |
libmdtools/Integrator.hpp, libmdtools/SimInfo.cpp, |
940 |
+ |
libmdtools/SimInfo.hpp, libmdtools/calc_LJ_FF.F90, |
941 |
+ |
libmdtools/fortranWrappers.cpp: fixed a lot of warnings and errors |
942 |
+ |
found with SUN's SUNWspro.s1s7 |
943 |
+ |
|
944 |
+ |
2003-09-29 12:38 mmeineke |
945 |
+ |
|
946 |
+ |
* libmdtools/GenericData.hpp: light change in syntax. no |
947 |
+ |
signifigant change. |
948 |
+ |
|
949 |
+ |
2003-09-25 16:17 mmeineke |
950 |
+ |
|
951 |
+ |
* libmdtools/: DirectionalAtom.cpp, Integrator.hpp: fixed some |
952 |
+ |
additional remarks from icc -w3 (extra verbose output) |
953 |
+ |
|
954 |
+ |
2003-09-25 14:27 mmeineke |
955 |
+ |
|
956 |
+ |
* libBASS/parse_tree.c, libmdtools/Atom.cpp, libmdtools/DUFF.cpp, |
957 |
+ |
libmdtools/DirectionalAtom.cpp, libmdtools/DumpWriter.cpp, |
958 |
+ |
libmdtools/EAM_FF.cpp, libmdtools/ForceFields.cpp, |
959 |
+ |
libmdtools/GenericData.cpp, libmdtools/InitializeFromFile.cpp, |
960 |
+ |
libmdtools/Integrator.cpp, libmdtools/LJFF.cpp, |
961 |
+ |
libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTzm.cpp, |
962 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
963 |
+ |
libmdtools/SimSetup.cpp, libmdtools/Thermo.cpp, |
964 |
+ |
libmdtools/ZConsWriter.cpp, libmdtools/ZConstraint.cpp, |
965 |
+ |
libmdtools/mpiSimulation.cpp, src/oopse.cpp: cleaned things with |
966 |
+ |
gcc -Wall and g++ -Wall |
967 |
+ |
|
968 |
+ |
2003-09-25 13:54 gezelter |
969 |
+ |
|
970 |
+ |
* configure, ac-tools/configure.in: fixed a bug in configure |
971 |
+ |
|
972 |
+ |
2003-09-25 11:42 gezelter |
973 |
+ |
|
974 |
+ |
* Makefile.in, configure, ac-tools/aclocal.m4, |
975 |
+ |
ac-tools/configure.in, libBASS/Makefile.in, libmdtools/Makefile.in, |
976 |
+ |
src/Makefile.in, utils/Makefile.in, utils/sysbuilder/Makefile.in: |
977 |
+ |
fixes for configure |
978 |
+ |
|
979 |
+ |
2003-09-24 14:34 mmeineke |
980 |
+ |
|
981 |
+ |
* libmdtools/Integrator.cpp: moved readyCheck in the integrator so |
982 |
+ |
that it is called before the first Statistics are written. |
983 |
+ |
|
984 |
+ |
2003-09-23 15:36 gezelter |
985 |
+ |
|
986 |
+ |
* src/Make.dep, utils/Make.dep, utils/sysbuilder/Make.dep: Added a |
987 |
+ |
bunch of Make.dep files to CVS |
988 |
+ |
|
989 |
+ |
2003-09-23 15:34 mmeineke |
990 |
+ |
|
991 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTf.cpp, |
992 |
+ |
SimSetup.cpp: Removed NPTfm from Integrator.hpp. |
993 |
+ |
|
994 |
+ |
Some small syntax cleaning in NPTfm and SimSetup |
995 |
+ |
|
996 |
+ |
2003-09-22 18:07 tim |
997 |
+ |
|
998 |
+ |
* libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp, |
999 |
+ |
SimInfo.hpp: fix bug in calculating maxCutoff |
1000 |
+ |
|
1001 |
+ |
2003-09-22 16:23 mmeineke |
1002 |
+ |
|
1003 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.hpp, Make.dep, |
1004 |
+ |
Makefile.in, NPT.cpp, NPTf.cpp, NPTfm.cpp, NPTim.cpp, SimSetup.cpp: |
1005 |
+ |
Converted NPTf to work with the NPT base class. |
1006 |
+ |
|
1007 |
+ |
Removed NPTfm and NPTim from cvs |
1008 |
+ |
|
1009 |
+ |
2003-09-19 15:00 mmeineke |
1010 |
+ |
|
1011 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.cpp, Integrator.hpp, |
1012 |
+ |
NPT.cpp, NPTf.cpp, NPTi.cpp, NVT.cpp, SimSetup.cpp: added NPT base |
1013 |
+ |
class. NPTi is up to date. NPTf is not. |
1014 |
+ |
|
1015 |
+ |
2003-09-19 11:03 mmeineke |
1016 |
+ |
|
1017 |
+ |
* utils/Makefile.in, src/Makefile.in: removed mpi++ from the |
1018 |
+ |
makefile |
1019 |
+ |
|
1020 |
+ |
2003-09-19 11:01 gezelter |
1021 |
+ |
|
1022 |
+ |
* samples/water/ssd.bass: goofing off to test NPTf and NPTi |
1023 |
+ |
|
1024 |
+ |
2003-09-19 11:01 gezelter |
1025 |
+ |
|
1026 |
+ |
* libmdtools/: NPTf.cpp, NPTi.cpp: fixed bugs in NPTf, found |
1027 |
+ |
(nearly) conserved quantities for both NPTi and NPTf |
1028 |
+ |
|
1029 |
+ |
2003-09-19 10:20 mmeineke |
1030 |
+ |
|
1031 |
+ |
* utils/Makefile.in: fixed a typo in the makefile. |
1032 |
+ |
|
1033 |
+ |
2003-09-19 09:55 gezelter |
1034 |
+ |
|
1035 |
+ |
* libmdtools/NPTi.cpp, libmdtools/SimInfo.cpp, |
1036 |
+ |
samples/water/ssd.bass: [no log message] |
1037 |
+ |
|
1038 |
+ |
2003-09-19 09:22 tim |
1039 |
+ |
|
1040 |
+ |
* libmdtools/: NPTi.cpp, NVT.cpp: [no log message] |
1041 |
+ |
|
1042 |
+ |
2003-09-17 09:22 mmeineke |
1043 |
+ |
|
1044 |
+ |
* libmdtools/: Integrator.cpp, NPTi.cpp, NVT.cpp: fixed NPTi to now |
1045 |
+ |
work with constraints. |
1046 |
+ |
|
1047 |
+ |
2003-09-16 15:02 tim |
1048 |
+ |
|
1049 |
+ |
* libmdtools/: Integrator.hpp, NPTf.cpp, NPTfm.cpp, NPTi.cpp, |
1050 |
+ |
SimInfo.cpp, SimInfo.hpp: fixed ecr grow in SimInfo |
1051 |
+ |
|
1052 |
+ |
fixed conserved quantity in NPT (Still some small bug) |
1053 |
+ |
|
1054 |
+ |
NPTi appears very stable. |
1055 |
+ |
|
1056 |
+ |
2003-09-15 11:52 tim |
1057 |
+ |
|
1058 |
+ |
* libmdtools/AbstractClasses.hpp, libmdtools/Integrator.cpp, |
1059 |
+ |
libmdtools/Integrator.hpp, libmdtools/NPTf.cpp, |
1060 |
+ |
libmdtools/NPTfm.cpp, libmdtools/NPTi.cpp, libmdtools/NPTim.cpp, |
1061 |
+ |
libmdtools/NVT.cpp, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
1062 |
+ |
libmdtools/StatWriter.cpp, libmdtools/Thermo.cpp, |
1063 |
+ |
libmdtools/Thermo.hpp, libmdtools/ZConstraint.cpp, |
1064 |
+ |
utils/sysbuilder/bilayerSys.cpp: add conserved quantity to |
1065 |
+ |
statWriter fix bug of vector wrapping at NPTi |
1066 |
+ |
|
1067 |
+ |
2003-09-12 11:20 gezelter |
1068 |
+ |
|
1069 |
+ |
* libmdtools/: Make.dep, Makefile.in: Added integrators to |
1070 |
+ |
Makefile.in |
1071 |
+ |
|
1072 |
+ |
2003-09-12 11:20 gezelter |
1073 |
+ |
|
1074 |
+ |
* ChangeLog: Entered changes for configure into ChangeLog |
1075 |
+ |
|
1076 |
+ |
2003-09-09 15:35 mmeineke |
1077 |
+ |
|
1078 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTxym.cpp, |
1079 |
+ |
NPTzm.cpp, Thermo.cpp, Thermo.hpp: updated the ChangeLog |
1080 |
+ |
|
1081 |
+ |
added two new NPT integrators, they still need work. |
1082 |
+ |
|
1083 |
+ |
2003-09-09 15:34 mmeineke |
1084 |
+ |
|
1085 |
+ |
* ChangeLog: updated the ChangeLog |
1086 |
+ |
|
1087 |
+ |
2003-09-05 17:45 gezelter |
1088 |
+ |
|
1089 |
+ |
* libmdtools/Make.dep: dependency on config.h |
1090 |
+ |
|
1091 |
+ |
2003-09-05 17:36 gezelter |
1092 |
+ |
|
1093 |
+ |
* configure, ac-tools/aclocal.m4: fixed sprng problem |
1094 |
+ |
|
1095 |
+ |
2003-09-05 16:29 gezelter |
1096 |
+ |
|
1097 |
+ |
* samples/metals/Makefile.in: New Makefile for metals sample |
1098 |
+ |
|
1099 |
+ |
2003-09-05 16:27 gezelter |
1100 |
+ |
|
1101 |
+ |
* Makefile, Makefile.in, ac-tools/aclocal.m4, |
1102 |
+ |
ac-tools/configure.in, ac-tools/fortran90.m4, forceFields/Makefile, |
1103 |
+ |
forceFields/Makefile.in, libBASS/Globals.cpp, libBASS/Globals.hpp, |
1104 |
+ |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, |
1105 |
+ |
libBASS/Makefile.in, libmdtools/Integrator.hpp, |
1106 |
+ |
libmdtools/Linux_ifc_machdep.F90, libmdtools/Make.dep, |
1107 |
+ |
libmdtools/Makefile, libmdtools/Makefile.in, |
1108 |
+ |
libmdtools/calc_eam.F90, libmdtools/config.h.in, |
1109 |
+ |
libmdtools/definitions_module.F90, libmdtools/fInfo.c, |
1110 |
+ |
libmdtools/fortranWrappers.cpp, |
1111 |
+ |
libmdtools/mpiSimulation_module.F90, libmdtools/neighborLists.F90, |
1112 |
+ |
libmdtools/simulation_module.F90, samples/Makefile, |
1113 |
+ |
samples/Makefile.in, samples/alkane/Makefile, |
1114 |
+ |
samples/alkane/Makefile.in, samples/argon/Makefile, |
1115 |
+ |
samples/argon/Makefile.in, samples/argon/argon.bass, |
1116 |
+ |
samples/beadLipid/Makefile, samples/beadLipid/Makefile.in, |
1117 |
+ |
samples/lipid/Makefile, samples/lipid/Makefile.in, |
1118 |
+ |
samples/water/Makefile, samples/water/Makefile.in, src/Makefile, |
1119 |
+ |
src/Makefile.in, utils/Makefile, utils/Makefile.in, |
1120 |
+ |
utils/sysbuilder/Makefile, utils/sysbuilder/Makefile.in: Changes to |
1121 |
+ |
autoconf / configure method of configuring OOPSE |
1122 |
+ |
|
1123 |
+ |
2003-09-04 16:48 mmeineke |
1124 |
+ |
|
1125 |
+ |
* libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
1126 |
+ |
libmdtools/Makefile, libmdtools/NPTf.cpp, libmdtools/NPTfm.cpp, |
1127 |
+ |
libmdtools/NPTi.cpp, libmdtools/NPTim.cpp, libmdtools/NVT.cpp, |
1128 |
+ |
libmdtools/SimInfo.hpp, libmdtools/SimSetup.cpp, src/Makefile: |
1129 |
+ |
added resetTime to the Global namespace. |
1130 |
+ |
|
1131 |
+ |
added ability to reset the integrators in the NVT and NPT family. |
1132 |
+ |
|
1133 |
+ |
2003-09-04 16:48 mmeineke |
1134 |
+ |
|
1135 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: added resetTime to the Global |
1136 |
+ |
namespace. |
1137 |
+ |
|
1138 |
+ |
2003-09-02 09:30 tim |
1139 |
+ |
|
1140 |
+ |
* libmdtools/: Integrator.hpp, Makefile, SimSetup.cpp, |
1141 |
+ |
ZConsWriter.cpp, ZConstraint.cpp: fix a bug at MPI version of |
1142 |
+ |
PolicyByMass |
1143 |
+ |
|
1144 |
+ |
2003-08-28 16:09 tim |
1145 |
+ |
|
1146 |
+ |
* ChangeLog, libmdtools/GenericData.cpp, |
1147 |
+ |
libmdtools/GenericData.hpp, libmdtools/SimSetup.cpp, |
1148 |
+ |
libmdtools/ZConstraint.cpp: Added: check uniqueness of molIndex |
1149 |
+ |
|
1150 |
+ |
2003-08-27 14:23 tim |
1151 |
+ |
|
1152 |
+ |
* libmdtools/: Integrator.cpp, SimSetup.cpp, ZConstraint.cpp: fix |
1153 |
+ |
bug of MPI_Allreduce in ZConstraint, the MPITYPE is set to |
1154 |
+ |
MPI_DOUBLE, however, the corret type is MPI_INT. Therefore, when we |
1155 |
+ |
turn on the optimization flag, it causes a seg fault |
1156 |
+ |
|
1157 |
+ |
2003-08-27 11:25 gezelter |
1158 |
+ |
|
1159 |
+ |
* libmdtools/: calc_dipole_dipole.F90, calc_eam.F90, calc_gb.F90, |
1160 |
+ |
calc_reaction_field.F90, calc_sticky_pair.F90: More fixes for |
1161 |
+ |
stress tensor parallel bug. |
1162 |
+ |
|
1163 |
+ |
2003-08-27 11:16 tim |
1164 |
+ |
|
1165 |
+ |
* ChangeLog, libmdtools/DUFF.cpp, |
1166 |
+ |
libmdtools/calc_dipole_dipole.F90, libmdtools/calc_sticky_pair.F90: |
1167 |
+ |
fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90 |
1168 |
+ |
molMembershipList use global index instead of local index |
1169 |
+ |
|
1170 |
|
2003-08-26 15:37 tim |
1171 |
|
|
1172 |
|
* libmdtools/: Integrator.cpp, ZConstraint.cpp, do_Forces.F90, |
1417 |
|
libmdtools/do_Forces.F90, libmdtools/neighborLists.F90, |
1418 |
|
samples/metals/Au.bass: EAM works...... Neighbor list also |
1419 |
|
works..... |
251 |
– |
|
252 |
– |
2003-08-08 13:32 mmeineke |
253 |
– |
|
254 |
– |
* props/: frameCount.c, frameCount.h, props.cpp, staticProps.cpp: |
255 |
– |
moved frameCount's functionality into DumpReader. also split props |
256 |
– |
into staticProps and dynamicProps. (currently only have |
257 |
– |
staticProps) |
1420 |
|
|
1421 |
|
2003-08-08 12:48 mmeineke |
1422 |
|
|
1474 |
|
2003-07-29 11:32 mmeineke |
1475 |
|
|
1476 |
|
* libmdtools/DumpReader.cpp, libmdtools/ReadWrite.hpp, |
1477 |
< |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
1478 |
< |
props/frameCount.c, props/frameCount.h, props/props.cpp, |
317 |
< |
src/Makefile: working on the props code |
1477 |
> |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/Makefile: |
1478 |
> |
working on the props code |
1479 |
|
|
1480 |
|
2003-07-29 11:32 mmeineke |
1481 |
|
|
2602 |
|
|
2603 |
|
2003-03-25 09:29 mmeineke |
2604 |
|
|
2605 |
< |
* libBASS/obj/dummy, libmdtools/MPIobj/dummy, libmdtools/obj/dummy, |
2605 |
> |
* libBASS/obj/dummy, libmdtools/obj/dummy, libmdtools/MPIobj/dummy, |
2606 |
|
src/MPIobj/dummy, src/obj/dummy: [no log message] |
2607 |
|
|
2608 |
|
2003-03-25 09:29 mmeineke |
2756 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
2757 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
2758 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
2759 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
2760 |
< |
Tree |
2759 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
2760 |
> |
revision |
2761 |
|
|
2762 |
|
2003-03-21 12:42 mmeineke |
2763 |
|
|
2814 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
2815 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
2816 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
2817 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
2818 |
< |
revision |
2817 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
2818 |
> |
Tree |
2819 |
|
|