1 |
+ |
2004-02-02 15:29 tim |
2 |
+ |
|
3 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Minimizer1D.cpp, |
4 |
+ |
Minimizer1D.hpp, MinimizerBase.hpp, MinimizerParameterSet.hpp: |
5 |
+ |
Adding GoldenSection and Brent LineSearch Method |
6 |
+ |
|
7 |
+ |
2004-01-30 16:47 tim |
8 |
+ |
|
9 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, DumpWriter.cpp, |
10 |
+ |
MinimizerBase.hpp, MinimizerParameterSet.hpp, NLModel.hpp, |
11 |
+ |
NLModel0.cpp, NLModel1.cpp: using class Minimizer1D derived from |
12 |
+ |
MinimizerBase instead of a functor to do line seach |
13 |
+ |
|
14 |
+ |
2004-01-30 10:00 chrisfen |
15 |
+ |
|
16 |
+ |
* forceFields/Makefile.in, libmdtools/Atom.cpp, |
17 |
+ |
libmdtools/Atom.hpp, libmdtools/ForceFields.hpp, |
18 |
+ |
libmdtools/Integrator.cpp, libmdtools/Makefile.in, |
19 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
20 |
+ |
libmdtools/WATER.cpp, libmdtools/calc_LJ_FF.F90, |
21 |
+ |
libmdtools/calc_reaction_field.F90, libmdtools/do_Forces.F90, |
22 |
+ |
libmdtools/fortranWrapDefines.hpp: Substantial changes. OOPSE now |
23 |
+ |
has a working WATER.cpp forcefield and parser. This involved |
24 |
+ |
changes to WATER.cpp and ForceFields amoung other files. One |
25 |
+ |
important note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. |
26 |
+ |
This will be removed on the next commit... |
27 |
+ |
|
28 |
+ |
2004-01-29 18:00 gezelter |
29 |
+ |
|
30 |
+ |
* libBASS/BASS_interface.cpp, libBASS/BASS_interface.h, |
31 |
+ |
libBASS/BASS_parse.c, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
32 |
+ |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, |
33 |
+ |
libBASS/Makefile.in, libBASS/RigidBodyStamp.cpp, |
34 |
+ |
libBASS/RigidBodyStamp.hpp, libBASS/interface.c, |
35 |
+ |
libBASS/make_nodes.c, libBASS/make_nodes.h, libBASS/mpiBASS.c, |
36 |
+ |
libBASS/mpiBASS.h, libBASS/node_list.h, libBASS/parse_interface.h, |
37 |
+ |
libBASS/parse_tree.c, libmdtools/Make.dep, samples/water/water.mdl: |
38 |
+ |
member list fixes for rigid bodies |
39 |
+ |
|
40 |
+ |
2004-01-29 16:44 tim |
41 |
+ |
|
42 |
+ |
* libmdtools/MinimizerParameterSet.hpp: Adding |
43 |
+ |
MinimizerParameterSet class. |
44 |
+ |
|
45 |
+ |
2004-01-28 17:44 tim |
46 |
+ |
|
47 |
+ |
* libmdtools/: NLModel.hpp, NLModel0.cpp, NLModel1.cpp: Revision of |
48 |
+ |
NLModel0 and NLModel1 |
49 |
+ |
|
50 |
+ |
2004-01-28 15:40 tim |
51 |
+ |
|
52 |
+ |
* libmdtools/: Constraint.hpp, NLModel.hpp, NLOPModel.hpp: revision |
53 |
+ |
of NLModel |
54 |
+ |
|
55 |
+ |
2004-01-27 15:34 gezelter |
56 |
+ |
|
57 |
+ |
* samples/water/: ssd.bass, water.mdl: Added point-charge models to |
58 |
+ |
water.mdl file, updated ssd.bass to use new SSD name |
59 |
+ |
|
60 |
+ |
2004-01-27 15:34 gezelter |
61 |
+ |
|
62 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
63 |
+ |
MemberStamp.cpp, MemberStamp.hpp, node_list.h: Fix to new RigidBody |
64 |
+ |
stuff |
65 |
+ |
|
66 |
+ |
2004-01-27 14:39 gezelter |
67 |
+ |
|
68 |
+ |
* samples/water/ssd.bass: Longer run time to test SSD water in MPI |
69 |
+ |
|
70 |
+ |
2004-01-27 14:39 gezelter |
71 |
+ |
|
72 |
+ |
* samples/metals/Au.bass: Longer run time to test gold in MPI |
73 |
+ |
|
74 |
+ |
2004-01-27 14:38 gezelter |
75 |
+ |
|
76 |
+ |
* samples/argon/argon.bass: Longer run time to test argon |
77 |
+ |
|
78 |
+ |
2004-01-27 14:38 gezelter |
79 |
+ |
|
80 |
+ |
* libmdtools/: Make.dep, WATER.cpp, mpiSimulation.cpp: More BASS |
81 |
+ |
changes to do new rigidBody scheme a copy of WATER.cpp from this |
82 |
+ |
morning |
83 |
+ |
|
84 |
+ |
2004-01-27 14:37 gezelter |
85 |
+ |
|
86 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
87 |
+ |
BASSyacc.y, MakeStamps.cpp, MakeStamps.hpp, Makefile.in, |
88 |
+ |
MemberStamp.cpp, MemberStamp.hpp, MoleculeStamp.cpp, |
89 |
+ |
MoleculeStamp.hpp, RigidBodyStamp.cpp, RigidBodyStamp.hpp, |
90 |
+ |
interface.c, make_nodes.c, make_nodes.h, mpiBASS.c, mpiBASS.h, |
91 |
+ |
node_list.h, parse_interface.h, parse_tree.c: More BASS changes to |
92 |
+ |
do new rigidBody scheme |
93 |
+ |
|
94 |
+ |
2004-01-27 14:15 tim |
95 |
+ |
|
96 |
+ |
* libmdtools/: AbstractClasses.hpp, ConjugateMinimizer.hpp, |
97 |
+ |
Constraint.cpp, Constraint.hpp, Functor.hpp, Integrator.hpp, |
98 |
+ |
MinimizerBase.hpp, NLOPConstraint.hpp, NLOPModel.hpp: revision of |
99 |
+ |
constraint for Nonlinear Optimization Model |
100 |
+ |
|
101 |
+ |
2004-01-26 17:01 gezelter |
102 |
+ |
|
103 |
+ |
* utils/sysbuilder/MoLocator.cpp: Changes to BASS reader to use |
104 |
+ |
Euler angles for orientation instead of unit vectors required |
105 |
+ |
changes in MoLocator |
106 |
+ |
|
107 |
+ |
2004-01-26 16:53 gezelter |
108 |
+ |
|
109 |
+ |
* samples/: alkane/alkanes.mdl, beadLipid/beadLipid.mdl, |
110 |
+ |
beadLipid/water.mdl, lipid/lipid.mdl, lipid/water.mdl, |
111 |
+ |
water/water.mdl: Changed orientation lines from unit vectors to |
112 |
+ |
euler angles |
113 |
+ |
|
114 |
+ |
2004-01-26 16:52 gezelter |
115 |
+ |
|
116 |
+ |
* libmdtools/SimSetup.cpp: Convert Eulers in degrees into radians |
117 |
+ |
|
118 |
+ |
2004-01-26 16:45 gezelter |
119 |
+ |
|
120 |
+ |
* libmdtools/SimSetup.cpp: Changed default orientation in BASS to |
121 |
+ |
use Euler angles in the following order: phi, theta, psi Removed |
122 |
+ |
the ability to set orientation using a unit vector |
123 |
+ |
|
124 |
+ |
2004-01-26 16:26 gezelter |
125 |
+ |
|
126 |
+ |
* libBASS/: AtomStamp.cpp, AtomStamp.hpp, RigidBodyStamp.cpp, |
127 |
+ |
RigidBodyStamp.hpp: Changed default orientation in BASS to use |
128 |
+ |
Euler angles in the following order: phi, theta, psi Removed the |
129 |
+ |
ability to set orientation using a unit vector |
130 |
+ |
|
131 |
+ |
2004-01-26 13:52 gezelter |
132 |
+ |
|
133 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
134 |
+ |
MoleculeStamp.cpp: Fix broken atom assignment for rigid bodies |
135 |
+ |
|
136 |
+ |
2004-01-22 12:34 chrisfen |
137 |
+ |
|
138 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, ForceFields.hpp, LJFF.cpp, |
139 |
+ |
TraPPE_ExFF.cpp, WATER.cpp, mpiForceField.c, mpiForceField.h: |
140 |
+ |
Corrected spelling in several directories, and stated WATER.cpp |
141 |
+ |
|
142 |
+ |
2004-01-21 17:16 tim |
143 |
+ |
|
144 |
+ |
* libmdtools/: MinimizerBase.hpp, NLOPConstraint.hpp, |
145 |
+ |
NLOPModel.hpp: constraint class in energy minimization |
146 |
+ |
|
147 |
+ |
2004-01-20 15:34 tim |
148 |
+ |
|
149 |
+ |
* libmdtools/MinimizerBase.hpp: Adding energy minimization |
150 |
+ |
|
151 |
+ |
2004-01-20 15:32 tim |
152 |
+ |
|
153 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Integrator.hpp, |
154 |
+ |
NLOPConstraint.hpp, NLOPModel.hpp: Energy Minimizer |
155 |
+ |
|
156 |
+ |
2004-01-19 16:17 gezelter |
157 |
+ |
|
158 |
+ |
* libmdtools/: SimInfo.cpp, SimSetup.cpp: Made some error messages |
159 |
+ |
more user-friendly |
160 |
+ |
|
161 |
+ |
2004-01-19 13:51 chrisfen |
162 |
+ |
|
163 |
+ |
* forceFields/DUFF.frc: Updated the default water to SSD/E |
164 |
+ |
|
165 |
+ |
2004-01-19 13:36 tim |
166 |
+ |
|
167 |
+ |
* libmdtools/: Functor.hpp, SimSetup.cpp: Adding warning if sample |
168 |
+ |
time, status time, thermal time and reset time are not divisible by |
169 |
+ |
dt |
170 |
+ |
|
171 |
+ |
2004-01-19 11:10 gezelter |
172 |
+ |
|
173 |
+ |
* third-party/Makefile.in: Added a bunch of dummy targets so make |
174 |
+ |
won't complain |
175 |
+ |
|
176 |
+ |
2004-01-19 11:10 gezelter |
177 |
+ |
|
178 |
+ |
* samples/lipid/5x5.bass: Fixed old bass file |
179 |
+ |
|
180 |
+ |
2004-01-19 11:09 gezelter |
181 |
+ |
|
182 |
+ |
* libmdtools/mpiSimulation.cpp: BASS changes to add RigidBodies |
183 |
+ |
required a change in how the MoleculeStamps are used by divideLabor |
184 |
+ |
in mpiSimulation.cpp |
185 |
+ |
|
186 |
+ |
2004-01-19 11:08 gezelter |
187 |
+ |
|
188 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
189 |
+ |
BASSyacc.y, Globals.cpp, Globals.hpp, MakeStamps.cpp, |
190 |
+ |
MakeStamps.hpp, Makefile.in, MoleculeStamp.cpp, MoleculeStamp.hpp, |
191 |
+ |
RigidBodyStamp.cpp, RigidBodyStamp.hpp, interface.c, make_nodes.c, |
192 |
+ |
make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h, |
193 |
+ |
parse_tree.c: BASS changes to add RigidBodies and LJrcut |
194 |
+ |
|
195 |
+ |
2004-01-16 16:55 tim |
196 |
+ |
|
197 |
+ |
* libmdtools/: DumpWriter.cpp, EAM_FF.cpp: fix a bug in creating |
198 |
+ |
eor file |
199 |
+ |
|
200 |
+ |
2004-01-16 16:51 mmeineke |
201 |
+ |
|
202 |
+ |
* libmdtools/DumpWriter.cpp: fixed a bug where only MPI jobs could |
203 |
+ |
write eor files |
204 |
+ |
|
205 |
+ |
2004-01-16 10:01 mmeineke |
206 |
+ |
|
207 |
+ |
* libmdtools/DUFF.cpp: fixed an struct mismatch error in the mpi |
208 |
+ |
initialization of the AtomStruct |
209 |
+ |
|
210 |
+ |
2004-01-15 16:57 chuckv |
211 |
+ |
|
212 |
+ |
* configure, libmdtools/DumpWriter.cpp: Fixes for Dumps |
213 |
+ |
|
214 |
+ |
2004-01-15 10:51 gezelter |
215 |
+ |
|
216 |
+ |
* ac-tools/aclocal.m4: Changes for altivec |
217 |
+ |
|
218 |
+ |
2004-01-15 09:22 gezelter |
219 |
+ |
|
220 |
+ |
* libmdtools/DumpWriter.cpp: Documented the Spud Toss |
221 |
+ |
|
222 |
+ |
2004-01-14 23:33 gezelter |
223 |
+ |
|
224 |
+ |
* libmdtools/do_Forces.F90: changes for charge charge interactions |
225 |
+ |
|
226 |
+ |
2004-01-14 20:14 gezelter |
227 |
+ |
|
228 |
+ |
* libmdtools/: calc_charge_charge.F90, calc_dipole_dipole.F90, |
229 |
+ |
notifyCutoffs.F90: More work for adding charges |
230 |
+ |
|
231 |
+ |
2004-01-14 17:41 gezelter |
232 |
+ |
|
233 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
234 |
+ |
src/Makefile.in: autoconf fixes |
235 |
+ |
|
236 |
+ |
2004-01-14 11:28 mmeineke |
237 |
+ |
|
238 |
+ |
* utils/sysbuilder/latticeBilayer.cpp: fixed a periodic box bug |
239 |
+ |
|
240 |
+ |
2004-01-14 10:48 gezelter |
241 |
+ |
|
242 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
243 |
+ |
src/Makefile.in, third-party/Makefile.in: autoconf compatibility |
244 |
+ |
changes for icc8 |
245 |
+ |
|
246 |
+ |
2004-01-13 18:01 gezelter |
247 |
+ |
|
248 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, LJFF.cpp, SimInfo.cpp, |
249 |
+ |
SimInfo.hpp, TraPPE_ExFF.cpp, atype_module.F90, do_Forces.F90, |
250 |
+ |
fSimulation.h, fortranWrapDefines.hpp, simulation_module.F90: |
251 |
+ |
Changes for adding direct charge-charge interactions (with |
252 |
+ |
switching function) |
253 |
+ |
|
254 |
+ |
2004-01-13 17:34 gezelter |
255 |
+ |
|
256 |
+ |
* libmdtools/: Make.dep, Makefile.in, calc_charge_charge.F90, |
257 |
+ |
oopseMPI_module.F90: Some changes for new MPI organization and |
258 |
+ |
direct charge-charge interactions |
259 |
+ |
|
260 |
+ |
2004-01-13 17:11 tim |
261 |
+ |
|
262 |
+ |
* Functor.hpp, libmdtools/Functor.hpp: [no log message] |
263 |
+ |
|
264 |
+ |
2004-01-13 16:22 tim |
265 |
+ |
|
266 |
+ |
* Functor.hpp, samples/water/ssd.bass: Energy Minimization method |
267 |
+ |
|
268 |
+ |
2004-01-13 15:35 tim |
269 |
+ |
|
270 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: open and close the |
271 |
+ |
eor file whenever it is used instead of rewinding it |
272 |
+ |
|
273 |
+ |
2004-01-13 15:04 tim |
274 |
+ |
|
275 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: change the interface |
276 |
+ |
of writeFrame |
277 |
+ |
|
278 |
+ |
2004-01-13 10:46 tim |
279 |
+ |
|
280 |
+ |
* libmdtools/: DumpWriter.cpp, Integrator.cpp, ReadWrite.hpp: |
281 |
+ |
Merge the code of writeFinal and writeDump; |
282 |
+ |
Adding sortingIndex into DumpWriter; |
283 |
+ |
Fix a bug of writing last frame twice in integrator |
284 |
+ |
|
285 |
+ |
2004-01-12 17:54 tim |
286 |
+ |
|
287 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, samples/water/ssd.bass: fix |
288 |
+ |
a bug in copying string |
289 |
+ |
|
290 |
+ |
2004-01-12 15:37 tim |
291 |
+ |
|
292 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, samples/argon/argon.bass, |
293 |
+ |
samples/water/ssd.bass: Dumpwriter only write out the atoms on |
294 |
+ |
master nodes |
295 |
+ |
|
296 |
+ |
2004-01-10 04:46 tim |
297 |
+ |
|
298 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp: tagub is not a bug. Just |
299 |
+ |
roll it back fix a bug of copying string to a pointer Still have |
300 |
+ |
Seg fault, it looks like a random MPI seg fault in totalview |
301 |
+ |
|
302 |
+ |
2004-01-09 21:15 tim |
303 |
+ |
|
304 |
+ |
* libmdtools/DumpWriter.cpp: Fix a bug of declaration of tagub |
305 |
+ |
|
306 |
+ |
2004-01-09 15:29 gezelter |
307 |
+ |
|
308 |
+ |
* libmdtools/DumpWriter.cpp: New DumpWriter (Attempt #4) |
309 |
+ |
|
310 |
+ |
2004-01-08 17:25 chuckv |
311 |
+ |
|
312 |
+ |
* libmdtools/DumpWriter.cpp: A work in progress... |
313 |
+ |
|
314 |
+ |
2004-01-08 13:59 gezelter |
315 |
+ |
|
316 |
+ |
* libmdtools/DumpWriter.cpp: null terminate some strings just in |
317 |
+ |
case |
318 |
+ |
|
319 |
+ |
2004-01-08 13:13 mmeineke |
320 |
+ |
|
321 |
+ |
* libmdtools/InitializeFromFile.cpp: refixed the NVT readin XS |
322 |
+ |
state bug. |
323 |
+ |
|
324 |
+ |
2004-01-08 13:05 gezelter |
325 |
+ |
|
326 |
+ |
* libmdtools/DumpWriter.cpp: added strncpy to DumpWriter |
327 |
+ |
|
328 |
+ |
2004-01-08 12:57 mmeineke |
329 |
+ |
|
330 |
+ |
* libmdtools/InitializeFromFile.cpp: fixed the restart from NVT |
331 |
+ |
exstended state bug |
332 |
+ |
|
333 |
+ |
2004-01-08 12:40 gezelter |
334 |
+ |
|
335 |
+ |
* libmdtools/DumpWriter.cpp: First Stab at fixing DumpWriter |
336 |
+ |
|
337 |
+ |
2004-01-08 10:44 mmeineke |
338 |
+ |
|
339 |
+ |
* libmdtools/InitializeFromFile.cpp: added support for the ignore |
340 |
+ |
XS state info flag |
341 |
+ |
|
342 |
+ |
2004-01-07 14:26 tim |
343 |
+ |
|
344 |
+ |
* libmdtools/DumpWriter.cpp, libmdtools/InitializeFromFile.cpp, |
345 |
+ |
samples/argon/argon.bass, samples/water/ssd.bass: Fixed a bug of |
346 |
+ |
sending message from master node to itself in DumpWriter.cpp and |
347 |
+ |
InitializeFromFile.cpp |
348 |
+ |
|
349 |
+ |
2004-01-06 14:49 chuckv |
350 |
+ |
|
351 |
+ |
* libmdtools/: calc_dipole_dipole.F90, calc_reaction_field.F90: |
352 |
+ |
performance fixes in the dipole dipole and reaction field code |
353 |
+ |
|
354 |
+ |
2004-01-06 13:54 chuckv |
355 |
+ |
|
356 |
+ |
* libmdtools/: calc_LJ_FF.F90, do_Forces.F90: Making do_Forces a |
357 |
+ |
little more sane |
358 |
+ |
|
359 |
+ |
2004-01-05 17:49 chuckv |
360 |
+ |
|
361 |
+ |
* libmdtools/: calc_LJ_FF.F90, calc_dipole_dipole.F90, |
362 |
+ |
calc_eam.F90, calc_gb.F90, calc_reaction_field.F90, |
363 |
+ |
calc_sticky_pair.F90, do_Forces.F90: Attempting to increase |
364 |
+ |
performance by reducing spurious function calls |
365 |
+ |
|
366 |
+ |
2004-01-05 17:18 chuckv |
367 |
+ |
|
368 |
+ |
* libmdtools/do_Forces.F90: mangling forces even further |
369 |
+ |
|
370 |
+ |
2004-01-05 17:18 chuckv |
371 |
+ |
|
372 |
+ |
* configure, ac-tools/configure.in: mpich mucking |
373 |
+ |
|
374 |
+ |
2004-01-05 17:12 chuckv |
375 |
+ |
|
376 |
+ |
* libmdtools/do_Forces.F90: mangled do_forces... |
377 |
+ |
|
378 |
+ |
2004-01-05 16:00 chuckv |
379 |
+ |
|
380 |
+ |
* ChangeLog, ac-tools/configure.in, libmdtools/atype_module.F90, |
381 |
+ |
libmdtools/do_Forces.F90: Added bitmask to do_forces property |
382 |
+ |
lookup |
383 |
+ |
|
384 |
+ |
2003-12-29 14:56 chuckv |
385 |
+ |
|
386 |
+ |
* samples/metals/Au.bass, third-party/mt19937ar.c: Added |
387 |
+ |
third-party directory for code not written by us. Also added |
388 |
+ |
Mersenne Twister random number generator code. This will eventually |
389 |
+ |
replace sprng as the random number generator used by OOPSE. |
390 |
+ |
|
391 |
+ |
2003-12-22 16:26 chuckv |
392 |
+ |
|
393 |
+ |
* libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp, |
394 |
+ |
libmdtools/mdProfile.cpp, libmdtools/timing.F90, src/oopse.cpp: |
395 |
+ |
Fixes to profile code. |
396 |
+ |
|
397 |
+ |
2003-12-19 15:36 mmeineke |
398 |
+ |
|
399 |
+ |
* libmdtools/: Makefile.in, do_Forces.F90, mdProfile.cpp, |
400 |
+ |
timing.F90, timing.f90: More profiling fixes. |
401 |
+ |
|
402 |
+ |
2003-12-19 15:19 chuckv |
403 |
+ |
|
404 |
+ |
* libmdtools/timing.f90: Another change for MPI in timing. |
405 |
+ |
|
406 |
+ |
2003-12-19 15:17 chuckv |
407 |
+ |
|
408 |
+ |
* libmdtools/timing.f90: Small update to timing in MPI |
409 |
+ |
|
410 |
+ |
2003-12-19 13:53 mmeineke |
411 |
+ |
|
412 |
+ |
* libmdtools/mdProfile.cpp, src/oopse.cpp, src/oose.cpp: the |
413 |
+ |
profiling commands work now. Will start adding PROFILE ifdefs into |
414 |
+ |
the code |
415 |
+ |
|
416 |
+ |
2003-12-19 12:25 mmeineke |
417 |
+ |
|
418 |
+ |
* libmdtools/: Makefile.in, do_Forces.F90, mdProfile.cpp: added |
419 |
+ |
some profiling routines |
420 |
+ |
|
421 |
+ |
2003-12-19 10:12 mmeineke |
422 |
+ |
|
423 |
+ |
* utils/sysbuilder/randomBilayer.cpp: working on adding GofRtheta |
424 |
+ |
and GofRomega |
425 |
+ |
|
426 |
+ |
additional work on randomBilayer |
427 |
+ |
|
428 |
+ |
2003-12-19 10:12 mmeineke |
429 |
+ |
|
430 |
+ |
* staticProps/: AllCorr.cpp, GofRomega.cpp, GofRtheta.cpp, |
431 |
+ |
PairCorrList.hpp, staticProps.cpp: working on adding GofRtheta and |
432 |
+ |
GofRomega |
433 |
+ |
|
434 |
+ |
2003-12-18 16:47 mmeineke |
435 |
+ |
|
436 |
+ |
* libmdtools/: Makefile.in, mdProfile.cpp, mdProfile.hpp: added |
437 |
+ |
some profile functionality |
438 |
+ |
|
439 |
+ |
2003-12-18 15:46 chuckv |
440 |
+ |
|
441 |
+ |
* libmdtools/: do_Forces.F90, mpiSimulation_module.F90, timing.f90: |
442 |
+ |
Added functions for simple profiling in fortran. |
443 |
+ |
|
444 |
+ |
2003-12-17 15:13 chuckv |
445 |
+ |
|
446 |
+ |
* libmdtools/calc_eam.F90, libmdtools/mpiSimulation_module.F90, |
447 |
+ |
samples/metals/init_au.in: Fixed bug in parallel EAM. rho_row and |
448 |
+ |
rho_col were scattered into the same array. Unfortunately, MPI |
449 |
+ |
zeros the array between scatters so half of the sum was being lost. |
450 |
+ |
Fixed by added a temp array for column scatter, then sum loop over |
451 |
+ |
nlocal. |
452 |
+ |
|
453 |
+ |
2003-12-16 15:49 mmeineke |
454 |
+ |
|
455 |
+ |
* staticProps/: GofRomega.cpp, GofRtheta.cpp, Makefile.in, |
456 |
+ |
PairCorrType.cpp, PairCorrType.hpp: finished gofRtheta and added |
457 |
+ |
gofRomega. both need to be debugged and tested. |
458 |
+ |
|
459 |
+ |
2003-12-12 10:42 gezelter |
460 |
+ |
|
461 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
462 |
+ |
libmdtools/Atom.hpp, libmdtools/DirectionalAtom.cpp: Changes for |
463 |
+ |
gradients (to do minimizations) |
464 |
+ |
|
465 |
+ |
2003-12-12 10:33 mmeineke |
466 |
+ |
|
467 |
+ |
* utils/sysbuilder/randomBilayer.hpp: removed the randombilayer |
468 |
+ |
header |
469 |
+ |
|
470 |
+ |
2003-12-10 11:52 mmeineke |
471 |
+ |
|
472 |
+ |
* utils/sysbuilder/: Makefile.in, bilayerSys.cpp, bilayerSys.hpp, |
473 |
+ |
randomBilayer.cpp, randomBilayer.hpp: edited the makefile to add |
474 |
+ |
randomBilayer to the build. Also move the random bilayer builder |
475 |
+ |
from bilayerSys to randomBilayer |
476 |
+ |
|
477 |
+ |
2003-11-25 10:44 mmeineke |
478 |
+ |
|
479 |
+ |
* forceFields/: DUFF.frc, backup.DUFF.frc: backed up the old |
480 |
+ |
DUFF.frc to backup.DUFF.frc alte4red masses and epsilons of TB2 and |
481 |
+ |
TB3 in DUFF.frc |
482 |
+ |
|
483 |
+ |
2003-11-21 15:09 mmeineke |
484 |
+ |
|
485 |
+ |
* libmdtools/InitializeFromFile.cpp, libmdtools/SimInfo.cpp, |
486 |
+ |
utils/sysbuilder/latticeBilayer.cpp: added a more verbose error |
487 |
+ |
message in SimInfo. Added a more informative error message in |
488 |
+ |
InitializeFromFile |
489 |
+ |
|
490 |
+ |
2003-11-21 15:07 mmeineke |
491 |
+ |
|
492 |
+ |
* staticProps/: GofRtheta.cpp, PairCorrType.hpp: begun work on add |
493 |
+ |
ing in the GofR,CosTheta |
494 |
+ |
|
495 |
+ |
2003-11-21 14:31 chrisfen |
496 |
+ |
|
497 |
+ |
* libmdtools/: SimInfo.cpp, do_Forces.F90, neighborLists.F90: Fixed |
498 |
+ |
a bug in SimInfo ordering of radii |
499 |
+ |
|
500 |
+ |
2003-11-11 12:20 mmeineke |
501 |
+ |
|
502 |
+ |
* libmdtools/SimInfo.cpp: added a routine to SimInfo.cpp to inline |
503 |
+ |
a min function. |
504 |
+ |
|
505 |
+ |
2003-11-10 16:50 mmeineke |
506 |
+ |
|
507 |
+ |
* libmdtools/: EAM_FF.cpp, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp: |
508 |
+ |
reordered the rcut/ecr/boxSize initialization |
509 |
+ |
|
510 |
+ |
removed the rcut/ecr shrink and grow algorithm. the simulation will |
511 |
+ |
now exit when it runs into rcut or ecr. |
512 |
+ |
|
513 |
+ |
2003-11-07 16:46 chuckv |
514 |
+ |
|
515 |
+ |
* libmdtools/: Makefile.in, mpiSimulation_module.F90, |
516 |
+ |
oopseMPI_module.F90: Added support for compiling fortran without |
517 |
+ |
use of mpich modules. We use mpif.h instead.: |
518 |
+ |
|
519 |
+ |
2003-11-07 12:09 mmeineke |
520 |
+ |
|
521 |
+ |
* libmdtools/: Integrator.hpp, NPT.cpp, NPTf.cpp, NPTi.cpp, |
522 |
+ |
NPTxyz.cpp: moved the velocity scale matrix calculation outside of |
523 |
+ |
the atom loop in the NPT family of integrators. |
524 |
+ |
|
525 |
+ |
2003-11-06 17:01 mmeineke |
526 |
+ |
|
527 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, libmdtools/Make.dep, |
528 |
+ |
libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, |
529 |
+ |
libmdtools/NVT.cpp, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
530 |
+ |
libmdtools/SimSetup.cpp, utils/sysbuilder/Make.dep, |
531 |
+ |
utils/sysbuilder/latticeBilayer.cpp: added the following parameters |
532 |
+ |
to BASS: * useInitialExtendedSystemState * orthoBoxTolerance |
533 |
+ |
* useIntiTime => useInitialTime |
534 |
+ |
|
535 |
+ |
2003-11-06 14:24 mmeineke |
536 |
+ |
|
537 |
+ |
* libBASS/: BASS_parse.c, BASSlex.l, BASSyacc.y, interface.c, |
538 |
+ |
make_nodes.c, make_nodes.h, parse_interface.h, parse_tree.c, |
539 |
+ |
parse_tree.h: fixed the includes in the Make.dep |
540 |
+ |
|
541 |
+ |
2003-11-06 14:11 mmeineke |
542 |
+ |
|
543 |
+ |
* libmdtools/: Makefile.in, NPTf.cpp, NPTi.cpp, NPTxyz.cpp, |
544 |
+ |
NVT.cpp, SimInfo.cpp, Thermo.cpp: did a merge by hand from the |
545 |
+ |
new-templateless branch to the main trunk. |
546 |
+ |
|
547 |
+ |
bug Fixes include: * fixed the switching function from ortho to |
548 |
+ |
non-ortho box. !!!!! THis was responsible for all of the |
549 |
+ |
sudden deaths we saw. * some formating in the string when we |
550 |
+ |
write out the extended system state. * added NPT.cpp to the |
551 |
+ |
makefile.in |
552 |
+ |
|
553 |
+ |
2003-11-06 13:20 mmeineke |
554 |
+ |
|
555 |
+ |
* libmdtools/: Integrator.cpp, Makefile.in, NPT.cpp, NPTf.cpp, |
556 |
+ |
SimInfo.cpp, Thermo.cpp, do_Forces.F90: fixed the "Sudden Death" |
557 |
+ |
bug. The box was not switching between orthorhombic and |
558 |
+ |
non-orthorhombic wrapping correctly. we added a fabs() to |
559 |
+ |
the check.which should fix it. |
560 |
+ |
|
561 |
+ |
2003-11-05 14:16 mmeineke |
562 |
+ |
|
563 |
+ |
* libmdtools/AbstractClasses.hpp, libmdtools/DumpReader.cpp, |
564 |
+ |
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
565 |
+ |
libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp, |
566 |
+ |
libmdtools/Integrator.hpp, libmdtools/Make.dep, libmdtools/NPT.cpp, |
567 |
+ |
libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, |
568 |
+ |
libmdtools/NVT.cpp, libmdtools/SimInfo.hpp, |
569 |
+ |
libmdtools/SimSetup.cpp, samples/water/ssd.bass, src/Make.dep, |
570 |
+ |
utils/sysbuilder/Make.dep, utils/sysbuilder/latticeBilayer.cpp: |
571 |
+ |
some work on trying to find the compression bug |
572 |
+ |
|
573 |
+ |
2003-11-03 17:07 mmeineke |
574 |
+ |
|
575 |
+ |
* libmdtools/: DumpReader.cpp, GenericData.cpp, GenericData.hpp, |
576 |
+ |
InitializeFromFile.cpp, Integrator.hpp, Make.dep, NPT.cpp, |
577 |
+ |
NPTf.cpp, NPTi.cpp, NPTxyz.cpp, NVT.cpp, SimInfo.cpp, SimInfo.hpp, |
578 |
+ |
SimSetup.cpp, SimSetup.hpp: begun work on removing templates and |
579 |
+ |
most of standard template library from OOPSE. |
580 |
+ |
|
581 |
+ |
2003-10-31 16:06 mmeineke |
582 |
+ |
|
583 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.cpp, Integrator.hpp, |
584 |
+ |
Makefile.in, NPT.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp, NVT.cpp, |
585 |
+ |
SimSetup.cpp: started work on template removal. |
586 |
+ |
|
587 |
+ |
2003-10-31 13:28 mmeineke |
588 |
+ |
|
589 |
+ |
* libmdtools/: DumpReader.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp: |
590 |
+ |
added template stuff to the Maikefile template |
591 |
+ |
|
592 |
+ |
little changes to some printf format statements |
593 |
+ |
|
594 |
+ |
2003-10-31 13:28 mmeineke |
595 |
+ |
|
596 |
+ |
* libBASS/Makefile.in: added template stuff to the Maikefile |
597 |
+ |
template |
598 |
+ |
|
599 |
+ |
2003-10-30 13:59 gezelter |
600 |
+ |
|
601 |
+ |
* libmdtools/: SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, |
602 |
+ |
do_Forces.F90, neighborLists.F90, notifyCutoffs.F90: bug fixes for |
603 |
+ |
rList problems |
604 |
+ |
|
605 |
+ |
2003-10-30 09:11 gezelter |
606 |
+ |
|
607 |
+ |
* libmdtools/neighborLists.F90: Fixed bug that size(q0) was being |
608 |
+ |
queried before q0 was allocated. |
609 |
+ |
|
610 |
+ |
2003-10-29 15:41 mmeineke |
611 |
+ |
|
612 |
+ |
* libmdtools/: ForceFields.cpp, Integrator.cpp, Integrator.hpp, |
613 |
+ |
SimInfo.cpp, SimSetup.cpp, calc_dipole_dipole.F90, |
614 |
+ |
calc_sticky_pair.F90, do_Forces.F90: fixed a stdlib.h include error |
615 |
+ |
in bass.l |
616 |
+ |
|
617 |
+ |
fixed a little bug in the first time step, regarding the setting of |
618 |
+ |
ecr and est in fortran |
619 |
+ |
|
620 |
+ |
2003-10-29 15:40 mmeineke |
621 |
+ |
|
622 |
+ |
* libBASS/BASSlex.l: fixed a stdlib.h include error |
623 |
+ |
|
624 |
+ |
2003-10-29 12:55 mmeineke |
625 |
+ |
|
626 |
+ |
* libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp, |
627 |
+ |
SimInfo.hpp, SimSetup.cpp, do_Forces.F90: som efixes to the way |
628 |
+ |
rcut is setup, as well as additional debugging comments. |
629 |
+ |
|
630 |
+ |
2003-10-29 09:28 gezelter |
631 |
+ |
|
632 |
+ |
* configure, ac-tools/configure.in, libBASS/Makefile.in, |
633 |
+ |
libmdtools/Makefile.in, src/Makefile.in: C++ compatibility for |
634 |
+ |
templates |
635 |
+ |
|
636 |
+ |
2003-10-28 22:16 gezelter |
637 |
+ |
|
638 |
+ |
* src/Makefile.in: Refixed broken makefile |
639 |
+ |
|
640 |
+ |
2003-10-28 22:06 gezelter |
641 |
+ |
|
642 |
+ |
* configure, ac-tools/aclocal.m4, src/Makefile.in: compatibility |
643 |
+ |
fixes |
644 |
+ |
|
645 |
+ |
2003-10-28 19:19 tim |
646 |
+ |
|
647 |
+ |
* ChangeLog, libmdtools/AbstractClasses.hpp, |
648 |
+ |
libmdtools/DumpWriter.cpp, libmdtools/GenericData.hpp, |
649 |
+ |
libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp, |
650 |
+ |
libmdtools/Integrator.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, |
651 |
+ |
libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, |
652 |
+ |
libmdtools/ReadWrite.hpp, samples/argon/argon.bass, |
653 |
+ |
samples/water/ssd.bass: add chi and eta to the comment line of dump |
654 |
+ |
file. |
655 |
+ |
|
656 |
+ |
2003-10-28 17:25 mmeineke |
657 |
+ |
|
658 |
+ |
* libmdtools/: ForceFields.hpp, SimInfo.hpp, |
659 |
+ |
fortranWrapDefines.hpp, fortranWrappers.cpp, fortranWrappers.hpp, |
660 |
+ |
mpiComponentPlan.h, mpiSimulation.hpp: did a complete overhaul of |
661 |
+ |
how c calls fortran. All function pointers and fortran calls are |
662 |
+ |
rigidly typecast now. |
663 |
+ |
|
664 |
+ |
2003-10-28 15:42 gezelter |
665 |
+ |
|
666 |
+ |
* staticProps/Makefile.in, utils/sysbuilder/Makefile.in: |
667 |
+ |
Portability fixes |
668 |
+ |
|
669 |
+ |
2003-10-28 15:09 gezelter |
670 |
+ |
|
671 |
+ |
* libmdtools/calc_LJ_FF.F90, libmdtools/do_Forces.F90, |
672 |
+ |
libmdtools/fForceField.h, libmdtools/mpiSimulation_module.F90, |
673 |
+ |
src/Makefile.in: Compatibility fixes |
674 |
+ |
|
675 |
+ |
2003-10-28 12:08 mmeineke |
676 |
+ |
|
677 |
+ |
* libmdtools/: AbstractClasses.hpp, Integrator.hpp, Makefile.in: |
678 |
+ |
started work on template removal |
679 |
+ |
|
680 |
+ |
2003-10-28 12:04 gezelter |
681 |
+ |
|
682 |
+ |
* libmdtools/: fortranWrappers.cpp, fortranWrappers.hpp: started |
683 |
+ |
trying to understand extern "C" stuff for pointers |
684 |
+ |
|
685 |
+ |
2003-10-28 11:20 gezelter |
686 |
+ |
|
687 |
+ |
* libmdtools/: InitializeFromFile.cpp, ReadWrite.hpp, |
688 |
+ |
ZConsWriter.cpp, ZConstraint.cpp: fixes for compatibility |
689 |
+ |
|
690 |
+ |
2003-10-28 11:03 gezelter |
691 |
+ |
|
692 |
+ |
* libmdtools/: Atom.hpp, BendExtensions.cpp, DUFF.cpp, |
693 |
+ |
DipoleTestFF.cpp, DirectionalAtom.cpp, DumpReader.cpp, |
694 |
+ |
DumpWriter.cpp, EAM_FF.cpp, Exclude.cpp, ForceFields.cpp, |
695 |
+ |
ForceFields.hpp, InitializeFromFile.cpp, Integrator.cpp, LJFF.cpp, |
696 |
+ |
Makefile.in, Molecule.cpp, NPT.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp, |
697 |
+ |
ReadWrite.hpp, SimInfo.cpp, SimSetup.cpp, SimState.cpp, |
698 |
+ |
StatWriter.cpp, Thermo.cpp, TraPPE_ExFF.cpp, ZConstraint.cpp, |
699 |
+ |
calc_LJ_FF.F90, do_Forces.F90, fortranWrappers.cpp, |
700 |
+ |
mpiSimulation.cpp, randomSPRNG.cpp: replace c++ header stuff with |
701 |
+ |
more portable c header stuff Also, mod file fixes and portability |
702 |
+ |
changes Some fortran changes will need to be reversed. |
703 |
+ |
|
704 |
+ |
2003-10-28 11:03 gezelter |
705 |
+ |
|
706 |
+ |
* libBASS/: AtomStamp.cpp, BASS_interface.cpp, Component.cpp, |
707 |
+ |
Globals.cpp, Globals.hpp, LinkedCommand.hpp, MakeStamps.hpp, |
708 |
+ |
Makefile.in, MoleculeStamp.cpp: replace c++ header stuff with more |
709 |
+ |
portable c header stuff Also, mod file fixes and portability |
710 |
+ |
changes |
711 |
+ |
|
712 |
+ |
2003-10-28 11:02 gezelter |
713 |
+ |
|
714 |
+ |
* configure, ac-tools/aclocal.m4: mod file fixes and portability |
715 |
+ |
stuff |
716 |
+ |
|
717 |
+ |
2003-10-27 18:00 gezelter |
718 |
+ |
|
719 |
+ |
* Makefile.in, configure, ac-tools/aclocal.m4, |
720 |
+ |
ac-tools/configure.in, ac-tools/fortran90.m4, |
721 |
+ |
libmdtools/Makefile.in: Stuff for MOD support in other compilers |
722 |
+ |
|
723 |
+ |
2003-10-27 17:08 mmeineke |
724 |
+ |
|
725 |
+ |
* utils/sysbuilder/: Make.dep, Makefile.in, MoLocator.cpp, |
726 |
+ |
MoLocator.hpp, QuickBass.cpp, QuickBass.hpp, latticeBilayer.cpp: |
727 |
+ |
added routines for the sysbuilder to work with simSetup |
728 |
+ |
|
729 |
+ |
remved the QuickBass routines, and had all parsing go through |
730 |
+ |
SimSetup. LatticeBilayer is in complete working order now. |
731 |
+ |
|
732 |
+ |
2003-10-27 17:07 mmeineke |
733 |
+ |
|
734 |
+ |
* libmdtools/: SimInfo.hpp, SimSetup.cpp, SimSetup.hpp: added |
735 |
+ |
routines for the sysbuilder to work with simSetup |
736 |
+ |
|
737 |
+ |
2003-10-27 11:20 gezelter |
738 |
+ |
|
739 |
+ |
* configure, ac-tools/configure.in, samples/water/ssd.bass, |
740 |
+ |
utils/sysbuilder/sysBuild.cpp: fixes for configure, sysBuild |
741 |
+ |
|
742 |
+ |
2003-10-24 17:17 mmeineke |
743 |
+ |
|
744 |
+ |
* utils/sysbuilder/: Make.dep, Makefile.in, MoLocator.cpp, |
745 |
+ |
MoLocator.hpp, QuickBass.cpp, QuickBass.hpp, bilayerSys.cpp, |
746 |
+ |
latticeBilayer.cpp, latticeBuilder.cpp, sysBuild.cpp: put |
747 |
+ |
QuickBass, MoLocator, and latticeBuilder into a Builder Library |
748 |
+ |
overhauled latticeBilayer into its own program. Removed sysBuild |
749 |
+ |
from the Makefile |
750 |
+ |
|
751 |
+ |
2003-10-24 12:36 gezelter |
752 |
+ |
|
753 |
+ |
* utils/sysbuilder/: bilayerSys.cpp, latticeBuilder.cpp, |
754 |
+ |
latticeBuilder.hpp, sysBuild.cpp, sysBuild.hpp: work on bilayer |
755 |
+ |
builder |
756 |
+ |
|
757 |
+ |
2003-10-24 12:35 gezelter |
758 |
+ |
|
759 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in: fixed a |
760 |
+ |
merge problem |
761 |
+ |
|
762 |
+ |
2003-10-23 14:57 mmeineke |
763 |
+ |
|
764 |
+ |
* samples/metals/Makefile.in: added eam ForceField files to the |
765 |
+ |
init |
766 |
+ |
|
767 |
+ |
fixed an eam mpi parmeter setup bug |
768 |
+ |
|
769 |
+ |
added the init file to the makefile |
770 |
+ |
|
771 |
+ |
2003-10-23 14:57 mmeineke |
772 |
+ |
|
773 |
+ |
* libmdtools/: EAM_FF.cpp, SimSetup.cpp: added eam ForceField files |
774 |
+ |
to the init |
775 |
+ |
|
776 |
+ |
fixed an eam mpi parmeter setup bug |
777 |
+ |
|
778 |
+ |
2003-10-23 14:57 mmeineke |
779 |
+ |
|
780 |
+ |
* forceFields/Makefile.in: added eam ForceField files to the init |
781 |
+ |
|
782 |
+ |
2003-10-22 16:17 mmeineke |
783 |
+ |
|
784 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.hpp, Makefile.in, |
785 |
+ |
NPTxym.cpp, NPTxyz.cpp, NPTzm.cpp, SimSetup.cpp: added a new NPT |
786 |
+ |
integrator, NPTxyz. It scales the x, y, and z direction sepeartely. |
787 |
+ |
no box skew allowed. |
788 |
+ |
|
789 |
+ |
2003-10-21 14:33 mmeineke |
790 |
+ |
|
791 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, |
792 |
+ |
libmdtools/SimSetup.cpp, staticProps/GofRtheta.cpp, |
793 |
+ |
staticProps/PairCorrType.hpp: added useInitTime to the BASS syntax. |
794 |
+ |
* useInitTime = false: sets the origin time to 0.0 regardless |
795 |
+ |
of the time stamp in the .init file * default=> useInitTime = |
796 |
+ |
true; |
797 |
+ |
|
798 |
+ |
2003-10-17 16:19 mmeineke |
799 |
+ |
|
800 |
+ |
* staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, GofR.cpp, |
801 |
+ |
Makefile.in, PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
802 |
+ |
staticProps.cpp, obj/placeholder: added the staticProps directory |
803 |
+ |
to the build list for both configure and configure.in |
804 |
+ |
|
805 |
+ |
fixed a number of bugs in the staticProps code. gofr is now |
806 |
+ |
working. |
807 |
+ |
|
808 |
+ |
2003-10-17 16:18 mmeineke |
809 |
+ |
|
810 |
+ |
* ac-tools/configure.in: added the staticProps directory to the |
811 |
+ |
build list for both configure and configure.in |
812 |
+ |
|
813 |
+ |
2003-10-17 16:17 mmeineke |
814 |
+ |
|
815 |
+ |
* configure: added the staticProps directory to the build list |
816 |
+ |
|
817 |
+ |
2003-10-16 14:16 mmeineke |
818 |
+ |
|
819 |
+ |
* libmdtools/: DumpReader.cpp, DumpWriter.cpp, Exclude.cpp, |
820 |
+ |
Integrator.cpp, Makefile.in, ReadWrite.hpp: Changed DumpReader to |
821 |
+ |
use linked lists instead of a vector. |
822 |
+ |
|
823 |
+ |
Fixed the makefile to build DumpReader.cpp |
824 |
+ |
|
825 |
+ |
Removed a comment output in Exclude.cpp |
826 |
+ |
|
827 |
+ |
Modified DumpWriter and Integrator to write an eor file every time |
828 |
+ |
a frame is written. This lets the .eor file represent the last |
829 |
+ |
written frame of a simulation. |
830 |
+ |
|
831 |
+ |
2003-10-10 12:10 mmeineke |
832 |
+ |
|
833 |
+ |
* staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, |
834 |
+ |
CorrWrap.hpp, GofR.cpp, Makefile.in, PairCorrList.cpp, |
835 |
+ |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
836 |
+ |
staticProps.cpp: removed the props directory, and moved everything |
837 |
+ |
over to staticProps |
838 |
+ |
|
839 |
+ |
2003-10-09 17:09 mmeineke |
840 |
+ |
|
841 |
+ |
* libmdtools/Atom.hpp: Contiuned work on staticProps. should be in |
842 |
+ |
a position where it will compile and run first runs. |
843 |
+ |
|
844 |
+ |
2003-10-04 13:46 chuckv |
845 |
+ |
|
846 |
+ |
* libmdtools/calc_eam.F90, libmdtools/do_Forces.F90, |
847 |
+ |
samples/metals/Au.bass: Fixed bug in calc_eam. |
848 |
+ |
|
849 |
+ |
2003-10-04 13:08 chuckv |
850 |
+ |
|
851 |
+ |
* samples/metals/init_au.in: added Au init file for eam. |
852 |
+ |
|
853 |
+ |
2003-10-03 17:11 mmeineke |
854 |
+ |
|
855 |
+ |
* libmdtools/: StatWriter.cpp, Thermo.cpp, Thermo.hpp: removed |
856 |
+ |
entahlpy from the statwriter and thermo. |
857 |
+ |
|
858 |
+ |
2003-10-03 17:02 mmeineke |
859 |
+ |
|
860 |
+ |
* libmdtools/SimInfo.hpp: changed the formating ogf the error |
861 |
+ |
statements in simError |
862 |
+ |
|
863 |
+ |
added a function to get the maxCutoff |
864 |
+ |
|
865 |
+ |
2003-10-03 17:01 mmeineke |
866 |
+ |
|
867 |
+ |
* libBASS/simError.c: changed the formating ogf the error |
868 |
+ |
statements in simError |
869 |
+ |
|
870 |
+ |
2003-09-30 11:00 mmeineke |
871 |
+ |
|
872 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in: changed |
873 |
+ |
f90Flags so they are no longer overwritten by the compiler. |
874 |
+ |
|
875 |
+ |
2003-09-29 17:06 mmeineke |
876 |
+ |
|
877 |
+ |
* libmdtools/fortranWrappers.cpp: added mpif90 mod check back same |
878 |
+ |
for conifig.in |
879 |
+ |
|
880 |
+ |
fixed wrappers to extern "C" |
881 |
+ |
|
882 |
+ |
2003-09-29 17:06 mmeineke |
883 |
+ |
|
884 |
+ |
* ac-tools/configure.in: added mpif90 mod check back same for |
885 |
+ |
conifig.in |
886 |
+ |
|
887 |
+ |
2003-09-29 17:05 mmeineke |
888 |
+ |
|
889 |
+ |
* configure: added mpif90 mod check back |
890 |
+ |
|
891 |
+ |
2003-09-29 16:16 mmeineke |
892 |
+ |
|
893 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
894 |
+ |
libBASS/BendStamp.cpp, libBASS/BondStamp.cpp, |
895 |
+ |
libBASS/LinkedAssign.cpp, libBASS/LinkedCommand.cpp, |
896 |
+ |
libBASS/MakeStamps.cpp, libBASS/TorsionStamp.cpp, |
897 |
+ |
libBASS/ZconStamp.cpp, libBASS/simError.c, |
898 |
+ |
libmdtools/Integrator.hpp, libmdtools/SimInfo.cpp, |
899 |
+ |
libmdtools/SimInfo.hpp, libmdtools/calc_LJ_FF.F90, |
900 |
+ |
libmdtools/fortranWrappers.cpp: fixed a lot of warnings and errors |
901 |
+ |
found with SUN's SUNWspro.s1s7 |
902 |
+ |
|
903 |
+ |
2003-09-29 12:38 mmeineke |
904 |
+ |
|
905 |
+ |
* libmdtools/GenericData.hpp: light change in syntax. no |
906 |
+ |
signifigant change. |
907 |
+ |
|
908 |
+ |
2003-09-25 16:17 mmeineke |
909 |
+ |
|
910 |
+ |
* libmdtools/: DirectionalAtom.cpp, Integrator.hpp: fixed some |
911 |
+ |
additional remarks from icc -w3 (extra verbose output) |
912 |
+ |
|
913 |
+ |
2003-09-25 14:27 mmeineke |
914 |
+ |
|
915 |
+ |
* libBASS/parse_tree.c, libmdtools/Atom.cpp, libmdtools/DUFF.cpp, |
916 |
+ |
libmdtools/DirectionalAtom.cpp, libmdtools/DumpWriter.cpp, |
917 |
+ |
libmdtools/EAM_FF.cpp, libmdtools/ForceFields.cpp, |
918 |
+ |
libmdtools/GenericData.cpp, libmdtools/InitializeFromFile.cpp, |
919 |
+ |
libmdtools/Integrator.cpp, libmdtools/LJFF.cpp, |
920 |
+ |
libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTzm.cpp, |
921 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
922 |
+ |
libmdtools/SimSetup.cpp, libmdtools/Thermo.cpp, |
923 |
+ |
libmdtools/ZConsWriter.cpp, libmdtools/ZConstraint.cpp, |
924 |
+ |
libmdtools/mpiSimulation.cpp, src/oopse.cpp: cleaned things with |
925 |
+ |
gcc -Wall and g++ -Wall |
926 |
+ |
|
927 |
+ |
2003-09-25 13:54 gezelter |
928 |
+ |
|
929 |
+ |
* configure, ac-tools/configure.in: fixed a bug in configure |
930 |
+ |
|
931 |
+ |
2003-09-25 11:42 gezelter |
932 |
+ |
|
933 |
+ |
* Makefile.in, configure, ac-tools/aclocal.m4, |
934 |
+ |
ac-tools/configure.in, libBASS/Makefile.in, libmdtools/Makefile.in, |
935 |
+ |
src/Makefile.in, utils/Makefile.in, utils/sysbuilder/Makefile.in: |
936 |
+ |
fixes for configure |
937 |
+ |
|
938 |
+ |
2003-09-24 14:34 mmeineke |
939 |
+ |
|
940 |
+ |
* libmdtools/Integrator.cpp: moved readyCheck in the integrator so |
941 |
+ |
that it is called before the first Statistics are written. |
942 |
+ |
|
943 |
+ |
2003-09-23 15:36 gezelter |
944 |
+ |
|
945 |
+ |
* src/Make.dep, utils/Make.dep, utils/sysbuilder/Make.dep: Added a |
946 |
+ |
bunch of Make.dep files to CVS |
947 |
+ |
|
948 |
+ |
2003-09-23 15:34 mmeineke |
949 |
+ |
|
950 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTf.cpp, |
951 |
+ |
SimSetup.cpp: Removed NPTfm from Integrator.hpp. |
952 |
+ |
|
953 |
+ |
Some small syntax cleaning in NPTfm and SimSetup |
954 |
+ |
|
955 |
+ |
2003-09-22 18:07 tim |
956 |
+ |
|
957 |
+ |
* libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp, |
958 |
+ |
SimInfo.hpp: fix bug in calculating maxCutoff |
959 |
+ |
|
960 |
+ |
2003-09-22 16:23 mmeineke |
961 |
+ |
|
962 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.hpp, Make.dep, |
963 |
+ |
Makefile.in, NPT.cpp, NPTf.cpp, NPTfm.cpp, NPTim.cpp, SimSetup.cpp: |
964 |
+ |
Converted NPTf to work with the NPT base class. |
965 |
+ |
|
966 |
+ |
Removed NPTfm and NPTim from cvs |
967 |
+ |
|
968 |
+ |
2003-09-19 15:00 mmeineke |
969 |
+ |
|
970 |
+ |
* libmdtools/: AllIntegrator.hpp, Integrator.cpp, Integrator.hpp, |
971 |
+ |
NPT.cpp, NPTf.cpp, NPTi.cpp, NVT.cpp, SimSetup.cpp: added NPT base |
972 |
+ |
class. NPTi is up to date. NPTf is not. |
973 |
+ |
|
974 |
+ |
2003-09-19 11:03 mmeineke |
975 |
+ |
|
976 |
+ |
* utils/Makefile.in, src/Makefile.in: removed mpi++ from the |
977 |
+ |
makefile |
978 |
+ |
|
979 |
+ |
2003-09-19 11:01 gezelter |
980 |
+ |
|
981 |
+ |
* samples/water/ssd.bass: goofing off to test NPTf and NPTi |
982 |
+ |
|
983 |
+ |
2003-09-19 11:01 gezelter |
984 |
+ |
|
985 |
+ |
* libmdtools/: NPTf.cpp, NPTi.cpp: fixed bugs in NPTf, found |
986 |
+ |
(nearly) conserved quantities for both NPTi and NPTf |
987 |
+ |
|
988 |
+ |
2003-09-19 10:20 mmeineke |
989 |
+ |
|
990 |
+ |
* utils/Makefile.in: fixed a typo in the makefile. |
991 |
+ |
|
992 |
+ |
2003-09-19 09:55 gezelter |
993 |
+ |
|
994 |
+ |
* libmdtools/NPTi.cpp, libmdtools/SimInfo.cpp, |
995 |
+ |
samples/water/ssd.bass: [no log message] |
996 |
+ |
|
997 |
+ |
2003-09-19 09:22 tim |
998 |
+ |
|
999 |
+ |
* libmdtools/: NPTi.cpp, NVT.cpp: [no log message] |
1000 |
+ |
|
1001 |
+ |
2003-09-17 09:22 mmeineke |
1002 |
+ |
|
1003 |
+ |
* libmdtools/: Integrator.cpp, NPTi.cpp, NVT.cpp: fixed NPTi to now |
1004 |
+ |
work with constraints. |
1005 |
+ |
|
1006 |
+ |
2003-09-16 15:02 tim |
1007 |
+ |
|
1008 |
+ |
* libmdtools/: Integrator.hpp, NPTf.cpp, NPTfm.cpp, NPTi.cpp, |
1009 |
+ |
SimInfo.cpp, SimInfo.hpp: fixed ecr grow in SimInfo |
1010 |
+ |
|
1011 |
+ |
fixed conserved quantity in NPT (Still some small bug) |
1012 |
+ |
|
1013 |
+ |
NPTi appears very stable. |
1014 |
+ |
|
1015 |
+ |
2003-09-15 11:52 tim |
1016 |
+ |
|
1017 |
+ |
* libmdtools/AbstractClasses.hpp, libmdtools/Integrator.cpp, |
1018 |
+ |
libmdtools/Integrator.hpp, libmdtools/NPTf.cpp, |
1019 |
+ |
libmdtools/NPTfm.cpp, libmdtools/NPTi.cpp, libmdtools/NPTim.cpp, |
1020 |
+ |
libmdtools/NVT.cpp, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
1021 |
+ |
libmdtools/StatWriter.cpp, libmdtools/Thermo.cpp, |
1022 |
+ |
libmdtools/Thermo.hpp, libmdtools/ZConstraint.cpp, |
1023 |
+ |
utils/sysbuilder/bilayerSys.cpp: add conserved quantity to |
1024 |
+ |
statWriter fix bug of vector wrapping at NPTi |
1025 |
+ |
|
1026 |
+ |
2003-09-12 11:20 gezelter |
1027 |
+ |
|
1028 |
+ |
* libmdtools/: Make.dep, Makefile.in: Added integrators to |
1029 |
+ |
Makefile.in |
1030 |
+ |
|
1031 |
+ |
2003-09-12 11:20 gezelter |
1032 |
+ |
|
1033 |
+ |
* ChangeLog: Entered changes for configure into ChangeLog |
1034 |
+ |
|
1035 |
+ |
2003-09-09 15:35 mmeineke |
1036 |
+ |
|
1037 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTxym.cpp, |
1038 |
+ |
NPTzm.cpp, Thermo.cpp, Thermo.hpp: updated the ChangeLog |
1039 |
+ |
|
1040 |
+ |
added two new NPT integrators, they still need work. |
1041 |
+ |
|
1042 |
+ |
2003-09-09 15:34 mmeineke |
1043 |
+ |
|
1044 |
+ |
* ChangeLog: updated the ChangeLog |
1045 |
+ |
|
1046 |
+ |
2003-09-05 17:45 gezelter |
1047 |
+ |
|
1048 |
+ |
* libmdtools/Make.dep: dependency on config.h |
1049 |
+ |
|
1050 |
+ |
2003-09-05 17:36 gezelter |
1051 |
+ |
|
1052 |
+ |
* configure, ac-tools/aclocal.m4: fixed sprng problem |
1053 |
+ |
|
1054 |
+ |
2003-09-05 16:29 gezelter |
1055 |
+ |
|
1056 |
+ |
* samples/metals/Makefile.in: New Makefile for metals sample |
1057 |
+ |
|
1058 |
+ |
2003-09-05 16:27 gezelter |
1059 |
+ |
|
1060 |
+ |
* Makefile, Makefile.in, ac-tools/aclocal.m4, |
1061 |
+ |
ac-tools/configure.in, ac-tools/fortran90.m4, forceFields/Makefile, |
1062 |
+ |
forceFields/Makefile.in, libBASS/Globals.cpp, libBASS/Globals.hpp, |
1063 |
+ |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, |
1064 |
+ |
libBASS/Makefile.in, libmdtools/Integrator.hpp, |
1065 |
+ |
libmdtools/Linux_ifc_machdep.F90, libmdtools/Make.dep, |
1066 |
+ |
libmdtools/Makefile, libmdtools/Makefile.in, |
1067 |
+ |
libmdtools/calc_eam.F90, libmdtools/config.h.in, |
1068 |
+ |
libmdtools/definitions_module.F90, libmdtools/fInfo.c, |
1069 |
+ |
libmdtools/fortranWrappers.cpp, |
1070 |
+ |
libmdtools/mpiSimulation_module.F90, libmdtools/neighborLists.F90, |
1071 |
+ |
libmdtools/simulation_module.F90, samples/Makefile, |
1072 |
+ |
samples/Makefile.in, samples/alkane/Makefile, |
1073 |
+ |
samples/alkane/Makefile.in, samples/argon/Makefile, |
1074 |
+ |
samples/argon/Makefile.in, samples/argon/argon.bass, |
1075 |
+ |
samples/beadLipid/Makefile, samples/beadLipid/Makefile.in, |
1076 |
+ |
samples/lipid/Makefile, samples/lipid/Makefile.in, |
1077 |
+ |
samples/water/Makefile, samples/water/Makefile.in, src/Makefile, |
1078 |
+ |
src/Makefile.in, utils/Makefile, utils/Makefile.in, |
1079 |
+ |
utils/sysbuilder/Makefile, utils/sysbuilder/Makefile.in: Changes to |
1080 |
+ |
autoconf / configure method of configuring OOPSE |
1081 |
+ |
|
1082 |
+ |
2003-09-04 16:48 mmeineke |
1083 |
+ |
|
1084 |
+ |
* libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
1085 |
+ |
libmdtools/Makefile, libmdtools/NPTf.cpp, libmdtools/NPTfm.cpp, |
1086 |
+ |
libmdtools/NPTi.cpp, libmdtools/NPTim.cpp, libmdtools/NVT.cpp, |
1087 |
+ |
libmdtools/SimInfo.hpp, libmdtools/SimSetup.cpp, src/Makefile: |
1088 |
+ |
added resetTime to the Global namespace. |
1089 |
+ |
|
1090 |
+ |
added ability to reset the integrators in the NVT and NPT family. |
1091 |
+ |
|
1092 |
+ |
2003-09-04 16:48 mmeineke |
1093 |
+ |
|
1094 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: added resetTime to the Global |
1095 |
+ |
namespace. |
1096 |
+ |
|
1097 |
+ |
2003-09-02 09:30 tim |
1098 |
+ |
|
1099 |
+ |
* libmdtools/: Integrator.hpp, Makefile, SimSetup.cpp, |
1100 |
+ |
ZConsWriter.cpp, ZConstraint.cpp: fix a bug at MPI version of |
1101 |
+ |
PolicyByMass |
1102 |
+ |
|
1103 |
+ |
2003-08-28 16:09 tim |
1104 |
+ |
|
1105 |
+ |
* ChangeLog, libmdtools/GenericData.cpp, |
1106 |
+ |
libmdtools/GenericData.hpp, libmdtools/SimSetup.cpp, |
1107 |
+ |
libmdtools/ZConstraint.cpp: Added: check uniqueness of molIndex |
1108 |
+ |
|
1109 |
+ |
2003-08-27 14:23 tim |
1110 |
+ |
|
1111 |
+ |
* libmdtools/: Integrator.cpp, SimSetup.cpp, ZConstraint.cpp: fix |
1112 |
+ |
bug of MPI_Allreduce in ZConstraint, the MPITYPE is set to |
1113 |
+ |
MPI_DOUBLE, however, the corret type is MPI_INT. Therefore, when we |
1114 |
+ |
turn on the optimization flag, it causes a seg fault |
1115 |
+ |
|
1116 |
+ |
2003-08-27 11:25 gezelter |
1117 |
+ |
|
1118 |
+ |
* libmdtools/: calc_dipole_dipole.F90, calc_eam.F90, calc_gb.F90, |
1119 |
+ |
calc_reaction_field.F90, calc_sticky_pair.F90: More fixes for |
1120 |
+ |
stress tensor parallel bug. |
1121 |
+ |
|
1122 |
+ |
2003-08-27 11:16 tim |
1123 |
+ |
|
1124 |
+ |
* ChangeLog, libmdtools/DUFF.cpp, |
1125 |
+ |
libmdtools/calc_dipole_dipole.F90, libmdtools/calc_sticky_pair.F90: |
1126 |
+ |
fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90 |
1127 |
+ |
molMembershipList use global index instead of local index |
1128 |
+ |
|
1129 |
+ |
2003-08-26 15:37 tim |
1130 |
+ |
|
1131 |
+ |
* libmdtools/: Integrator.cpp, ZConstraint.cpp, do_Forces.F90, |
1132 |
+ |
mpiSimulation.cpp: set default force substraction policy to |
1133 |
+ |
PolicyByMass |
1134 |
+ |
|
1135 |
+ |
2003-08-26 15:29 tim |
1136 |
+ |
|
1137 |
+ |
* libmdtools/Integrator.cpp: [no log message] |
1138 |
+ |
|
1139 |
+ |
2003-08-26 15:13 mmeineke |
1140 |
+ |
|
1141 |
+ |
* utils/sysbuilder/bilayerSys.cpp: added define statemewnt to |
1142 |
+ |
Statwriter and Dumpwriter to handle files larger than 2 gb. |
1143 |
+ |
|
1144 |
+ |
commented out some print statements in Zconstraint |
1145 |
+ |
|
1146 |
+ |
hard coding some system init into bilayer.sys |
1147 |
+ |
|
1148 |
+ |
2003-08-26 15:12 mmeineke |
1149 |
+ |
|
1150 |
+ |
* libmdtools/: DumpWriter.cpp, StatWriter.cpp, ZConstraint.cpp: |
1151 |
+ |
added define statemewnt to Statwriter and Dumpwriter to handle |
1152 |
+ |
files larger than 2 gb. |
1153 |
+ |
|
1154 |
+ |
commented out some print statements in Zconstraint |
1155 |
+ |
|
1156 |
+ |
2003-08-26 15:02 tim |
1157 |
+ |
|
1158 |
+ |
* libmdtools/SimSetup.cpp: Use make_sprng_seed() to generate seed |
1159 |
+ |
and check the seed which is specified by user at least contains 9 |
1160 |
+ |
digits |
1161 |
+ |
|
1162 |
+ |
2003-08-26 13:32 mmeineke |
1163 |
+ |
|
1164 |
+ |
* libmdtools/DUFF.cpp: changed the Makefiel a litle. |
1165 |
+ |
|
1166 |
+ |
Fixed a bug in MPI_DUFF. The atom block type was not being properly |
1167 |
+ |
constucted in MPI. (The MPI struct had 6 doubles declared versus |
1168 |
+ |
the actual 11) |
1169 |
+ |
|
1170 |
+ |
2003-08-26 13:30 mmeineke |
1171 |
+ |
|
1172 |
+ |
* Makefile: changed the Makefiel a litle. |
1173 |
+ |
|
1174 |
+ |
2003-08-25 17:17 gezelter |
1175 |
+ |
|
1176 |
+ |
* utils/sysbuilder/Makefile: More FreeBSD fixes |
1177 |
+ |
|
1178 |
+ |
2003-08-25 16:51 gezelter |
1179 |
+ |
|
1180 |
+ |
* libBASS/BASSlex.l, libBASS/Makefile, libmdtools/Integrator.hpp, |
1181 |
+ |
libmdtools/Makefile, src/Makefile: [no log message] |
1182 |
+ |
|
1183 |
+ |
2003-08-22 15:04 mmeineke |
1184 |
+ |
|
1185 |
+ |
* libmdtools/: Integrator.cpp, ZConstraint.cpp: small bug fix on |
1186 |
+ |
frequency of output dumps. |
1187 |
+ |
|
1188 |
+ |
2003-08-20 17:23 tim |
1189 |
+ |
|
1190 |
+ |
* libBASS/Globals.hpp, libmdtools/SimInfo.hpp, |
1191 |
+ |
libmdtools/SimSetup.cpp, libmdtools/Thermo.cpp, |
1192 |
+ |
libmdtools/mpiSimulation.cpp: user can setup seed in bass file now, |
1193 |
+ |
if he does not specify any value for seed, oopse will take the |
1194 |
+ |
value of seconds of system time as seed |
1195 |
+ |
|
1196 |
+ |
2003-08-20 14:42 mmeineke |
1197 |
+ |
|
1198 |
+ |
* libmdtools/Atom.cpp, libmdtools/DUFF.cpp, |
1199 |
+ |
libmdtools/GhostBend.cpp, libmdtools/SRI.hpp, |
1200 |
+ |
libmdtools/SimSetup.cpp, libmdtools/SimState.cpp, |
1201 |
+ |
utils/sysbuilder/bilayerSys.cpp: updated the Changelog. |
1202 |
+ |
|
1203 |
+ |
added some bug fixes for setting the random number generator seed |
1204 |
+ |
value. |
1205 |
+ |
|
1206 |
+ |
fixed a bug where ghostbend atom b was not being set. ( recent bug |
1207 |
+ |
from SimState conversion) |
1208 |
+ |
|
1209 |
+ |
2003-08-20 14:41 mmeineke |
1210 |
+ |
|
1211 |
+ |
* libBASS/Globals.hpp: updated the Changelog. |
1212 |
+ |
|
1213 |
+ |
added some bug fixes for setting the random number generator seed |
1214 |
+ |
value. |
1215 |
+ |
|
1216 |
+ |
2003-08-20 14:41 mmeineke |
1217 |
+ |
|
1218 |
+ |
* ChangeLog: updated the Changelog. |
1219 |
+ |
|
1220 |
+ |
2003-08-20 14:11 tim |
1221 |
+ |
|
1222 |
+ |
* libBASS/Globals.cpp, libmdtools/DUFF.cpp, |
1223 |
+ |
libmdtools/GhostBend.cpp, libmdtools/SRI.hpp: bug fixed in ghost |
1224 |
+ |
bend class |
1225 |
+ |
|
1226 |
+ |
2003-08-20 10:13 mmeineke |
1227 |
+ |
|
1228 |
+ |
* utils/: Makefile, sysbuilder/Makefile: quick makefile fix, in |
1229 |
+ |
make links. added -f to ln -s. |
1230 |
+ |
|
1231 |
+ |
2003-08-20 09:50 tim |
1232 |
+ |
|
1233 |
+ |
* libmdtools/: ZConsWriter.cpp, ZConstraint.cpp: [no log message] |
1234 |
+ |
|
1235 |
+ |
2003-08-20 09:34 tim |
1236 |
+ |
|
1237 |
+ |
* libmdtools/: Integrator.hpp, SimSetup.cpp, ZConsWriter.cpp, |
1238 |
+ |
ZConstraint.cpp: reformmating ZConstraint and fixe bug of error msg |
1239 |
+ |
printing |
1240 |
+ |
|
1241 |
+ |
2003-08-18 15:59 chuckv |
1242 |
+ |
|
1243 |
+ |
* utils/sysbuilder/: MoLocator.cpp, MoLocator.hpp, bilayerSys.cpp, |
1244 |
+ |
latticeBuilder.cpp, latticeBuilder.hpp, nanoBuilder.cpp, |
1245 |
+ |
sysBuild.cpp, sysBuild.hpp: Fixed sysBuild -bilayer works. |
1246 |
+ |
Nanobuilder still broke. |
1247 |
+ |
|
1248 |
+ |
2003-08-15 14:24 tim |
1249 |
+ |
|
1250 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, |
1251 |
+ |
libmdtools/GenericData.hpp, libmdtools/Integrator.hpp, |
1252 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
1253 |
+ |
libmdtools/ZConsWriter.cpp, libmdtools/ZConsWriter.hpp, |
1254 |
+ |
libmdtools/ZConstraint.cpp: Tested MPI version of Z-Constraint |
1255 |
+ |
Method |
1256 |
+ |
|
1257 |
+ |
2003-08-14 11:16 tim |
1258 |
+ |
|
1259 |
+ |
* libmdtools/: Integrator.hpp, ZConstraint.cpp: Stable ZConstraint |
1260 |
+ |
with average force substraction strategy |
1261 |
+ |
|
1262 |
+ |
2003-08-13 16:20 chuckv |
1263 |
+ |
|
1264 |
+ |
* libmdtools/: do_Forces.F90, mpiSimulation_module.F90: Added some |
1265 |
+ |
profiling code -DPROFILE. |
1266 |
+ |
|
1267 |
+ |
2003-08-13 14:21 tim |
1268 |
+ |
|
1269 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, |
1270 |
+ |
libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
1271 |
+ |
libmdtools/SimSetup.cpp, libmdtools/ZConstraint.cpp: harmonic |
1272 |
+ |
potential & z-contraint method |
1273 |
+ |
|
1274 |
+ |
2003-08-12 16:44 mmeineke |
1275 |
+ |
|
1276 |
+ |
* libBASS/BASS_interface.cpp, libBASS/Globals.hpp, |
1277 |
+ |
libmdtools/Atom.cpp, libmdtools/DUFF.cpp, |
1278 |
+ |
libmdtools/DirectionalAtom.cpp, libmdtools/InitializeFromFile.cpp, |
1279 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp: fixed a really |
1280 |
+ |
annoying bug in Directional Atom, where mu was getting written to |
1281 |
+ |
pseudorandom memory location. |
1282 |
+ |
|
1283 |
+ |
2003-08-12 14:56 tim |
1284 |
+ |
|
1285 |
+ |
* libBASS/BASS_interface.cpp, libBASS/Globals.cpp, |
1286 |
+ |
libBASS/Globals.hpp, libmdtools/Atom.hpp, |
1287 |
+ |
libmdtools/DirectionalAtom.cpp, libmdtools/InitializeFromFile.cpp, |
1288 |
+ |
libmdtools/SimSetup.cpp: debugging globals |
1289 |
+ |
|
1290 |
+ |
2003-08-12 13:40 gezelter |
1291 |
+ |
|
1292 |
+ |
* forceFields/: DUFF.frc, EAM_FF.frc, LJFF.frc: formatting fixes |
1293 |
+ |
and new atypes in LJFF |
1294 |
+ |
|
1295 |
+ |
2003-08-12 13:15 gezelter |
1296 |
+ |
|
1297 |
+ |
* forceFields/: DUFF.frc, LJFF.frc: fixed a few references to older |
1298 |
+ |
stuff... |
1299 |
+ |
|
1300 |
+ |
2003-08-12 13:14 chuckv |
1301 |
+ |
|
1302 |
+ |
* utils/sysbuilder/sysBuild.ggo: Added comment line for getgetopt. |
1303 |
+ |
|
1304 |
+ |
2003-08-12 13:04 chuckv |
1305 |
+ |
|
1306 |
+ |
* utils/: nanoBuilder.cpp, nanoBuilder.hpp, nanoSysBuild.cpp: |
1307 |
+ |
Missed del of files before. |
1308 |
+ |
|
1309 |
+ |
2003-08-12 13:03 chuckv |
1310 |
+ |
|
1311 |
+ |
* utils/sysbuilder/: MPIobj/placeHolder, obj/placeHolder: [no log |
1312 |
+ |
message] |
1313 |
+ |
|
1314 |
+ |
2003-08-12 13:01 chuckv |
1315 |
+ |
|
1316 |
+ |
* utils/sysbuilder/Makefile: commit makefile |
1317 |
+ |
|
1318 |
+ |
2003-08-12 12:51 tim |
1319 |
+ |
|
1320 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, |
1321 |
+ |
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
1322 |
+ |
libmdtools/Integrator.hpp, libmdtools/SimSetup.cpp, |
1323 |
+ |
libmdtools/SimSetup.hpp, libmdtools/ZConstraint.cpp: added |
1324 |
+ |
harmonical potential to z-constraint method |
1325 |
+ |
|
1326 |
+ |
2003-08-11 17:31 chuckv |
1327 |
+ |
|
1328 |
+ |
* utils/Makefile: Changed makefile to only build quicklate. |
1329 |
+ |
|
1330 |
+ |
2003-08-11 17:25 chuckv |
1331 |
+ |
|
1332 |
+ |
* ac-tools/configure.in: added utils/sysbuilder to be built. |
1333 |
+ |
|
1334 |
+ |
2003-08-11 17:12 chuckv |
1335 |
+ |
|
1336 |
+ |
* utils/: MoLocator.cpp, MoLocator.hpp, bilayerSys.cpp, |
1337 |
+ |
bilayerSys.hpp, latticeBuilder.cpp, latticeBuilder.hpp, |
1338 |
+ |
sysBuild.cpp, sysBuild.ggo, sysBuild.hpp, sysbuilder/MoLocator.cpp, |
1339 |
+ |
sysbuilder/MoLocator.hpp, sysbuilder/bilayerSys.cpp, |
1340 |
+ |
sysbuilder/bilayerSys.hpp, sysbuilder/cmdline.c, |
1341 |
+ |
sysbuilder/cmdline.h, sysbuilder/latticeBuilder.cpp, |
1342 |
+ |
sysbuilder/latticeBuilder.hpp, sysbuilder/nanoBuilder.cpp, |
1343 |
+ |
sysbuilder/nanoBuilder.hpp, sysbuilder/sysBuild.cpp, |
1344 |
+ |
sysbuilder/sysBuild.ggo, sysbuilder/sysBuild.hpp: Arranged |
1345 |
+ |
sysbuilder into a subdirectory. Fixed some of sysbuilder to work |
1346 |
+ |
with new atom allocation in libmdtools. |
1347 |
+ |
|
1348 |
+ |
2003-08-11 14:41 tim |
1349 |
+ |
|
1350 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp: added method of |
1351 |
+ |
moving zconstraint molecules to specified positions |
1352 |
+ |
|
1353 |
+ |
2003-08-11 14:39 tim |
1354 |
+ |
|
1355 |
+ |
* libmdtools/: SimSetup.cpp, ZConstraint.cpp: [no log message] |
1356 |
+ |
|
1357 |
+ |
2003-08-11 14:38 mmeineke |
1358 |
+ |
|
1359 |
+ |
* libBASS/BASS_interface.cpp, libBASS/BASS_interface.h, |
1360 |
+ |
libBASS/BASS_parse.c, libBASS/BASSyacc.y, libBASS/Globals.cpp, |
1361 |
+ |
libBASS/Globals.hpp, libBASS/Makefile, libBASS/ZconStamp.cpp, |
1362 |
+ |
libBASS/ZconStamp.hpp, libBASS/interface.c, libBASS/make_nodes.c, |
1363 |
+ |
libBASS/make_nodes.h, libBASS/mpiBASS.c, libBASS/mpiBASS.h, |
1364 |
+ |
libBASS/node_list.h, libBASS/parse_interface.h, |
1365 |
+ |
libBASS/parse_tree.c, libmdtools/SimInfo.hpp: Added zConstraint |
1366 |
+ |
into the BASS language syntax. |
1367 |
+ |
|
1368 |
+ |
2003-08-11 13:29 mmeineke |
1369 |
+ |
|
1370 |
+ |
* libmdtools/: SimInfo.cpp, SimInfo.hpp: changed the number of |
1371 |
+ |
degrees of freedom to account for zConstreints |
1372 |
+ |
|
1373 |
+ |
2003-08-08 16:22 chuckv |
1374 |
+ |
|
1375 |
+ |
* libmdtools/EAM_FF.cpp, libmdtools/calc_eam.F90, |
1376 |
+ |
libmdtools/do_Forces.F90, libmdtools/neighborLists.F90, |
1377 |
+ |
samples/metals/Au.bass: EAM works...... Neighbor list also |
1378 |
+ |
works..... |
1379 |
+ |
|
1380 |
+ |
2003-08-08 12:48 mmeineke |
1381 |
+ |
|
1382 |
+ |
* libmdtools/: Makefile, ZConstraint.cpp: fixed a deprcated |
1383 |
+ |
instance of Atom::setZ and Atom::getZ in ZConstaint. |
1384 |
+ |
|
1385 |
+ |
2003-08-07 16:47 mmeineke |
1386 |
+ |
|
1387 |
+ |
* libmdtools/: Atom.cpp, Atom.hpp, Bend.cpp, Bond.cpp, |
1388 |
+ |
DirectionalAtom.cpp, DumpWriter.cpp, ForceFields.cpp, |
1389 |
+ |
GhostBend.cpp, InitializeFromFile.cpp, Makefile, SimInfo.cpp, |
1390 |
+ |
SimInfo.hpp, SimSetup.cpp, SimSetup.hpp, SimState.cpp, |
1391 |
+ |
SimState.hpp, Torsion.cpp: switched SimInfo to use a system |
1392 |
+ |
configuration from SimState rather than arrays from Atom |
1393 |
+ |
|
1394 |
+ |
2003-08-06 19:47 chuckv |
1395 |
+ |
|
1396 |
+ |
* libmdtools/Atom.hpp, libmdtools/EAM_FF.cpp, |
1397 |
+ |
libmdtools/SimInfo.cpp, libmdtools/calc_eam.F90, |
1398 |
+ |
libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90, |
1399 |
+ |
samples/metals/Au.bass: Bug fixes for eam... |
1400 |
+ |
|
1401 |
+ |
2003-08-01 11:18 tim |
1402 |
+ |
|
1403 |
+ |
* libmdtools/: SimSetup.cpp, ZConstraint.cpp: stable version of |
1404 |
+ |
Z-Constraint |
1405 |
+ |
|
1406 |
+ |
2003-07-31 14:59 tim |
1407 |
+ |
|
1408 |
+ |
* ChangeLog, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
1409 |
+ |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
1410 |
+ |
libmdtools/ZConstraint.cpp: add index range checking into |
1411 |
+ |
ZConstraint |
1412 |
+ |
|
1413 |
+ |
2003-07-31 10:38 tim |
1414 |
+ |
|
1415 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: added z-constraint parameters |
1416 |
+ |
to the globals |
1417 |
+ |
|
1418 |
+ |
2003-07-31 10:35 tim |
1419 |
+ |
|
1420 |
+ |
* libmdtools/: AllIntegrator.hpp, GenericData.cpp, GenericData.hpp, |
1421 |
+ |
Integrator.hpp, Makefile, Molecule.cpp, Molecule.hpp, NPTf.cpp, |
1422 |
+ |
NPTfm.cpp, NPTi.cpp, NPTim.cpp, NVT.cpp, SimInfo.cpp, SimInfo.hpp, |
1423 |
+ |
SimSetup.cpp, ZConsWriter.cpp, ZConsWriter.hpp, ZConstraint.cpp: |
1424 |
+ |
Added Z constraint. |
1425 |
+ |
|
1426 |
+ |
2003-07-30 16:17 chuckv |
1427 |
+ |
|
1428 |
+ |
* libmdtools/EAM_FF.cpp, libmdtools/ForceFields.hpp, |
1429 |
+ |
libmdtools/ReadWrite.hpp, libmdtools/calc_eam.F90, |
1430 |
+ |
libmdtools/do_Forces.F90, libmdtools/wrappers.F90, |
1431 |
+ |
samples/metals/Au.bass: More bug fixes for eam. |
1432 |
+ |
|
1433 |
+ |
2003-07-29 11:32 mmeineke |
1434 |
+ |
|
1435 |
+ |
* libmdtools/DumpReader.cpp, libmdtools/ReadWrite.hpp, |
1436 |
+ |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/Makefile: |
1437 |
+ |
working on the props code |
1438 |
+ |
|
1439 |
+ |
2003-07-29 11:32 mmeineke |
1440 |
+ |
|
1441 |
+ |
* libBASS/Globals.cpp: [no log message] |
1442 |
+ |
|
1443 |
+ |
2003-07-25 15:05 chuckv |
1444 |
+ |
|
1445 |
+ |
* samples/metals/: Au.bass, metals.mdl: Added bass models for |
1446 |
+ |
metals |
1447 |
+ |
|
1448 |
+ |
2003-07-25 15:00 chuckv |
1449 |
+ |
|
1450 |
+ |
* libmdtools/: Makefile, SimSetup.cpp, calc_eam.F90, |
1451 |
+ |
notifyCutoffs.F90: Added eam to simSetup and added changecutoffeam. |
1452 |
+ |
|
1453 |
+ |
2003-07-24 16:22 chuckv |
1454 |
+ |
|
1455 |
+ |
* ac-tools/configure.in: Changed configure to look for both upper |
1456 |
+ |
and lower cass .mod files |
1457 |
+ |
|
1458 |
+ |
2003-07-24 14:57 chuckv |
1459 |
+ |
|
1460 |
+ |
* libmdtools/: calc_eam.F90, do_Forces.F90: module use fixes for |
1461 |
+ |
eam and do_forces. |
1462 |
+ |
|
1463 |
+ |
2003-07-23 17:13 chuckv |
1464 |
+ |
|
1465 |
+ |
* libmdtools/: Makefile, calc_eam.F90, do_Forces.F90, |
1466 |
+ |
force_globals.F90, simulation_module.F90, status_module.F90: |
1467 |
+ |
Finished most code for eam.... |
1468 |
+ |
|
1469 |
+ |
2003-07-22 16:49 mmeineke |
1470 |
+ |
|
1471 |
+ |
* libmdtools/: DumpReader.cpp, ReadWrite.hpp: added the scan |
1472 |
+ |
function to the DumpReader. It should now save the start of each |
1473 |
+ |
frame in a vector. |
1474 |
+ |
|
1475 |
+ |
2003-07-22 15:05 mmeineke |
1476 |
+ |
|
1477 |
+ |
* libmdtools/: DumpReader.cpp, ReadWrite.hpp: making some changes |
1478 |
+ |
to read dump files |
1479 |
+ |
|
1480 |
+ |
2003-07-22 14:54 tim |
1481 |
+ |
|
1482 |
+ |
* libmdtools/: AbstractClasses.hpp, AllIntegrator.hpp, |
1483 |
+ |
Integrator.cpp, Integrator.hpp, Makefile, NPTf.cpp, NPTfm.cpp, |
1484 |
+ |
NPTi.cpp, NPTim.cpp, NVT.cpp, SimSetup.cpp, SimSetup.hpp: [no log |
1485 |
+ |
message] |
1486 |
+ |
|
1487 |
+ |
2003-07-22 11:41 mmeineke |
1488 |
+ |
|
1489 |
+ |
* libmdtools/: InitializeFromFile.cpp, ReadWrite.hpp, SimInfo.hpp, |
1490 |
+ |
SimSetup.cpp: Fixed a current time initialization bug in |
1491 |
+ |
InitFromFile. |
1492 |
+ |
|
1493 |
+ |
2003-07-21 16:27 mmeineke |
1494 |
+ |
|
1495 |
+ |
* libmdtools/: DumpReader.cpp, InitializeFromFile.cpp, |
1496 |
+ |
Integrator.cpp, SimInfo.hpp: some initial changes to Dumpwriter and |
1497 |
+ |
friends to accomadate random file access |
1498 |
+ |
|
1499 |
+ |
2003-07-21 11:23 mmeineke |
1500 |
+ |
|
1501 |
+ |
* libmdtools/SimInfo.cpp: Initialized currentTime to 0, in case no |
1502 |
+ |
one sets it. |
1503 |
+ |
|
1504 |
+ |
2003-07-21 11:23 mmeineke |
1505 |
+ |
|
1506 |
+ |
* libmdtools/: InitializeFromFile.cpp, Integrator.cpp, |
1507 |
+ |
ReadWrite.hpp: fixed Initializefrom file to start the simulation |
1508 |
+ |
from the time specified in the init file. |
1509 |
+ |
|
1510 |
+ |
2003-07-17 16:49 gezelter |
1511 |
+ |
|
1512 |
+ |
* libmdtools/: Integrator.cpp, ReadWrite.hpp, SimInfo.hpp, |
1513 |
+ |
DumpReader.cpp: Started work on a DumpReader |
1514 |
+ |
|
1515 |
+ |
2003-07-17 15:38 gezelter |
1516 |
+ |
|
1517 |
+ |
* libmdtools/calc_sticky_pair.F90: Fixes for SSD/E |
1518 |
+ |
|
1519 |
+ |
2003-07-17 15:32 gezelter |
1520 |
+ |
|
1521 |
+ |
* forceFields/DUFF.frc, libmdtools/DUFF.cpp, |
1522 |
+ |
libmdtools/calc_sticky_pair.F90, libmdtools/fortranWrapDefines.hpp: |
1523 |
+ |
Changes for SSD/E |
1524 |
+ |
|
1525 |
+ |
2003-07-17 14:38 mmeineke |
1526 |
+ |
|
1527 |
+ |
* libmdtools/do_Forces.F90: commented out an eam line |
1528 |
+ |
|
1529 |
+ |
2003-07-17 14:32 chuckv |
1530 |
+ |
|
1531 |
+ |
* libmdtools/atype_module.F90: fixed spelling issue |
1532 |
+ |
|
1533 |
+ |
2003-07-17 14:29 chuckv |
1534 |
+ |
|
1535 |
+ |
* libmdtools/: fInfo.c, status_module.F90: added info module |
1536 |
+ |
|
1537 |
+ |
2003-07-17 14:25 chuckv |
1538 |
+ |
|
1539 |
+ |
* libmdtools/: Atom.hpp, DUFF.cpp, EAM_FF.cpp, LJFF.cpp, Makefile, |
1540 |
+ |
atype_module.F90, calc_eam.F90, do_Forces.F90, |
1541 |
+ |
fortranWrapDefines.hpp, fortranWrappers.cpp, fortranWrappers.hpp, |
1542 |
+ |
mpiSimulation_module.F90: Added massive changes for eam.... |
1543 |
+ |
|
1544 |
+ |
2003-07-16 16:49 chuckv |
1545 |
+ |
|
1546 |
+ |
* libmdtools/EAM_FF.cpp: More up to date version of EAM_FF |
1547 |
+ |
|
1548 |
+ |
2003-07-16 16:30 mmeineke |
1549 |
+ |
|
1550 |
+ |
* libmdtools/: ForceFields.cpp, Makefile, SimInfo.cpp, SimInfo.hpp, |
1551 |
+ |
SimSetup.cpp, calc_LJ_FF.F90, calc_dipole_dipole.F90, |
1552 |
+ |
calc_reaction_field.F90, do_Forces.F90, fSimulation.h, |
1553 |
+ |
fortranWrapDefines.hpp, fortranWrappers.cpp, fortranWrappers.hpp, |
1554 |
+ |
neighborLists.F90, notifyCutoffs.F90, simulation_module.F90, |
1555 |
+ |
wrappers.F90: Changed how cutoffs were handled from C. Now |
1556 |
+ |
notifyCutoffs in Fortran notifies those who need the information of |
1557 |
+ |
any changes to cutoffs. |
1558 |
+ |
|
1559 |
+ |
2003-07-16 12:35 gezelter |
1560 |
+ |
|
1561 |
+ |
* utils/: Makefile, quickLate.c: Made quickLate aware of Hmat. |
1562 |
+ |
quickLate is now somewhat more intelligent about periodic |
1563 |
+ |
boundaries and wrapping. |
1564 |
+ |
|
1565 |
+ |
2003-07-16 11:40 chuckv |
1566 |
+ |
|
1567 |
+ |
* libmdtools/calc_LJ_FF.F90: Fixed bug in updating mixing lists |
1568 |
+ |
|
1569 |
+ |
2003-07-16 10:34 mmeineke |
1570 |
+ |
|
1571 |
+ |
* scripts/cleanSrc: added a quick wipe-and-update script for quick |
1572 |
+ |
rebuilds on BoB |
1573 |
+ |
|
1574 |
+ |
2003-07-15 21:11 gezelter |
1575 |
+ |
|
1576 |
+ |
* libmdtools/: ForceFields.cpp, SimInfo.cpp, SimInfo.hpp, |
1577 |
+ |
SimSetup.cpp, calc_dipole_dipole.F90, calc_reaction_field.F90: more |
1578 |
+ |
fixes for box changes |
1579 |
+ |
|
1580 |
+ |
2003-07-15 17:29 mmeineke |
1581 |
+ |
|
1582 |
+ |
* libmdtools/simulation_module.F90: removed some debugging print |
1583 |
+ |
statements. |
1584 |
+ |
|
1585 |
+ |
2003-07-15 17:22 mmeineke |
1586 |
+ |
|
1587 |
+ |
* libmdtools/: SimInfo.cpp, calc_LJ_FF.F90, calc_dipole_dipole.F90, |
1588 |
+ |
do_Forces.F90, simulation_module.F90: fixed a long lived bug in |
1589 |
+ |
do_forces. Rrf was not being used in the neighborlist correctly. |
1590 |
+ |
rcut was conssistently being set lowere than Rrf causing the dipole |
1591 |
+ |
cutoff region to be to small. Also led to the removal of the taper |
1592 |
+ |
region to buffer the dipole cutoff. |
1593 |
+ |
|
1594 |
+ |
2003-07-15 16:34 mmeineke |
1595 |
+ |
|
1596 |
+ |
* libmdtools/: SimInfo.cpp, simulation_module.F90: working on |
1597 |
+ |
fixing ssd bug |
1598 |
+ |
|
1599 |
+ |
2003-07-15 14:56 gezelter |
1600 |
+ |
|
1601 |
+ |
* libmdtools/: NPTf.cpp, NPTfm.cpp, NPTi.cpp, SimInfo.cpp: Fixes |
1602 |
+ |
for the NPT ensembles |
1603 |
+ |
|
1604 |
+ |
2003-07-15 13:52 mmeineke |
1605 |
+ |
|
1606 |
+ |
* libmdtools/: Makefile, SimSetup.cpp, SimSetup.hpp: cleaned up |
1607 |
+ |
simSetup |
1608 |
+ |
|
1609 |
+ |
2003-07-15 12:57 mmeineke |
1610 |
+ |
|
1611 |
+ |
* libmdtools/: Integrator.cpp, NPTi.cpp, SRI.hpp, SimSetup.cpp, |
1612 |
+ |
SimSetup.hpp, Thermo.cpp, Thermo.hpp, f_verlet_constrained.F90: |
1613 |
+ |
fixed some bugs, Changed entry_plug to info where appropriate |
1614 |
+ |
|
1615 |
+ |
2003-07-15 12:25 chuckv |
1616 |
+ |
|
1617 |
+ |
* utils/sysBuild.ggo: added more command line arguments |
1618 |
+ |
|
1619 |
+ |
2003-07-15 12:11 gezelter |
1620 |
+ |
|
1621 |
+ |
* samples/: alkane/butane.bass, lipid/5x5.bass, water/ssd.bass: |
1622 |
+ |
Fixing force field line |
1623 |
+ |
|
1624 |
+ |
2003-07-15 12:10 gezelter |
1625 |
+ |
|
1626 |
+ |
* libmdtools/: Atom.hpp, NPTi.cpp, NPTim.cpp, Thermo.cpp, |
1627 |
+ |
calc_LJ_FF.F90, calc_dipole_dipole.F90, calc_gb.F90, |
1628 |
+ |
calc_reaction_field.F90, calc_sticky_pair.F90: Fixing pressure |
1629 |
+ |
tensor |
1630 |
+ |
|
1631 |
+ |
2003-07-15 10:50 gezelter |
1632 |
+ |
|
1633 |
+ |
* libmdtools/: Bond.cpp, Molecule.cpp: more archaic code fixes |
1634 |
+ |
|
1635 |
+ |
2003-07-15 10:42 gezelter |
1636 |
+ |
|
1637 |
+ |
* libmdtools/: ExtendedSystem.cpp, ExtendedSystem.hpp, Verlet.cpp: |
1638 |
+ |
removed old outdated code |
1639 |
+ |
|
1640 |
+ |
2003-07-15 09:45 gezelter |
1641 |
+ |
|
1642 |
+ |
* libmdtools/Thermo.cpp: fixes to get rid of get_vx and set_vx |
1643 |
+ |
|
1644 |
+ |
2003-07-15 09:28 gezelter |
1645 |
+ |
|
1646 |
+ |
* libmdtools/Molecule.cpp: removing get_vx |
1647 |
+ |
|
1648 |
+ |
2003-07-14 22:28 gezelter |
1649 |
+ |
|
1650 |
+ |
* libmdtools/NPTfm.cpp: Added NPTfm |
1651 |
+ |
|
1652 |
+ |
2003-07-14 22:27 gezelter |
1653 |
+ |
|
1654 |
+ |
* libmdtools/: Integrator.hpp, Makefile, NPTim.cpp, SimSetup.cpp: |
1655 |
+ |
Bugfix in NPTim, fixes for NPTfm |
1656 |
+ |
|
1657 |
+ |
2003-07-14 22:08 gezelter |
1658 |
+ |
|
1659 |
+ |
* libmdtools/: Integrator.hpp, Makefile, NPTim.cpp, SimSetup.cpp: |
1660 |
+ |
Checking in changes for NPTim |
1661 |
+ |
|
1662 |
+ |
2003-07-14 18:06 gezelter |
1663 |
+ |
|
1664 |
+ |
* utils/Makefile: Broken SysBuilder |
1665 |
+ |
|
1666 |
+ |
2003-07-14 18:06 gezelter |
1667 |
+ |
|
1668 |
+ |
* samples/: alkane/init_butane.eor, argon/argon.bass, |
1669 |
+ |
argon/init_argon.eor, lipid/init_5x5.eor, water/init_ssd.eor: Fixes |
1670 |
+ |
for samples |
1671 |
+ |
|
1672 |
+ |
2003-07-14 18:06 gezelter |
1673 |
+ |
|
1674 |
+ |
* libmdtools/: Integrator.cpp, do_Forces.F90: Removed some |
1675 |
+ |
debugging write statements |
1676 |
+ |
|
1677 |
+ |
2003-07-14 17:38 gezelter |
1678 |
+ |
|
1679 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTf.cpp, NPTi.cpp, |
1680 |
+ |
NVT.cpp: Fixes for get and set routines in Atom and DirectionalAtom |
1681 |
+ |
|
1682 |
+ |
2003-07-14 16:48 mmeineke |
1683 |
+ |
|
1684 |
+ |
* libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp: added get |
1685 |
+ |
and set routines to Atom and DirectionalAtom |
1686 |
+ |
|
1687 |
+ |
2003-07-14 16:35 chuckv |
1688 |
+ |
|
1689 |
+ |
* utils/: nanoBuilder.cpp, nanoBuilder.hpp, nanoSysBuild.cpp, |
1690 |
+ |
sysBuild.cpp, sysBuild.ggo, sysBuild.hpp: added a nanoSysBuilder |
1691 |
+ |
that takes different cmd line arguments. |
1692 |
+ |
|
1693 |
+ |
2003-07-14 16:28 mmeineke |
1694 |
+ |
|
1695 |
+ |
* libmdtools/: Atom.hpp, BondExtensions.cpp, DirectionalAtom.cpp, |
1696 |
+ |
ForceFields.cpp, Integrator.cpp, Integrator.hpp, Makefile, |
1697 |
+ |
SimInfo.cpp, SimInfo.hpp, do_Forces.F90: found a bug. Unit vectors |
1698 |
+ |
were not being updated |
1699 |
+ |
|
1700 |
+ |
2003-07-14 10:04 gezelter |
1701 |
+ |
|
1702 |
+ |
* libmdtools/: Integrator.hpp, Makefile, NPTim.cpp: Working on |
1703 |
+ |
NPTim |
1704 |
+ |
|
1705 |
+ |
2003-07-14 09:55 mmeineke |
1706 |
+ |
|
1707 |
+ |
* forceFields/DUFF.frc: Switched the bond in the force field back |
1708 |
+ |
to constrained, to preserve energy |
1709 |
+ |
|
1710 |
+ |
2003-07-11 17:34 mmeineke |
1711 |
+ |
|
1712 |
+ |
* libmdtools/: BondExtensions.cpp, DUFF.cpp, Integrator.cpp, |
1713 |
+ |
Integrator.hpp: working on som integrator bugs |
1714 |
+ |
|
1715 |
+ |
2003-07-11 10:26 gezelter |
1716 |
+ |
|
1717 |
+ |
* libmdtools/: StreamTokenizer.cpp, StreamTokenizer.hpp: Starting |
1718 |
+ |
to worry about all the strtok() calls in our code |
1719 |
+ |
|
1720 |
+ |
2003-07-11 09:49 gezelter |
1721 |
+ |
|
1722 |
+ |
* utils/nanoBuilder.cpp: Fixed Hmat and some namespace strangeness |
1723 |
+ |
|
1724 |
+ |
2003-07-10 20:15 gezelter |
1725 |
+ |
|
1726 |
+ |
* libmdtools/DumpWriter.cpp: Fixed hmat in DumpWriter (MPI) and |
1727 |
+ |
eor. |
1728 |
+ |
|
1729 |
+ |
2003-07-10 17:15 mmeineke |
1730 |
+ |
|
1731 |
+ |
* libmdtools/: DumpWriter.cpp, InitializeFromFile.cpp, NPTf.cpp, |
1732 |
+ |
SimInfo.cpp, Thermo.cpp: fixed some bugs |
1733 |
+ |
|
1734 |
+ |
2003-07-10 14:53 chuckv |
1735 |
+ |
|
1736 |
+ |
* utils/: Makefile, latticeBuilder.cpp, latticeBuilder.hpp, |
1737 |
+ |
nanoBuilder.cpp, nanoBuilder.hpp, sysBuild.cpp, sysBuild.hpp: Added |
1738 |
+ |
nanoBuilder and a general Lattice builder. |
1739 |
+ |
|
1740 |
+ |
2003-07-10 12:10 gezelter |
1741 |
+ |
|
1742 |
+ |
* libmdtools/: Integrator.hpp, NPTf.cpp, SimInfo.cpp, SimInfo.hpp, |
1743 |
+ |
Thermo.cpp, Thermo.hpp: Bunch of 1-d array -> 2-d array stuff |
1744 |
+ |
|
1745 |
+ |
2003-07-09 17:14 mmeineke |
1746 |
+ |
|
1747 |
+ |
* libmdtools/: DumpWriter.cpp, InitializeFromFile.cpp, |
1748 |
+ |
Integrator.hpp, NPTf.cpp, NPTi.cpp, ReadWrite.hpp, SimInfo.cpp, |
1749 |
+ |
SimSetup.cpp: Bug fixing NPTi and NPTf. there is some error in the |
1750 |
+ |
caclulation of HmatInverse. |
1751 |
+ |
|
1752 |
+ |
2003-07-09 10:34 mmeineke |
1753 |
+ |
|
1754 |
+ |
* libBASS/MoleculeStamp.hpp: starting some work for xlate |
1755 |
+ |
|
1756 |
+ |
2003-07-09 10:33 mmeineke |
1757 |
+ |
|
1758 |
+ |
* libmdtools/: SimSetup.cpp, Thermo.cpp: adding in dan's NPT stuff |
1759 |
+ |
|
1760 |
+ |
2003-07-09 08:56 gezelter |
1761 |
+ |
|
1762 |
+ |
* libmdtools/: NPTf.cpp, SimSetup.cpp: Fixes and merging NPTf |
1763 |
+ |
|
1764 |
+ |
2003-07-09 08:56 gezelter |
1765 |
+ |
|
1766 |
+ |
* libBASS/Globals.cpp: Removed Qmass |
1767 |
+ |
|
1768 |
+ |
2003-07-08 21:15 gezelter |
1769 |
+ |
|
1770 |
+ |
* libmdtools/: Makefile, NPTf.cpp, NPTi.cpp: Fixes for both NPTf |
1771 |
+ |
and NPTi |
1772 |
+ |
|
1773 |
+ |
2003-07-08 20:41 gezelter |
1774 |
+ |
|
1775 |
+ |
* libmdtools/: NPTf.cpp, NPTi.cpp: Fixes in NPTi migrated into NPTf |
1776 |
+ |
|
1777 |
+ |
2003-07-08 16:10 gezelter |
1778 |
+ |
|
1779 |
+ |
* libmdtools/: Integrator.hpp, NPTf.cpp: [no log message] |
1780 |
+ |
|
1781 |
+ |
2003-07-08 16:06 gezelter |
1782 |
+ |
|
1783 |
+ |
* libmdtools/NPTi.cpp: fixed box scaling |
1784 |
+ |
|
1785 |
+ |
2003-07-08 15:56 gezelter |
1786 |
+ |
|
1787 |
+ |
* libmdtools/: Integrator.hpp, Makefile, NPTi.cpp, SimInfo.cpp, |
1788 |
+ |
SimInfo.hpp, Thermo.cpp: NPTi |
1789 |
+ |
|
1790 |
+ |
2003-07-03 14:41 mmeineke |
1791 |
+ |
|
1792 |
+ |
* libBASS/Makefile, libmdtools/Makefile, src/Makefile, |
1793 |
+ |
utils/Makefile, utils/bilayerSys.cpp: cleaned up the dependecy |
1794 |
+ |
scripts in the makefiles |
1795 |
+ |
|
1796 |
+ |
2003-07-02 16:26 mmeineke |
1797 |
+ |
|
1798 |
+ |
* libBASS/Makefile, libmdtools/DumpWriter.cpp, |
1799 |
+ |
libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp, |
1800 |
+ |
libmdtools/Makefile, libmdtools/ReadWrite.hpp, |
1801 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
1802 |
+ |
libmdtools/SimSetup.cpp, libmdtools/Thermo.cpp, |
1803 |
+ |
libmdtools/do_Forces.F90, libmdtools/wrappers.F90, src/Makefile, |
1804 |
+ |
utils/Makefile: fixed the bugs introduced by switching the periodic |
1805 |
+ |
box to a matrix |
1806 |
+ |
|
1807 |
+ |
2003-07-01 17:39 gezelter |
1808 |
+ |
|
1809 |
+ |
* libmdtools/do_Forces.F90: Fortran flexi-BOX |
1810 |
+ |
|
1811 |
+ |
2003-07-01 17:29 gezelter |
1812 |
+ |
|
1813 |
+ |
* libmdtools/simulation_module.F90: Fixes for flexi-BOX |
1814 |
+ |
|
1815 |
+ |
2003-07-01 16:33 mmeineke |
1816 |
+ |
|
1817 |
+ |
* libmdtools/: SimInfo.cpp, SimInfo.hpp, fSimulation.h, |
1818 |
+ |
fortranWrapDefines.hpp, simulation_module.F90: working on adding |
1819 |
+ |
the box matrix to everything. |
1820 |
+ |
|
1821 |
+ |
2003-06-30 17:03 mmeineke |
1822 |
+ |
|
1823 |
+ |
* ChangeLog, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
1824 |
+ |
src/oopse.cpp: |
1825 |
+ |
Updated the ChangeLog, and Converted most of the SImInfo to use |
1826 |
+ |
non-Isotropic boxes. wrapVector needs to be finished. |
1827 |
+ |
|
1828 |
|
2003-06-25 16:12 mmeineke |
1829 |
|
|
1830 |
|
* libmdtools/: Integrator.cpp, SimSetup.cpp: Changed over the bonds |
2561 |
|
|
2562 |
|
2003-03-25 09:29 mmeineke |
2563 |
|
|
2564 |
< |
* libBASS/obj/dummy, libmdtools/MPIobj/dummy, libmdtools/obj/dummy, |
2565 |
< |
src/MPIobj/dummy, src/obj/dummy: [no log message] |
2564 |
> |
* libBASS/obj/dummy, libmdtools/obj/dummy, src/MPIobj/dummy, |
2565 |
> |
src/obj/dummy: [no log message] |
2566 |
|
|
2567 |
|
2003-03-25 09:29 mmeineke |
2568 |
|
|
2715 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
2716 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
2717 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
2718 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
2719 |
< |
Tree |
2718 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
2719 |
> |
revision |
2720 |
|
|
2721 |
|
2003-03-21 12:42 mmeineke |
2722 |
|
|
2773 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
2774 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
2775 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
2776 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
2777 |
< |
revision |
2776 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
2777 |
> |
Tree |
2778 |
|
|