1 |
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2003-08-18 15:59 chuckv |
2 |
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|
3 |
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* utils/sysbuilder/: MoLocator.cpp, MoLocator.hpp, bilayerSys.cpp, |
4 |
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latticeBuilder.cpp, latticeBuilder.hpp, nanoBuilder.cpp, |
5 |
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sysBuild.cpp, sysBuild.hpp: Fixed sysBuild -bilayer works. |
6 |
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Nanobuilder still broke. |
7 |
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|
8 |
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2003-08-15 14:24 tim |
9 |
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|
10 |
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* libBASS/Globals.cpp, libBASS/Globals.hpp, |
11 |
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libmdtools/GenericData.hpp, libmdtools/Integrator.hpp, |
12 |
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libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
13 |
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libmdtools/ZConsWriter.cpp, libmdtools/ZConsWriter.hpp, |
14 |
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libmdtools/ZConstraint.cpp: Tested MPI version of Z-Constraint |
15 |
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Method |
16 |
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|
17 |
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2003-08-14 11:16 tim |
18 |
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|
19 |
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* libmdtools/: Integrator.hpp, ZConstraint.cpp: Stable ZConstraint |
20 |
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with average force substraction strategy |
21 |
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|
22 |
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2003-08-13 16:20 chuckv |
23 |
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|
24 |
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* libmdtools/: do_Forces.F90, mpiSimulation_module.F90: Added some |
25 |
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profiling code -DPROFILE. |
26 |
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|
27 |
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2003-08-13 14:21 tim |
28 |
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|
29 |
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* libBASS/Globals.cpp, libBASS/Globals.hpp, |
30 |
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libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
31 |
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libmdtools/SimSetup.cpp, libmdtools/ZConstraint.cpp: harmonic |
32 |
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potential & z-contraint method |
33 |
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|
34 |
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2003-08-12 16:44 mmeineke |
35 |
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|
36 |
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* libBASS/BASS_interface.cpp, libBASS/Globals.hpp, |
37 |
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libmdtools/Atom.cpp, libmdtools/DUFF.cpp, |
38 |
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libmdtools/DirectionalAtom.cpp, libmdtools/InitializeFromFile.cpp, |
39 |
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libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp: fixed a really |
40 |
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annoying bug in Directional Atom, where mu was getting written to |
41 |
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pseudorandom memory location. |
42 |
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|
43 |
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2003-08-12 14:56 tim |
44 |
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|
45 |
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* libBASS/BASS_interface.cpp, libBASS/Globals.cpp, |
46 |
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libBASS/Globals.hpp, libmdtools/Atom.hpp, |
47 |
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libmdtools/DirectionalAtom.cpp, libmdtools/InitializeFromFile.cpp, |
48 |
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libmdtools/SimSetup.cpp: debugging globals |
49 |
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|
50 |
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2003-08-12 13:40 gezelter |
51 |
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|
52 |
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* forceFields/: DUFF.frc, EAM_FF.frc, LJFF.frc: formatting fixes |
53 |
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and new atypes in LJFF |
54 |
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|
55 |
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2003-08-12 13:15 gezelter |
56 |
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|
57 |
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* forceFields/: DUFF.frc, LJFF.frc: fixed a few references to older |
58 |
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stuff... |
59 |
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|
60 |
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2003-08-12 13:14 chuckv |
61 |
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|
62 |
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* utils/sysbuilder/sysBuild.ggo: Added comment line for getgetopt. |
63 |
+ |
|
64 |
+ |
2003-08-12 13:04 chuckv |
65 |
+ |
|
66 |
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* utils/: nanoBuilder.cpp, nanoBuilder.hpp, nanoSysBuild.cpp: |
67 |
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Missed del of files before. |
68 |
+ |
|
69 |
+ |
2003-08-12 13:03 chuckv |
70 |
+ |
|
71 |
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* utils/sysbuilder/: MPIobj/placeHolder, obj/placeHolder: [no log |
72 |
+ |
message] |
73 |
+ |
|
74 |
+ |
2003-08-12 13:01 chuckv |
75 |
+ |
|
76 |
+ |
* utils/sysbuilder/Makefile: commit makefile |
77 |
+ |
|
78 |
+ |
2003-08-12 12:51 tim |
79 |
+ |
|
80 |
+ |
* libBASS/Globals.cpp, libBASS/Globals.hpp, |
81 |
+ |
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
82 |
+ |
libmdtools/Integrator.hpp, libmdtools/SimSetup.cpp, |
83 |
+ |
libmdtools/SimSetup.hpp, libmdtools/ZConstraint.cpp: added |
84 |
+ |
harmonical potential to z-constraint method |
85 |
+ |
|
86 |
+ |
2003-08-11 17:31 chuckv |
87 |
+ |
|
88 |
+ |
* utils/Makefile: Changed makefile to only build quicklate. |
89 |
+ |
|
90 |
+ |
2003-08-11 17:25 chuckv |
91 |
+ |
|
92 |
+ |
* ac-tools/configure.in: added utils/sysbuilder to be built. |
93 |
+ |
|
94 |
+ |
2003-08-11 17:12 chuckv |
95 |
+ |
|
96 |
+ |
* utils/: MoLocator.cpp, MoLocator.hpp, bilayerSys.cpp, |
97 |
+ |
bilayerSys.hpp, latticeBuilder.cpp, latticeBuilder.hpp, |
98 |
+ |
sysBuild.cpp, sysBuild.ggo, sysBuild.hpp, sysbuilder/MoLocator.cpp, |
99 |
+ |
sysbuilder/MoLocator.hpp, sysbuilder/bilayerSys.cpp, |
100 |
+ |
sysbuilder/bilayerSys.hpp, sysbuilder/cmdline.c, |
101 |
+ |
sysbuilder/cmdline.h, sysbuilder/latticeBuilder.cpp, |
102 |
+ |
sysbuilder/latticeBuilder.hpp, sysbuilder/nanoBuilder.cpp, |
103 |
+ |
sysbuilder/nanoBuilder.hpp, sysbuilder/sysBuild.cpp, |
104 |
+ |
sysbuilder/sysBuild.ggo, sysbuilder/sysBuild.hpp: Arranged |
105 |
+ |
sysbuilder into a subdirectory. Fixed some of sysbuilder to work |
106 |
+ |
with new atom allocation in libmdtools. |
107 |
+ |
|
108 |
+ |
2003-08-11 14:41 tim |
109 |
+ |
|
110 |
+ |
* libmdtools/: Integrator.cpp, Integrator.hpp: added method of |
111 |
+ |
moving zconstraint molecules to specified positions |
112 |
+ |
|
113 |
+ |
2003-08-11 14:39 tim |
114 |
+ |
|
115 |
+ |
* libmdtools/: SimSetup.cpp, ZConstraint.cpp: [no log message] |
116 |
+ |
|
117 |
+ |
2003-08-11 14:38 mmeineke |
118 |
+ |
|
119 |
+ |
* libBASS/BASS_interface.cpp, libBASS/BASS_interface.h, |
120 |
+ |
libBASS/BASS_parse.c, libBASS/BASSyacc.y, libBASS/Globals.cpp, |
121 |
+ |
libBASS/Globals.hpp, libBASS/Makefile, libBASS/ZconStamp.cpp, |
122 |
+ |
libBASS/ZconStamp.hpp, libBASS/interface.c, libBASS/make_nodes.c, |
123 |
+ |
libBASS/make_nodes.h, libBASS/mpiBASS.c, libBASS/mpiBASS.h, |
124 |
+ |
libBASS/node_list.h, libBASS/parse_interface.h, |
125 |
+ |
libBASS/parse_tree.c, libmdtools/SimInfo.hpp: Added zConstraint |
126 |
+ |
into the BASS language syntax. |
127 |
+ |
|
128 |
+ |
2003-08-11 13:29 mmeineke |
129 |
+ |
|
130 |
+ |
* libmdtools/: SimInfo.cpp, SimInfo.hpp: changed the number of |
131 |
+ |
degrees of freedom to account for zConstreints |
132 |
+ |
|
133 |
+ |
2003-08-08 16:22 chuckv |
134 |
+ |
|
135 |
+ |
* libmdtools/EAM_FF.cpp, libmdtools/calc_eam.F90, |
136 |
+ |
libmdtools/do_Forces.F90, libmdtools/neighborLists.F90, |
137 |
+ |
samples/metals/Au.bass: EAM works...... Neighbor list also |
138 |
+ |
works..... |
139 |
+ |
|
140 |
+ |
2003-08-08 13:32 mmeineke |
141 |
+ |
|
142 |
+ |
* props/: frameCount.c, frameCount.h, props.cpp, staticProps.cpp: |
143 |
+ |
moved frameCount's functionality into DumpReader. also split props |
144 |
+ |
into staticProps and dynamicProps. (currently only have |
145 |
+ |
staticProps) |
146 |
+ |
|
147 |
+ |
2003-08-08 12:48 mmeineke |
148 |
+ |
|
149 |
+ |
* libmdtools/: Makefile, ZConstraint.cpp: fixed a deprcated |
150 |
+ |
instance of Atom::setZ and Atom::getZ in ZConstaint. |
151 |
+ |
|
152 |
+ |
2003-08-07 16:47 mmeineke |
153 |
+ |
|
154 |
+ |
* libmdtools/: Atom.cpp, Atom.hpp, Bend.cpp, Bond.cpp, |
155 |
+ |
DirectionalAtom.cpp, DumpWriter.cpp, ForceFields.cpp, |
156 |
+ |
GhostBend.cpp, InitializeFromFile.cpp, Makefile, SimInfo.cpp, |
157 |
+ |
SimInfo.hpp, SimSetup.cpp, SimSetup.hpp, SimState.cpp, |
158 |
+ |
SimState.hpp, Torsion.cpp: switched SimInfo to use a system |
159 |
+ |
configuration from SimState rather than arrays from Atom |
160 |
+ |
|
161 |
+ |
2003-08-06 19:47 chuckv |
162 |
+ |
|
163 |
+ |
* libmdtools/Atom.hpp, libmdtools/EAM_FF.cpp, |
164 |
+ |
libmdtools/SimInfo.cpp, libmdtools/calc_eam.F90, |
165 |
+ |
libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90, |
166 |
+ |
samples/metals/Au.bass: Bug fixes for eam... |
167 |
+ |
|
168 |
+ |
2003-08-01 11:18 tim |
169 |
+ |
|
170 |
+ |
* libmdtools/: SimSetup.cpp, ZConstraint.cpp: stable version of |
171 |
+ |
Z-Constraint |
172 |
+ |
|
173 |
+ |
2003-07-31 14:59 tim |
174 |
+ |
|
175 |
+ |
* ChangeLog, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
176 |
+ |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
177 |
+ |
libmdtools/ZConstraint.cpp: add index range checking into |
178 |
+ |
ZConstraint |
179 |
+ |
|
180 |
|
2003-07-31 10:38 tim |
181 |
|
|
182 |
|
* libBASS/: Globals.cpp, Globals.hpp: added z-constraint parameters |
192 |
|
|
193 |
|
2003-07-30 16:17 chuckv |
194 |
|
|
195 |
< |
* libmdtools/: EAM_FF.cpp, ForceFields.hpp, ReadWrite.hpp, |
196 |
< |
calc_eam.F90, do_Forces.F90, wrappers.F90: More bug fixes for eam. |
195 |
> |
* libmdtools/EAM_FF.cpp, libmdtools/ForceFields.hpp, |
196 |
> |
libmdtools/ReadWrite.hpp, libmdtools/calc_eam.F90, |
197 |
> |
libmdtools/do_Forces.F90, libmdtools/wrappers.F90, |
198 |
> |
samples/metals/Au.bass: More bug fixes for eam. |
199 |
|
|
200 |
|
2003-07-29 11:32 mmeineke |
201 |
|
|
202 |
|
* libmdtools/DumpReader.cpp, libmdtools/ReadWrite.hpp, |
203 |
< |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/Makefile: |
204 |
< |
working on the props code |
203 |
> |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
204 |
> |
props/frameCount.c, props/frameCount.h, props/props.cpp, |
205 |
> |
src/Makefile: working on the props code |
206 |
|
|
207 |
|
2003-07-29 11:32 mmeineke |
208 |
|
|
209 |
|
* libBASS/Globals.cpp: [no log message] |
210 |
|
|
211 |
+ |
2003-07-25 15:05 chuckv |
212 |
+ |
|
213 |
+ |
* samples/metals/: Au.bass, metals.mdl: Added bass models for |
214 |
+ |
metals |
215 |
+ |
|
216 |
|
2003-07-25 15:00 chuckv |
217 |
|
|
218 |
|
* libmdtools/: Makefile, SimSetup.cpp, calc_eam.F90, |