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2005-09-16 18:04 chuckv |
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|
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* src/io/: Globals.cpp, Globals.hpp: Added keywords for compressed |
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dump files. |
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|
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2005-09-16 16:07 chrisfen |
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|
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* src/: UseTheForce/doForces_interface.F90, |
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UseTheForce/doForces_interface.h, brains/SimInfo.cpp: xlf found a |
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bug that ifc missed... |
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|
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2005-09-16 15:36 chrisfen |
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|
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* src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90: |
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fixing some summation method issues |
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|
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2005-09-16 14:35 chrisfen |
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|
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* src/brains/SimInfo.cpp: fixed a capitalization error |
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|
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2005-09-16 14:34 chrisfen |
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|
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* src/UseTheForce/: fElectrostaticSummationMethod.h, |
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DarkSide/fElectrostaticSummationMethod.h: moved a header file |
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around |
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|
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2005-09-16 14:00 chrisfen |
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|
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* src/: UseTheForce/DarkSide/electrostatic_interface.F90, |
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brains/SimInfo.cpp, brains/SimInfo.hpp: it builds now, but there |
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are known issues - particularly with reaction field... |
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|
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2005-09-16 11:07 chrisfen |
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|
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* src/: UseTheForce/DarkSide/electrostatic.F90, brains/SimInfo.cpp, |
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io/Globals.cpp, io/Globals.hpp: some fixes but even more breaking |
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(cutting out the old way to do reaction field) |
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|
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2005-09-15 17:05 gezelter |
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|
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* src/UseTheForce/: doForces.F90, fCoulombicCorrection.h, |
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fElectrostaticSummationMethod.h, DarkSide/electrostatic.F90, |
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DarkSide/electrostatic_interface.F90, |
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DarkSide/electrostatic_interface.h: Working on adding WOLF |
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|
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2005-09-15 14:17 tim |
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|
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* src/io/DumpReader.cpp: Fix a bug in DumpReader in case readFrame |
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is called without calling getNFrames |
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|
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2005-09-15 08:47 chrisfen |
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|
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* src/UseTheForce/fCoulombicCorrection.h: forgot to add a header |
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|
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2005-09-14 21:48 chuckv |
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|
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* src/UseTheForce/doForces.F90: Fixed bug where gtypeMaxCutoff was |
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not initialized after creation. When maxval(gtypeMaxCutoff) was |
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called, the largest random garbage value was returned from the |
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array. |
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|
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2005-09-14 19:14 chrisfen |
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|
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* src/: brains/SimInfo.cpp, brains/SimInfo.hpp, io/Globals.cpp, |
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io/Globals.hpp: changes to include the coulombicCorrection selector |
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|
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2005-09-14 19:13 chrisfen |
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|
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* src/UseTheForce/DarkSide/: Makefile, electrostatic.F90, |
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reactionField.F90: added in the undamped wolf, in the process of |
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doing the damped wolf |
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|
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2005-09-14 19:13 chrisfen |
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|
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* src/UseTheForce/: doForces.F90, doForces_interface.F90, |
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doForces_interface.h, notifyCutoffs.F90: some changes to activate |
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the coulombicCorrection selector |
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|
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2005-09-14 19:11 chrisfen |
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|
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* samples/water/dimer/: cl.in, cl.md, water.md: just some testing |
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|
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2005-09-14 19:11 chrisfen |
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|
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* samples/argon/: 500.in, 500.md: Equilibrated the sample |
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|
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2005-09-14 19:10 chrisfen |
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|
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* forceFields/DUFF2.frc: re-added Cl- and Na+ |
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|
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2005-09-14 15:31 chuckv |
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|
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* src/UseTheForce/DarkSide/eam.F90: EAM now uses eamlist to lookup |
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eamAtypes instead of assuming a 1-1 correspondence to atypes. |
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|
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2005-09-14 15:28 gezelter |
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|
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* src/UseTheForce/doForces.F90: fix to put back calculation of r in |
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do_prepair |
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|
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2005-09-14 14:02 gezelter |
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|
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* src/UseTheForce/DarkSide/LJ.F90: fixed a bug in the |
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createMixingMap routine. It should now set doShift correctly |
105 |
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|
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2005-09-07 17:44 chuckv |
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|
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* src/UseTheForce/doForces.F90: Added nGroupsInRow for mpi build. |
109 |
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|
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2005-09-07 17:23 chuckv |
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|
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* src/UseTheForce/DarkSide/simParallel.F90: Added access to mpi |
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logical variables |
114 |
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|
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2005-09-07 17:08 gezelter |
116 |
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|
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* src/UseTheForce/doForces.F90: bugfix on the grouptype finding |
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algorithm |
119 |
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|
120 |
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2005-09-07 15:46 gezelter |
121 |
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|
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* src/: UseTheForce/doForces.F90, |
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UseTheForce/doForces_interface.F90, UseTheForce/notifyCutoffs.F90, |
124 |
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UseTheForce/notifyCutoffs_interface.F90, |
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UseTheForce/notifyCutoffs_interface.h, brains/SimInfo.cpp, |
126 |
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io/Globals.cpp, io/Globals.hpp: adding c-side interface to change |
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cutoff Policy |
128 |
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|
129 |
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2005-09-07 14:18 gezelter |
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|
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* src/UseTheForce/doForces.F90: Some bug hunting |
132 |
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|
133 |
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2005-09-07 14:18 gezelter |
134 |
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|
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* samples/argon/argonNVT.md: Just a longer test |
136 |
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|
137 |
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2005-09-06 12:32 chuckv |
138 |
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|
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* src/UseTheForce/doForces.F90: Added allocation for gtypeCutoffmap |
140 |
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etc.. |
141 |
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|
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2005-09-01 17:56 gezelter |
143 |
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|
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* src/UseTheForce/doForces.F90: initialized atomTypeMaxCutoff(i) to |
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zero |
146 |
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|
147 |
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2005-09-01 15:17 gezelter |
148 |
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|
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* src/UseTheForce/: doForces.F90, doForces_interface.F90: wrote |
150 |
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createGtypeCutoffMap |
151 |
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|
152 |
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2005-08-30 13:23 chrisfen |
153 |
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|
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* src/: UseTheForce/doForces.F90, |
155 |
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UseTheForce/doForces_interface.F90, |
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UseTheForce/doForces_interface.h, |
157 |
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UseTheForce/DarkSide/electrostatic.F90, |
158 |
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UseTheForce/DarkSide/gb.F90, brains/SimInfo.cpp, |
159 |
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brains/fSimulation.h, io/Globals.cpp, io/Globals.hpp: made some |
160 |
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changes for implementing the wolf potential |
161 |
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|
162 |
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2005-08-26 17:39 chrisfen |
163 |
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|
164 |
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* src/UseTheForce/DarkSide/eam.F90: updated getEAMCut |
165 |
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|
166 |
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2005-08-26 16:30 chrisfen |
167 |
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|
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* src/UseTheForce/: doForces.F90, DarkSide/eam.F90, |
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DarkSide/gb.F90, DarkSide/shapes.F90, DarkSide/sticky.F90: added |
170 |
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some probably nonfunctional get*cut routines |
171 |
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|
172 |
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2005-08-26 15:34 chuckv |
173 |
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|
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* src/UseTheForce/DarkSide/eam.F90: Added eamType map to atid map. |
175 |
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|
176 |
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2005-08-26 11:36 gezelter |
177 |
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|
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* src/UseTheForce/doForces.F90: fixing some of the problems in the |
179 |
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interactionHash and gtypeCutoff routines |
180 |
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|
181 |
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2005-08-17 10:26 gezelter |
182 |
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|
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* src/UseTheForce/: doForces.F90, fCutoffPolicy.h, |
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DarkSide/simulation.F90: added fCutoffPolicy.h |
185 |
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|
186 |
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2005-08-11 16:04 gezelter |
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|
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* src/UseTheForce/: doForces.F90, notifyCutoffs.F90: breakage in |
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progress |
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|
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2005-08-10 14:17 gezelter |
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|
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* src/primitives/StuntDouble.hpp: putting spaceballs back where |
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they belong |
195 |
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|
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2005-08-09 17:33 gezelter |
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|
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* src/UseTheForce/DarkSide/LJ.F90: Complete rewrite of Lennard |
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Jones module |
200 |
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|
201 |
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2005-08-09 17:33 gezelter |
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|
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* src/UseTheForce/doForces.F90: Breaky Breaky BREAKY breaky breaky |
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|
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2005-08-09 14:40 chuckv |
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|
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* src/UseTheForce/doForces.F90: In process of re-write for group |
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based cutoff.... |
209 |
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|
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2005-07-29 14:38 gezelter |
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|
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* src/UseTheForce/doForces.F90: fixes in progress |
213 |
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|
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2005-07-29 12:34 tim |
215 |
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|
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* src/UseTheForce/doForces.F90: fix a bug which does not update |
217 |
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me_i and me_j correctly |
218 |
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|
219 |
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2005-07-28 17:12 chuckv |
220 |
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|
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* src/UseTheForce/: doForces.F90, notifyCutoffs.F90: Changed |
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cutoffs... Segfaults nicely now... |
223 |
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|
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2005-07-20 12:04 gezelter |
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|
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* configure, ac-tools/aclocal.m4: fixed ACX_MPI to ignore some text |
227 |
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error messages from pathscale compiler |
228 |
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|
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2005-07-13 11:48 tim |
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|
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* src/applications/staticProps/DensityPlot.cpp: std::bind2nd is in |
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<functional> |
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|
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2005-07-13 10:54 tim |
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|
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* src/: UseTheForce/fSwitchingFunction.h, |
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UseTheForce/mpiComponentPlan.h, |
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UseTheForce/DarkSide/fInteractionMap.h, brains/fSimulation.h, |
239 |
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io/BASS_interface.h, io/BASS_parse.c, io/BASS_parse.h, |
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io/BASSlex.l, io/BASSyacc.y, io/interface.c, io/make_nodes.c, |
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io/mpiBASS.c, io/mpiBASS.h, io/node_list.h, io/parse_tree.c, |
242 |
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io/parse_tree.h, math/MatVec3.c, utils/residentMem.c, |
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utils/simError.c, utils/simError.h: replace c++ style comment in c |
244 |
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files |
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|
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2005-07-03 15:53 chuckv |
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|
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* src/: UseTheForce/doForces.F90, UseTheForce/notifyCutoffs.F90, |
249 |
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UseTheForce/DarkSide/simulation.F90, utils/oopseMPI.F90: Added |
250 |
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subroutine to set cuttoff for Interaction map and function in |
251 |
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simulation.F90 to determine if a particular atype is present in a |
252 |
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simulation. |
253 |
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|
254 |
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2005-06-28 08:58 gezelter |
255 |
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|
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* src/UseTheForce/doForces.F90: [no log message] |
257 |
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|
258 |
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2005-06-27 17:21 chuckv |
259 |
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|
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* src/UseTheForce/doForces.F90: More breaking and destruction of |
261 |
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force code. Does not build at this point... |
262 |
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|
263 |
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2005-06-27 16:01 gezelter |
264 |
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|
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* src/: UseTheForce/doForces.F90, UseTheForce/DarkSide/atype.F90, |
266 |
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UseTheForce/DarkSide/fInteractionMap.h, |
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UseTheForce/DarkSide/interactions.F90, utils/definitions.F90: |
268 |
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Breaky breaky! |
269 |
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|
270 |
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2005-06-20 11:03 gezelter |
271 |
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|
272 |
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* samples/water/ssd/ssd.md, |
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src/applications/staticProps/DensityPlot.cpp: fixed a bug and ran a |
274 |
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simulation |
275 |
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|
276 |
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2005-06-13 13:25 tim |
277 |
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|
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* src/: applications/staticProps/DensityPlot.cpp, |
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applications/staticProps/DensityPlot.hpp, |
280 |
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applications/staticProps/SCDOrderParameter.cpp, |
281 |
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applications/staticProps/StaticProps.cpp, |
282 |
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io/AtomTypesSectionParser.cpp: working version of DensityPlot |
283 |
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|
284 |
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2005-05-31 17:31 chuckv |
285 |
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|
286 |
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* src/: brains/SimInfo.cpp, integrators/Velocitizer.cpp: Changes to |
287 |
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remove angular momentum. |
288 |
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|
289 |
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2005-05-31 12:34 chuckv |
290 |
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|
291 |
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* src/applications/nanoRodBuilder/nanorodBuilder.cpp: Fixed bug in |
292 |
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typo in nanorodBuilder. |
293 |
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|
294 |
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2005-05-30 09:01 chuckv |
295 |
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|
296 |
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* src/: applications/nanoRodBuilder/nanorodBuilder.cpp, |
297 |
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brains/SimInfo.cpp, brains/SimInfo.hpp, brains/Stats.cpp, |
298 |
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brains/Stats.hpp, integrators/Velocitizer.cpp, |
299 |
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integrators/Velocitizer.hpp: Added method to remove system angular |
300 |
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momentum to velocitizer and added method to calculate system |
301 |
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angular momentum to siminfo. |
302 |
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|
303 |
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2005-05-29 16:16 chrisfen |
304 |
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|
305 |
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* src/UseTheForce/DarkSide/: electrostatic.F90, sticky.F90: Removed |
306 |
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balance from the Darkside (files) |
307 |
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|
308 |
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2005-05-29 16:15 chrisfen |
309 |
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|
310 |
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* src/UseTheForce/doForces.F90: Removed balance from doForces |
311 |
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|
312 |
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2005-05-29 16:15 chrisfen |
313 |
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|
314 |
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* samples/water/tap/: tap.in, tap.md: Updated tap sample |
315 |
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|
316 |
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2005-05-29 16:15 chrisfen |
317 |
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|
318 |
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* samples/water/dimer/: Makefile, tap.in, tap.md: Included a tap |
319 |
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dimer for testing purposes |
320 |
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|
321 |
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2005-05-29 16:14 chrisfen |
322 |
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|
323 |
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* forceFields/DUFF2.frc: Re-entered the TIP4P-Ew water model. It |
324 |
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was apparently wiped earlier this month... |
325 |
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|
326 |
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2005-05-29 16:13 chrisfen |
327 |
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|
328 |
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* ChangeLog: ran make cvslog |
329 |
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|
330 |
|
2005-05-28 19:16 tim |
331 |
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|
332 |
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* src/visitors/: AtomNameVisitor.cpp, AtomNameVisitor.hpp: adding |