--- trunk/OOPSE-2.0/ChangeLog 2005/09/16 23:04:47 2308 +++ trunk/OOPSE-2.0/ChangeLog 2005/09/18 20:45:38 2309 @@ -1,3 +1,332 @@ +2005-09-16 18:04 chuckv + + * src/io/: Globals.cpp, Globals.hpp: Added keywords for compressed + dump files. + +2005-09-16 16:07 chrisfen + + * src/: UseTheForce/doForces_interface.F90, + UseTheForce/doForces_interface.h, brains/SimInfo.cpp: xlf found a + bug that ifc missed... + +2005-09-16 15:36 chrisfen + + * src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90: + fixing some summation method issues + +2005-09-16 14:35 chrisfen + + * src/brains/SimInfo.cpp: fixed a capitalization error + +2005-09-16 14:34 chrisfen + + * src/UseTheForce/: fElectrostaticSummationMethod.h, + DarkSide/fElectrostaticSummationMethod.h: moved a header file + around + +2005-09-16 14:00 chrisfen + + * src/: UseTheForce/DarkSide/electrostatic_interface.F90, + brains/SimInfo.cpp, brains/SimInfo.hpp: it builds now, but there + are known issues - particularly with reaction field... + +2005-09-16 11:07 chrisfen + + * src/: UseTheForce/DarkSide/electrostatic.F90, brains/SimInfo.cpp, + io/Globals.cpp, io/Globals.hpp: some fixes but even more breaking + (cutting out the old way to do reaction field) + +2005-09-15 17:05 gezelter + + * src/UseTheForce/: doForces.F90, fCoulombicCorrection.h, + fElectrostaticSummationMethod.h, DarkSide/electrostatic.F90, + DarkSide/electrostatic_interface.F90, + DarkSide/electrostatic_interface.h: Working on adding WOLF + +2005-09-15 14:17 tim + + * src/io/DumpReader.cpp: Fix a bug in DumpReader in case readFrame + is called without calling getNFrames + +2005-09-15 08:47 chrisfen + + * src/UseTheForce/fCoulombicCorrection.h: forgot to add a header + +2005-09-14 21:48 chuckv + + * src/UseTheForce/doForces.F90: Fixed bug where gtypeMaxCutoff was + not initialized after creation. When maxval(gtypeMaxCutoff) was + called, the largest random garbage value was returned from the + array. + +2005-09-14 19:14 chrisfen + + * src/: brains/SimInfo.cpp, brains/SimInfo.hpp, io/Globals.cpp, + io/Globals.hpp: changes to include the coulombicCorrection selector + +2005-09-14 19:13 chrisfen + + * src/UseTheForce/DarkSide/: Makefile, electrostatic.F90, + reactionField.F90: added in the undamped wolf, in the process of + doing the damped wolf + +2005-09-14 19:13 chrisfen + + * src/UseTheForce/: doForces.F90, doForces_interface.F90, + doForces_interface.h, notifyCutoffs.F90: some changes to activate + the coulombicCorrection selector + +2005-09-14 19:11 chrisfen + + * samples/water/dimer/: cl.in, cl.md, water.md: just some testing + +2005-09-14 19:11 chrisfen + + * samples/argon/: 500.in, 500.md: Equilibrated the sample + +2005-09-14 19:10 chrisfen + + * forceFields/DUFF2.frc: re-added Cl- and Na+ + +2005-09-14 15:31 chuckv + + * src/UseTheForce/DarkSide/eam.F90: EAM now uses eamlist to lookup + eamAtypes instead of assuming a 1-1 correspondence to atypes. + +2005-09-14 15:28 gezelter + + * src/UseTheForce/doForces.F90: fix to put back calculation of r in + do_prepair + +2005-09-14 14:02 gezelter + + * src/UseTheForce/DarkSide/LJ.F90: fixed a bug in the + createMixingMap routine. It should now set doShift correctly + +2005-09-07 17:44 chuckv + + * src/UseTheForce/doForces.F90: Added nGroupsInRow for mpi build. + +2005-09-07 17:23 chuckv + + * src/UseTheForce/DarkSide/simParallel.F90: Added access to mpi + logical variables + +2005-09-07 17:08 gezelter + + * src/UseTheForce/doForces.F90: bugfix on the grouptype finding + algorithm + +2005-09-07 15:46 gezelter + + * src/: UseTheForce/doForces.F90, + UseTheForce/doForces_interface.F90, UseTheForce/notifyCutoffs.F90, + UseTheForce/notifyCutoffs_interface.F90, + UseTheForce/notifyCutoffs_interface.h, brains/SimInfo.cpp, + io/Globals.cpp, io/Globals.hpp: adding c-side interface to change + cutoff Policy + +2005-09-07 14:18 gezelter + + * src/UseTheForce/doForces.F90: Some bug hunting + +2005-09-07 14:18 gezelter + + * samples/argon/argonNVT.md: Just a longer test + +2005-09-06 12:32 chuckv + + * src/UseTheForce/doForces.F90: Added allocation for gtypeCutoffmap + etc.. + +2005-09-01 17:56 gezelter + + * src/UseTheForce/doForces.F90: initialized atomTypeMaxCutoff(i) to + zero + +2005-09-01 15:17 gezelter + + * src/UseTheForce/: doForces.F90, doForces_interface.F90: wrote + createGtypeCutoffMap + +2005-08-30 13:23 chrisfen + + * src/: UseTheForce/doForces.F90, + UseTheForce/doForces_interface.F90, + UseTheForce/doForces_interface.h, + UseTheForce/DarkSide/electrostatic.F90, + UseTheForce/DarkSide/gb.F90, brains/SimInfo.cpp, + brains/fSimulation.h, io/Globals.cpp, io/Globals.hpp: made some + changes for implementing the wolf potential + +2005-08-26 17:39 chrisfen + + * src/UseTheForce/DarkSide/eam.F90: updated getEAMCut + +2005-08-26 16:30 chrisfen + + * src/UseTheForce/: doForces.F90, DarkSide/eam.F90, + DarkSide/gb.F90, DarkSide/shapes.F90, DarkSide/sticky.F90: added + some probably nonfunctional get*cut routines + +2005-08-26 15:34 chuckv + + * src/UseTheForce/DarkSide/eam.F90: Added eamType map to atid map. + +2005-08-26 11:36 gezelter + + * src/UseTheForce/doForces.F90: fixing some of the problems in the + interactionHash and gtypeCutoff routines + +2005-08-17 10:26 gezelter + + * src/UseTheForce/: doForces.F90, fCutoffPolicy.h, + DarkSide/simulation.F90: added fCutoffPolicy.h + +2005-08-11 16:04 gezelter + + * src/UseTheForce/: doForces.F90, notifyCutoffs.F90: breakage in + progress + +2005-08-10 14:17 gezelter + + * src/primitives/StuntDouble.hpp: putting spaceballs back where + they belong + +2005-08-09 17:33 gezelter + + * src/UseTheForce/DarkSide/LJ.F90: Complete rewrite of Lennard + Jones module + +2005-08-09 17:33 gezelter + + * src/UseTheForce/doForces.F90: Breaky Breaky BREAKY breaky breaky + +2005-08-09 14:40 chuckv + + * src/UseTheForce/doForces.F90: In process of re-write for group + based cutoff.... + +2005-07-29 14:38 gezelter + + * src/UseTheForce/doForces.F90: fixes in progress + +2005-07-29 12:34 tim + + * src/UseTheForce/doForces.F90: fix a bug which does not update + me_i and me_j correctly + +2005-07-28 17:12 chuckv + + * src/UseTheForce/: doForces.F90, notifyCutoffs.F90: Changed + cutoffs... Segfaults nicely now... + +2005-07-20 12:04 gezelter + + * configure, ac-tools/aclocal.m4: fixed ACX_MPI to ignore some text + error messages from pathscale compiler + +2005-07-13 11:48 tim + + * src/applications/staticProps/DensityPlot.cpp: std::bind2nd is in + + +2005-07-13 10:54 tim + + * src/: UseTheForce/fSwitchingFunction.h, + UseTheForce/mpiComponentPlan.h, + UseTheForce/DarkSide/fInteractionMap.h, brains/fSimulation.h, + io/BASS_interface.h, io/BASS_parse.c, io/BASS_parse.h, + io/BASSlex.l, io/BASSyacc.y, io/interface.c, io/make_nodes.c, + io/mpiBASS.c, io/mpiBASS.h, io/node_list.h, io/parse_tree.c, + io/parse_tree.h, math/MatVec3.c, utils/residentMem.c, + utils/simError.c, utils/simError.h: replace c++ style comment in c + files + +2005-07-03 15:53 chuckv + + * src/: UseTheForce/doForces.F90, UseTheForce/notifyCutoffs.F90, + UseTheForce/DarkSide/simulation.F90, utils/oopseMPI.F90: Added + subroutine to set cuttoff for Interaction map and function in + simulation.F90 to determine if a particular atype is present in a + simulation. + +2005-06-28 08:58 gezelter + + * src/UseTheForce/doForces.F90: [no log message] + +2005-06-27 17:21 chuckv + + * src/UseTheForce/doForces.F90: More breaking and destruction of + force code. Does not build at this point... + +2005-06-27 16:01 gezelter + + * src/: UseTheForce/doForces.F90, UseTheForce/DarkSide/atype.F90, + UseTheForce/DarkSide/fInteractionMap.h, + UseTheForce/DarkSide/interactions.F90, utils/definitions.F90: + Breaky breaky! + +2005-06-20 11:03 gezelter + + * samples/water/ssd/ssd.md, + src/applications/staticProps/DensityPlot.cpp: fixed a bug and ran a + simulation + +2005-06-13 13:25 tim + + * src/: applications/staticProps/DensityPlot.cpp, + applications/staticProps/DensityPlot.hpp, + applications/staticProps/SCDOrderParameter.cpp, + applications/staticProps/StaticProps.cpp, + io/AtomTypesSectionParser.cpp: working version of DensityPlot + +2005-05-31 17:31 chuckv + + * src/: brains/SimInfo.cpp, integrators/Velocitizer.cpp: Changes to + remove angular momentum. + +2005-05-31 12:34 chuckv + + * src/applications/nanoRodBuilder/nanorodBuilder.cpp: Fixed bug in + typo in nanorodBuilder. + +2005-05-30 09:01 chuckv + + * src/: applications/nanoRodBuilder/nanorodBuilder.cpp, + brains/SimInfo.cpp, brains/SimInfo.hpp, brains/Stats.cpp, + brains/Stats.hpp, integrators/Velocitizer.cpp, + integrators/Velocitizer.hpp: Added method to remove system angular + momentum to velocitizer and added method to calculate system + angular momentum to siminfo. + +2005-05-29 16:16 chrisfen + + * src/UseTheForce/DarkSide/: electrostatic.F90, sticky.F90: Removed + balance from the Darkside (files) + +2005-05-29 16:15 chrisfen + + * src/UseTheForce/doForces.F90: Removed balance from doForces + +2005-05-29 16:15 chrisfen + + * samples/water/tap/: tap.in, tap.md: Updated tap sample + +2005-05-29 16:15 chrisfen + + * samples/water/dimer/: Makefile, tap.in, tap.md: Included a tap + dimer for testing purposes + +2005-05-29 16:14 chrisfen + + * forceFields/DUFF2.frc: Re-entered the TIP4P-Ew water model. It + was apparently wiped earlier this month... + +2005-05-29 16:13 chrisfen + + * ChangeLog: ran make cvslog + 2005-05-28 19:16 tim * src/visitors/: AtomNameVisitor.cpp, AtomNameVisitor.hpp: adding