--- trunk/OOPSE/ChangeLog 2004/01/05 21:00:05 894 +++ trunk/OOPSE/ChangeLog 2004/01/12 20:37:59 926 @@ -1,3 +1,91 @@ +2004-01-10 04:46 tim + + * ChangeLog, libmdtools/DumpWriter.cpp: tagub is not a bug. Just + roll it back fix a bug of copying string to a pointer Still have + Seg fault, it looks like a random MPI seg fault in totalview + +2004-01-09 21:15 tim + + * libmdtools/DumpWriter.cpp: Fix a bug of declaration of tagub + +2004-01-09 15:29 gezelter + + * libmdtools/DumpWriter.cpp: New DumpWriter (Attempt #4) + +2004-01-08 17:25 chuckv + + * libmdtools/DumpWriter.cpp: A work in progress... + +2004-01-08 13:59 gezelter + + * libmdtools/DumpWriter.cpp: null terminate some strings just in + case + +2004-01-08 13:13 mmeineke + + * libmdtools/InitializeFromFile.cpp: refixed the NVT readin XS + state bug. + +2004-01-08 13:05 gezelter + + * libmdtools/DumpWriter.cpp: added strncpy to DumpWriter + +2004-01-08 12:57 mmeineke + + * libmdtools/InitializeFromFile.cpp: fixed the restart from NVT + exstended state bug + +2004-01-08 12:40 gezelter + + * libmdtools/DumpWriter.cpp: First Stab at fixing DumpWriter + +2004-01-08 10:44 mmeineke + + * libmdtools/InitializeFromFile.cpp: added support for the ignore + XS state info flag + +2004-01-07 14:26 tim + + * libmdtools/DumpWriter.cpp, libmdtools/InitializeFromFile.cpp, + samples/argon/argon.bass, samples/water/ssd.bass: Fixed a bug of + sending message from master node to itself in DumpWriter.cpp and + InitializeFromFile.cpp + +2004-01-06 14:49 chuckv + + * libmdtools/: calc_dipole_dipole.F90, calc_reaction_field.F90: + performance fixes in the dipole dipole and reaction field code + +2004-01-06 13:54 chuckv + + * libmdtools/: calc_LJ_FF.F90, do_Forces.F90: Making do_Forces a + little more sane + +2004-01-05 17:49 chuckv + + * libmdtools/: calc_LJ_FF.F90, calc_dipole_dipole.F90, + calc_eam.F90, calc_gb.F90, calc_reaction_field.F90, + calc_sticky_pair.F90, do_Forces.F90: Attempting to increase + performance by reducing spurious function calls + +2004-01-05 17:18 chuckv + + * libmdtools/do_Forces.F90: mangling forces even further + +2004-01-05 17:18 chuckv + + * configure, ac-tools/configure.in: mpich mucking + +2004-01-05 17:12 chuckv + + * libmdtools/do_Forces.F90: mangled do_forces... + +2004-01-05 16:00 chuckv + + * ChangeLog, ac-tools/configure.in, libmdtools/atype_module.F90, + libmdtools/do_Forces.F90: Added bitmask to do_forces property + lookup + 2003-12-29 14:56 chuckv * samples/metals/Au.bass, third-party/mt19937ar.c: Added @@ -447,15 +535,24 @@ 2003-10-10 12:10 mmeineke - * staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, - CorrWrap.hpp, GofR.cpp, Makefile.in, PairCorrList.cpp, - PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, - staticProps.cpp: removed the props directory, and moved everything - over to staticProps + * props/AllCorr.cpp, props/AllCorr.hpp, props/CorrWrap.cpp, + props/CorrWrap.hpp, props/GofR.cpp, props/PairCorrList.cpp, + props/PairCorrList.hpp, props/PairCorrType.cpp, + props/PairCorrType.hpp, props/staticProps.cpp, + staticProps/AllCorr.cpp, staticProps/AllCorr.hpp, + staticProps/CorrWrap.cpp, staticProps/CorrWrap.hpp, + staticProps/GofR.cpp, staticProps/Makefile.in, + staticProps/PairCorrList.cpp, staticProps/PairCorrList.hpp, + staticProps/PairCorrType.cpp, staticProps/PairCorrType.hpp, + staticProps/staticProps.cpp: removed the props directory, and moved + everything over to staticProps 2003-10-09 17:09 mmeineke - * libmdtools/Atom.hpp: Contiuned work on staticProps. should be in + * libmdtools/Atom.hpp, props/AllCorr.cpp, props/AllCorr.hpp, + props/CorrWrap.cpp, props/CorrWrap.hpp, props/GofR.cpp, + props/PairCorrType.cpp, props/PairCorrType.hpp, + props/staticProps.cpp: Contiuned work on staticProps. should be in a position where it will compile and run first runs. 2003-10-04 13:46 chuckv @@ -474,6 +571,18 @@ 2003-10-03 17:02 mmeineke + * props/: AllCorr.cpp, AllCorr.hpp, PairCorrList.cpp, + PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, + staticProps.cpp: changed the formating ogf the error statements in + simError + + added a function to get the maxCutoff + + near completion of the staticProps code. still needs the pair loop, + and the loop to allocate and read each frame. + +2003-10-03 17:02 mmeineke + * libmdtools/SimInfo.hpp: changed the formating ogf the error statements in simError @@ -484,6 +593,13 @@ * libBASS/simError.c: changed the formating ogf the error statements in simError +2003-10-02 17:06 mmeineke + + * props/: AllCorr.cpp, AllCorr.hpp, PairCorrList.cpp, + PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, + staticProps.cpp: finishing up the constructs needed to get this + program up and running + 2003-09-30 11:00 mmeineke * configure, ac-tools/aclocal.m4, ac-tools/configure.in: changed @@ -639,6 +755,11 @@ libmdtools/Thermo.hpp, libmdtools/ZConstraint.cpp, utils/sysbuilder/bilayerSys.cpp: add conserved quantity to statWriter fix bug of vector wrapping at NPTi + +2003-09-12 15:51 mmeineke + + * props/: AllCorr.cpp, AllCorr.hpp, GofR.cpp, PairCorrType.cpp, + PairCorrType.hpp: added AllCorr. It eill still need some work 2003-09-12 11:20 gezelter @@ -649,6 +770,18 @@ * ChangeLog: Entered changes for configure into ChangeLog +2003-09-10 16:28 mmeineke + + * props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added more + work on getting gofR working. + +2003-09-09 16:50 mmeineke + + * props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added the + beginings of the GofR pair correlation. + + added identification of identI in matchI. + 2003-09-09 15:35 mmeineke * libmdtools/: Integrator.cpp, Integrator.hpp, NPTxym.cpp, @@ -723,6 +856,12 @@ libmdtools/GenericData.hpp, libmdtools/SimSetup.cpp, libmdtools/ZConstraint.cpp: Added: check uniqueness of molIndex +2003-08-28 11:59 mmeineke + + * props/: PairCorrType.cpp, PairCorrType.hpp, staticProps.cpp: + added the first functional parts of the PairCorrType Abstract + classes. + 2003-08-27 14:23 tim * libmdtools/: Integrator.cpp, SimSetup.cpp, ZConstraint.cpp: fix @@ -993,6 +1132,13 @@ libmdtools/do_Forces.F90, libmdtools/neighborLists.F90, samples/metals/Au.bass: EAM works...... Neighbor list also works..... + +2003-08-08 13:32 mmeineke + + * props/: frameCount.c, frameCount.h, props.cpp, staticProps.cpp: + moved frameCount's functionality into DumpReader. also split props + into staticProps and dynamicProps. (currently only have + staticProps) 2003-08-08 12:48 mmeineke @@ -1050,8 +1196,9 @@ 2003-07-29 11:32 mmeineke * libmdtools/DumpReader.cpp, libmdtools/ReadWrite.hpp, - libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/Makefile: - working on the props code + libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, + props/frameCount.c, props/frameCount.h, props/props.cpp, + src/Makefile: working on the props code 2003-07-29 11:32 mmeineke @@ -2188,17 +2335,27 @@ 2003-03-24 20:07 gezelter - * samples/Makefile: moving tests to samples + * samples/Makefile, tests/Makefile: moving tests to samples 2003-03-24 20:06 gezelter - * samples/: alkane/Makefile, alkane/alkanes.mdl, - alkane/butane.bass, alkane/init_butane.eor, argon/Makefile, - argon/argon.bass, argon/init_argon.eor, argon/lj.mdl, - lipid/5x5.bass, lipid/Makefile, lipid/init_5x5.eor, - lipid/lipid.mdl, lipid/water.mdl, water/Makefile, - water/init_ssd.eor, water/ssd.bass, water/water.mdl: moved tests to - samples + * samples/alkane/Makefile, samples/alkane/alkanes.mdl, + samples/alkane/butane.bass, samples/alkane/init_butane.eor, + samples/argon/Makefile, samples/argon/argon.bass, + samples/argon/init_argon.eor, samples/argon/lj.mdl, + samples/lipid/5x5.bass, samples/lipid/Makefile, + samples/lipid/init_5x5.eor, samples/lipid/lipid.mdl, + samples/lipid/water.mdl, samples/water/Makefile, + samples/water/init_ssd.eor, samples/water/ssd.bass, + samples/water/water.mdl, tests/alkane/Makefile, + tests/alkane/alkanes.mdl, tests/alkane/butane.bass, + tests/alkane/init_butane.eor, tests/argon/Makefile, + tests/argon/argon.bass, tests/argon/init_argon.eor, + tests/argon/lj.mdl, tests/lipid/5x5.bass, tests/lipid/Makefile, + tests/lipid/init_5x5.eor, tests/lipid/lipid.mdl, + tests/lipid/water.mdl, tests/water/Makefile, + tests/water/init_ssd.eor, tests/water/ssd.bass, + tests/water/water.mdl: moved tests to samples 2003-03-24 19:51 gezelter @@ -2206,7 +2363,9 @@ 2003-03-24 19:46 gezelter - * ac-tools/Make.conf.in: Added makefiles in tests directories + * ac-tools/Make.conf.in, tests/Makefile, tests/alkane/Makefile, + tests/argon/Makefile, tests/lipid/Makefile, tests/water/Makefile: + Added makefiles in tests directories 2003-03-24 16:55 gezelter @@ -2223,6 +2382,22 @@ * libmdtools/: Atom.hpp, ForceFields.cpp, SimInfo.cpp, do_Forces.F90: little bug fixes here and there +2003-03-24 11:04 mmeineke + + * tests/argon/: argon.bass, init_argon.eor, lj.mdl: added an argon + test simulation + +2003-03-24 11:02 mmeineke + + * tests/: lipid/5x5.bass, lipid/init_5x5.eor, lipid/lipid.mdl, + lipid/water.mdl, water/init_ssd.eor, water/ssd.bass, + water/water.mdl: [no log message] + +2003-03-24 11:02 mmeineke + + * tests/alkane/: alkanes.mdl, butane.bass, init_butane.eor: added + some test bass files for experimenting with + 2003-03-24 10:26 mmeineke * libmdtools/: ForceFields.cpp, f_verlet_constrained.F90: fixed bug