--- trunk/OOPSE/ChangeLog 2003/08/20 19:41:04 705 +++ trunk/OOPSE/ChangeLog 2003/08/28 21:09:47 736 @@ -1,3 +1,135 @@ +2003-08-27 14:23 tim + + * libmdtools/: Integrator.cpp, SimSetup.cpp, ZConstraint.cpp: fix + bug of MPI_Allreduce in ZConstraint, the MPITYPE is set to + MPI_DOUBLE, however, the corret type is MPI_INT. Therefore, when we + turn on the optimization flag, it causes a seg fault + +2003-08-27 11:25 gezelter + + * libmdtools/: calc_dipole_dipole.F90, calc_eam.F90, calc_gb.F90, + calc_reaction_field.F90, calc_sticky_pair.F90: More fixes for + stress tensor parallel bug. + +2003-08-27 11:16 tim + + * ChangeLog, libmdtools/DUFF.cpp, + libmdtools/calc_dipole_dipole.F90, libmdtools/calc_sticky_pair.F90: + fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90 + molMembershipList use global index instead of local index + +2003-08-26 15:37 tim + + * libmdtools/: Integrator.cpp, ZConstraint.cpp, do_Forces.F90, + mpiSimulation.cpp: set default force substraction policy to + PolicyByMass + +2003-08-26 15:29 tim + + * libmdtools/Integrator.cpp: [no log message] + +2003-08-26 15:13 mmeineke + + * utils/sysbuilder/bilayerSys.cpp: added define statemewnt to + Statwriter and Dumpwriter to handle files larger than 2 gb. + + commented out some print statements in Zconstraint + + hard coding some system init into bilayer.sys + +2003-08-26 15:12 mmeineke + + * libmdtools/: DumpWriter.cpp, StatWriter.cpp, ZConstraint.cpp: + added define statemewnt to Statwriter and Dumpwriter to handle + files larger than 2 gb. + + commented out some print statements in Zconstraint + +2003-08-26 15:02 tim + + * libmdtools/SimSetup.cpp: Use make_sprng_seed() to generate seed + and check the seed which is specified by user at least contains 9 + digits + +2003-08-26 13:32 mmeineke + + * libmdtools/DUFF.cpp: changed the Makefiel a litle. + + Fixed a bug in MPI_DUFF. The atom block type was not being properly + constucted in MPI. (The MPI struct had 6 doubles declared versus + the actual 11) + +2003-08-26 13:30 mmeineke + + * Makefile: changed the Makefiel a litle. + +2003-08-25 17:17 gezelter + + * utils/sysbuilder/Makefile: More FreeBSD fixes + +2003-08-25 16:51 gezelter + + * libBASS/BASSlex.l, libBASS/Makefile, libmdtools/Integrator.hpp, + libmdtools/Makefile, src/Makefile: [no log message] + +2003-08-22 15:04 mmeineke + + * libmdtools/: Integrator.cpp, ZConstraint.cpp: small bug fix on + frequency of output dumps. + +2003-08-20 17:23 tim + + * libBASS/Globals.hpp, libmdtools/SimInfo.hpp, + libmdtools/SimSetup.cpp, libmdtools/Thermo.cpp, + libmdtools/mpiSimulation.cpp: user can setup seed in bass file now, + if he does not specify any value for seed, oopse will take the + value of seconds of system time as seed + +2003-08-20 14:42 mmeineke + + * libmdtools/Atom.cpp, libmdtools/DUFF.cpp, + libmdtools/GhostBend.cpp, libmdtools/SRI.hpp, + libmdtools/SimSetup.cpp, libmdtools/SimState.cpp, + utils/sysbuilder/bilayerSys.cpp: updated the Changelog. + + added some bug fixes for setting the random number generator seed + value. + + fixed a bug where ghostbend atom b was not being set. ( recent bug + from SimState conversion) + +2003-08-20 14:41 mmeineke + + * libBASS/Globals.hpp: updated the Changelog. + + added some bug fixes for setting the random number generator seed + value. + +2003-08-20 14:41 mmeineke + + * ChangeLog: updated the Changelog. + +2003-08-20 14:11 tim + + * libBASS/Globals.cpp, libmdtools/DUFF.cpp, + libmdtools/GhostBend.cpp, libmdtools/SRI.hpp: bug fixed in ghost + bend class + +2003-08-20 10:13 mmeineke + + * utils/: Makefile, sysbuilder/Makefile: quick makefile fix, in + make links. added -f to ln -s. + +2003-08-20 09:50 tim + + * libmdtools/: ZConsWriter.cpp, ZConstraint.cpp: [no log message] + +2003-08-20 09:34 tim + + * libmdtools/: Integrator.hpp, SimSetup.cpp, ZConsWriter.cpp, + ZConstraint.cpp: reformmating ZConstraint and fixe bug of error msg + printing + 2003-08-18 15:59 chuckv * utils/sysbuilder/: MoLocator.cpp, MoLocator.hpp, bilayerSys.cpp,