[ViewVC] Diff of: group/trunk/OOPSE/ChangeLog

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 760 by gezelter, Fri Sep 12 16:20:05 2003 UTC vs.
Revision 926 by tim, Mon Jan 12 20:37:59 2004 UTC

-+
+-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
-+
-+
+-01-09 21:15  tim
-+
-+
+        * libmdtools/DumpWriter.cpp: Fix a bug of declaration of tagub
-+
-+
+-01-09 15:29  gezelter
-+
-+
+        * libmdtools/DumpWriter.cpp: New DumpWriter (Attempt #4)
-+
-+
+-01-08 17:25  chuckv
-+
-+
+        * libmdtools/DumpWriter.cpp: A work in progress...
-+
-+
+-01-08 13:59  gezelter
-+
-+
+        * libmdtools/DumpWriter.cpp: null terminate some strings just in
-+
+        case
-+
-+
+-01-08 13:13  mmeineke
-+
-+
+        * libmdtools/InitializeFromFile.cpp: refixed the NVT readin XS
-+
+        state bug.
-+
-+
+-01-08 13:05  gezelter
-+
-+
+        * libmdtools/DumpWriter.cpp: added strncpy to DumpWriter
-+
-+
+-01-08 12:57  mmeineke
-+
-+
+        * libmdtools/InitializeFromFile.cpp: fixed the restart from NVT
-+
+        exstended state bug
-+
-+
+-01-08 12:40  gezelter
-+
-+
+        * libmdtools/DumpWriter.cpp: First Stab at fixing DumpWriter
-+
-+
+-01-08 10:44  mmeineke
-+
-+
+        * libmdtools/InitializeFromFile.cpp: added support for the ignore
-+
+        XS state info  flag
-+
-+
+-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
-+
-+
+-01-06 14:49  chuckv
-+
-+
+        * libmdtools/: calc_dipole_dipole.F90, calc_reaction_field.F90:
-+
+        performance fixes in the dipole dipole and reaction field code
-+
-+
+-01-06 13:54  chuckv
-+
-+
+        * libmdtools/: calc_LJ_FF.F90, do_Forces.F90: Making do_Forces a
-+
+        little more sane
-+
-+
+-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
-+
-+
+-01-05 17:18  chuckv
-+
-+
+        * libmdtools/do_Forces.F90: mangling forces even further
-+
-+
+-01-05 17:18  chuckv
-+
-+
+        * configure, ac-tools/configure.in: mpich mucking
-+
-+
+-01-05 17:12  chuckv
-+
-+
+        * libmdtools/do_Forces.F90: mangled do_forces...
-+
-+
+-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
-+
-+
+-12-29 14:56  chuckv
-+
-+
+        * samples/metals/Au.bass, third-party/mt19937ar.c: Added
-+
+        third-party directory for code not written by us. Also added
-+
+        Mersenne Twister random number generator code. This will eventually
-+
+        replace sprng as the random number generator used by OOPSE.
-+
-+
+-12-22 16:26  chuckv
-+
-+
+        * libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp,
-+
+        libmdtools/mdProfile.cpp, libmdtools/timing.F90, src/oopse.cpp:
-+
+        Fixes to profile code.
-+
-+
+-12-19 15:36  mmeineke
-+
-+
+        * libmdtools/: Makefile.in, do_Forces.F90, mdProfile.cpp,
-+
+        timing.F90, timing.f90: More profiling fixes.
-+
-+
+-12-19 15:19  chuckv
-+
-+
+        * libmdtools/timing.f90: Another change for MPI in timing.
-+
-+
+-12-19 15:17  chuckv
-+
-+
+        * libmdtools/timing.f90: Small update to timing in MPI
-+
-+
+-12-19 13:53  mmeineke
-+
-+
+        * libmdtools/mdProfile.cpp, src/oopse.cpp, src/oose.cpp: the
-+
+        profiling commands work now. Will start adding PROFILE ifdefs into
-+
+        the code
-+
-+
+-12-19 12:25  mmeineke
-+
-+
+        * libmdtools/: Makefile.in, do_Forces.F90, mdProfile.cpp: added
-+
+        some profiling routines
-+
-+
+-12-19 10:12  mmeineke
-+
-+
+        * utils/sysbuilder/randomBilayer.cpp: working on adding GofRtheta
-+
+        and GofRomega
-+
-+
+        additional work on randomBilayer
-+
-+
+-12-19 10:12  mmeineke
-+
-+
+        * staticProps/: AllCorr.cpp, GofRomega.cpp, GofRtheta.cpp,
-+
+        PairCorrList.hpp, staticProps.cpp: working on adding GofRtheta and
-+
+        GofRomega
-+
-+
+-12-18 16:47  mmeineke
-+
-+
+        * libmdtools/: Makefile.in, mdProfile.cpp, mdProfile.hpp: added
-+
+        some profile functionality
-+
-+
+-12-18 15:46  chuckv
-+
-+
+        * libmdtools/: do_Forces.F90, mpiSimulation_module.F90, timing.f90:
-+
+        Added functions for simple profiling in fortran.
-+
-+
+-12-17 15:13  chuckv
-+
-+
+        * libmdtools/calc_eam.F90, libmdtools/mpiSimulation_module.F90,
-+
+        samples/metals/init_au.in: Fixed bug in parallel EAM. rho_row and
-+
+        rho_col were scattered into the same array. Unfortunately, MPI
-+
+        zeros the array between scatters so half of the sum was being lost.
-+
+        Fixed by added a temp array for column scatter, then sum loop over
-+
+        nlocal.
-+
-+
+-12-16 15:49  mmeineke
-+
-+
+        * staticProps/: GofRomega.cpp, GofRtheta.cpp, Makefile.in,
-+
+        PairCorrType.cpp, PairCorrType.hpp: finished gofRtheta and added
-+
+        gofRomega. both need to be debugged and tested.
-+
-+
+-12-12 10:42  gezelter
-+
-+
+        * configure, ac-tools/aclocal.m4, ac-tools/configure.in,
-+
+        libmdtools/Atom.hpp, libmdtools/DirectionalAtom.cpp: Changes for
-+
+        gradients (to do minimizations)
-+
-+
+-12-12 10:33  mmeineke
-+
-+
+        * utils/sysbuilder/randomBilayer.hpp:  removed the randombilayer
-+
+        header
-+
-+
+-12-10 11:52  mmeineke
-+
-+
+        * utils/sysbuilder/: Makefile.in, bilayerSys.cpp, bilayerSys.hpp,
-+
+        randomBilayer.cpp, randomBilayer.hpp: edited the makefile to add
-+
+        randomBilayer to the build. Also move the random bilayer builder
-+
+        from bilayerSys to randomBilayer
-+
-+
+-11-25 10:44  mmeineke
-+
-+
+        * forceFields/: DUFF.frc, backup.DUFF.frc: backed up the old
-+
+        DUFF.frc to backup.DUFF.frc alte4red masses and epsilons of TB2 and
-+
+        TB3 in DUFF.frc
-+
-+
+-11-21 15:09  mmeineke
-+
-+
+        * libmdtools/InitializeFromFile.cpp, libmdtools/SimInfo.cpp,
-+
+        utils/sysbuilder/latticeBilayer.cpp: added a more verbose error
-+
+        message in SimInfo. Added a more informative error message in
-+
+        InitializeFromFile
-+
-+
+-11-21 15:07  mmeineke
-+
-+
+        * staticProps/: GofRtheta.cpp, PairCorrType.hpp: begun work on add
-+
+        ing in the GofR,CosTheta
-+
-+
+-11-21 14:31  chrisfen
-+
-+
+        * libmdtools/: SimInfo.cpp, do_Forces.F90, neighborLists.F90: Fixed
-+
+        a bug in SimInfo ordering of radii
-+
-+
+-11-11 12:20  mmeineke
-+
-+
+        * libmdtools/SimInfo.cpp: added a routine to SimInfo.cpp to inline
-+
+        a min function.
-+
-+
+-11-10 16:50  mmeineke
-+
-+
+        * libmdtools/: EAM_FF.cpp, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp:
-+
+        reordered the rcut/ecr/boxSize initialization
-+
-+
+        removed the rcut/ecr shrink and grow algorithm. the simulation will
-+
+        now exit when it runs into rcut or ecr.
-+
-+
+-11-07 16:46  chuckv
-+
-+
+        * libmdtools/: Makefile.in, mpiSimulation_module.F90,
-+
+        oopseMPI_module.F90: Added support for compiling fortran without
-+
+        use of mpich modules. We use mpif.h instead.:
-+
-+
+-11-07 12:09  mmeineke
-+
-+
+        * libmdtools/: Integrator.hpp, NPT.cpp, NPTf.cpp, NPTi.cpp,
-+
+        NPTxyz.cpp: moved the velocity scale matrix calculation outside of
-+
+        the atom loop in the NPT family of integrators.
-+
-+
+-11-06 17:01  mmeineke
-+
-+
+        * libBASS/Globals.cpp, libBASS/Globals.hpp, libmdtools/Make.dep,
-+
+        libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp,
-+
+        libmdtools/NVT.cpp, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
-+
+        libmdtools/SimSetup.cpp, utils/sysbuilder/Make.dep,
-+
+        utils/sysbuilder/latticeBilayer.cpp: added the following parameters
-+
+        to BASS:    * useInitialExtendedSystemState    * orthoBoxTolerance
-+
+          * useIntiTime => useInitialTime
-+
-+
+-11-06 14:24  mmeineke
-+
-+
+        * libBASS/: BASS_parse.c, BASSlex.l, BASSyacc.y, interface.c,
-+
+        make_nodes.c, make_nodes.h, parse_interface.h, parse_tree.c,
-+
+        parse_tree.h: fixed the includes in the Make.dep
-+
-+
+-11-06 14:11  mmeineke
-+
-+
+        * libmdtools/: Makefile.in, NPTf.cpp, NPTi.cpp, NPTxyz.cpp,
-+
+        NVT.cpp, SimInfo.cpp, Thermo.cpp: did a merge by hand from the
-+
+        new-templateless branch to the main trunk.
-+
-+
+        bug Fixes include:   * fixed the switching function from ortho to
-+
+        non-ortho box.           !!!!! THis was responsible for all of the
-+
+        sudden deaths we saw.    * some formating in the string when we
-+
+        write out the extended system state.    * added NPT.cpp to the
-+
+        makefile.in
-+
-+
+-11-06 13:20  mmeineke
-+
-+
+        * libmdtools/: Integrator.cpp, Makefile.in, NPT.cpp, NPTf.cpp,
-+
+        SimInfo.cpp, Thermo.cpp, do_Forces.F90: fixed the "Sudden Death"
-+
+        bug.    The box was not switching between orthorhombic and
-+
+        non-orthorhombic wrapping correctly.         we added a fabs() to
-+
+        the check.which should fix it.
-+
-+
+-11-05 14:16  mmeineke
-+
-+
+        * libmdtools/AbstractClasses.hpp, libmdtools/DumpReader.cpp,
-+
+        libmdtools/GenericData.cpp, libmdtools/GenericData.hpp,
-+
+        libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp,
-+
+        libmdtools/Integrator.hpp, libmdtools/Make.dep, libmdtools/NPT.cpp,
-+
+        libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp,
-+
+        libmdtools/NVT.cpp, libmdtools/SimInfo.hpp,
-+
+        libmdtools/SimSetup.cpp, samples/water/ssd.bass, src/Make.dep,
-+
+        utils/sysbuilder/Make.dep, utils/sysbuilder/latticeBilayer.cpp:
-+
+        some work on trying to find the compression bug
-+
-+
+-11-03 17:07  mmeineke
-+
-+
+        * libmdtools/: DumpReader.cpp, GenericData.cpp, GenericData.hpp,
-+
+        InitializeFromFile.cpp, Integrator.hpp, Make.dep, NPT.cpp,
-+
+        NPTf.cpp, NPTi.cpp, NPTxyz.cpp, NVT.cpp, SimInfo.cpp, SimInfo.hpp,
-+
+        SimSetup.cpp, SimSetup.hpp: begun work on removing templates and
-+
+        most of standard template library from OOPSE.
-+
-+
+-10-31 16:06  mmeineke
-+
-+
+        * libmdtools/: AllIntegrator.hpp, Integrator.cpp, Integrator.hpp,
-+
+        Makefile.in, NPT.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp, NVT.cpp,
-+
+        SimSetup.cpp: started work on template removal.
-+
-+
+-10-31 13:28  mmeineke
-+
-+
+        * libmdtools/: DumpReader.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp:
-+
+        added template stuff to the Maikefile template
-+
-+
+        little changes to some printf format statements
-+
-+
+-10-31 13:28  mmeineke
-+
-+
+        * libBASS/Makefile.in: added template stuff to the Maikefile
-+
+        template
-+
-+
+-10-30 13:59  gezelter
-+
-+
+        * libmdtools/: SimInfo.cpp, SimInfo.hpp, SimSetup.cpp,
-+
+        do_Forces.F90, neighborLists.F90, notifyCutoffs.F90: bug fixes for
-+
+        rList problems
-+
-+
+-10-30 09:11  gezelter
-+
-+
+        * libmdtools/neighborLists.F90: Fixed bug that size(q0) was being
-+
+        queried before q0 was allocated.
-+
-+
+-10-29 15:41  mmeineke
-+
-+
+        * libmdtools/: ForceFields.cpp, Integrator.cpp, Integrator.hpp,
-+
+        SimInfo.cpp, SimSetup.cpp, calc_dipole_dipole.F90,
-+
+        calc_sticky_pair.F90, do_Forces.F90: fixed a stdlib.h include error
-+
+        in bass.l
-+
-+
+        fixed a little bug in the first time step, regarding the setting of
-+
+        ecr and est in fortran
-+
-+
+-10-29 15:40  mmeineke
-+
-+
+        * libBASS/BASSlex.l: fixed a stdlib.h include error
-+
-+
+-10-29 12:55  mmeineke
-+
-+
+        * libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp,
-+
+        SimInfo.hpp, SimSetup.cpp, do_Forces.F90: som efixes to the way
-+
+        rcut is setup, as well as additional debugging comments.
-+
-+
+-10-29 09:28  gezelter
-+
-+
+        * configure, ac-tools/configure.in, libBASS/Makefile.in,
-+
+        libmdtools/Makefile.in, src/Makefile.in: C++ compatibility for
-+
+        templates
-+
-+
+-10-28 22:16  gezelter
-+
-+
+        * src/Makefile.in: Refixed broken makefile
-+
-+
+-10-28 22:06  gezelter
-+
-+
+        * configure, ac-tools/aclocal.m4, src/Makefile.in: compatibility
-+
+        fixes
-+
-+
+-10-28 19:19  tim
-+
-+
+        * ChangeLog, libmdtools/AbstractClasses.hpp,
-+
+        libmdtools/DumpWriter.cpp, libmdtools/GenericData.hpp,
-+
+        libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp,
-+
+        libmdtools/Integrator.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp,
-+
+        libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp,
-+
+        libmdtools/ReadWrite.hpp, samples/argon/argon.bass,
-+
+        samples/water/ssd.bass: add chi and eta to the comment line of dump
-+
+        file.
-+
-+
+-10-28 17:25  mmeineke
-+
-+
+        * libmdtools/: ForceFields.hpp, SimInfo.hpp,
-+
+        fortranWrapDefines.hpp, fortranWrappers.cpp, fortranWrappers.hpp,
-+
+        mpiComponentPlan.h, mpiSimulation.hpp: did a complete overhaul of
-+
+        how c calls fortran. All function pointers and fortran calls are
-+
+        rigidly typecast now.
-+
-+
+-10-28 15:42  gezelter
-+
-+
+        * staticProps/Makefile.in, utils/sysbuilder/Makefile.in:
-+
+        Portability fixes
-+
-+
+-10-28 15:09  gezelter
-+
-+
+        * libmdtools/calc_LJ_FF.F90, libmdtools/do_Forces.F90,
-+
+        libmdtools/fForceField.h, libmdtools/mpiSimulation_module.F90,
-+
+        src/Makefile.in: Compatibility fixes
-+
-+
+-10-28 12:08  mmeineke
-+
-+
+        * libmdtools/: AbstractClasses.hpp, Integrator.hpp, Makefile.in:
-+
+        started work on template removal
-+
-+
+-10-28 12:04  gezelter
-+
-+
+        * libmdtools/: fortranWrappers.cpp, fortranWrappers.hpp: started
-+
+        trying to understand extern "C" stuff for pointers
-+
-+
+-10-28 11:20  gezelter
-+
-+
+        * libmdtools/: InitializeFromFile.cpp, ReadWrite.hpp,
-+
+        ZConsWriter.cpp, ZConstraint.cpp: fixes for compatibility
-+
-+
+-10-28 11:03  gezelter
-+
-+
+        * libmdtools/: Atom.hpp, BendExtensions.cpp, DUFF.cpp,
-+
+        DipoleTestFF.cpp, DirectionalAtom.cpp, DumpReader.cpp,
-+
+        DumpWriter.cpp, EAM_FF.cpp, Exclude.cpp, ForceFields.cpp,
-+
+        ForceFields.hpp, InitializeFromFile.cpp, Integrator.cpp, LJFF.cpp,
-+
+        Makefile.in, Molecule.cpp, NPT.cpp, NPTf.cpp, NPTi.cpp, NPTxyz.cpp,
-+
+        ReadWrite.hpp, SimInfo.cpp, SimSetup.cpp, SimState.cpp,
-+
+        StatWriter.cpp, Thermo.cpp, TraPPE_ExFF.cpp, ZConstraint.cpp,
-+
+        calc_LJ_FF.F90, do_Forces.F90, fortranWrappers.cpp,
-+
+        mpiSimulation.cpp, randomSPRNG.cpp: replace c++ header stuff with
-+
+        more portable c header stuff Also, mod file fixes and portability
-+
+        changes Some fortran changes will need to be reversed.
-+
-+
+-10-28 11:03  gezelter
-+
-+
+        * libBASS/: AtomStamp.cpp, BASS_interface.cpp, Component.cpp,
-+
+        Globals.cpp, Globals.hpp, LinkedCommand.hpp, MakeStamps.hpp,
-+
+        Makefile.in, MoleculeStamp.cpp: replace c++ header stuff with more
-+
+        portable c header stuff Also, mod file fixes and portability
-+
+        changes
-+
-+
+-10-28 11:02  gezelter
-+
-+
+        * configure, ac-tools/aclocal.m4: mod file fixes and portability
-+
+        stuff
-+
-+
+-10-27 18:00  gezelter
-+
-+
+        * Makefile.in, configure, ac-tools/aclocal.m4,
-+
+        ac-tools/configure.in, ac-tools/fortran90.m4,
-+
+        libmdtools/Makefile.in: Stuff for MOD support in other compilers
-+
-+
+-10-27 17:08  mmeineke
-+
-+
+        * utils/sysbuilder/: Make.dep, Makefile.in, MoLocator.cpp,
-+
+        MoLocator.hpp, QuickBass.cpp, QuickBass.hpp, latticeBilayer.cpp:
-+
+        added routines for the sysbuilder to work with simSetup
-+
-+
+        remved the QuickBass routines, and had all parsing go through
-+
+        SimSetup.  LatticeBilayer is in complete working order now.
-+
-+
+-10-27 17:07  mmeineke
-+
-+
+        * libmdtools/: SimInfo.hpp, SimSetup.cpp, SimSetup.hpp: added
-+
+        routines for the sysbuilder to work with simSetup
-+
-+
+-10-27 11:20  gezelter
-+
-+
+        * configure, ac-tools/configure.in, samples/water/ssd.bass,
-+
+        utils/sysbuilder/sysBuild.cpp: fixes for configure, sysBuild
-+
-+
+-10-24 17:17  mmeineke
-+
-+
+        * utils/sysbuilder/: Make.dep, Makefile.in, MoLocator.cpp,
-+
+        MoLocator.hpp, QuickBass.cpp, QuickBass.hpp, bilayerSys.cpp,
-+
+        latticeBilayer.cpp, latticeBuilder.cpp, sysBuild.cpp: put
-+
+        QuickBass, MoLocator, and latticeBuilder into a Builder Library
-+
+        overhauled latticeBilayer into its own program. Removed sysBuild
-+
+        from the Makefile
-+
-+
+-10-24 12:36  gezelter
-+
-+
+        * utils/sysbuilder/: bilayerSys.cpp, latticeBuilder.cpp,
-+
+        latticeBuilder.hpp, sysBuild.cpp, sysBuild.hpp: work on bilayer
-+
+        builder
-+
-+
+-10-24 12:35  gezelter
-+
-+
+        * configure, ac-tools/aclocal.m4, ac-tools/configure.in: fixed a
-+
+        merge problem
-+
-+
+-10-23 14:57  mmeineke
-+
-+
+        * samples/metals/Makefile.in: added eam ForceField files to the
-+
+        init
-+
-+
+        fixed an eam mpi parmeter setup bug
-+
-+
+        added the init file to the makefile
-+
-+
+-10-23 14:57  mmeineke
-+
-+
+        * libmdtools/: EAM_FF.cpp, SimSetup.cpp: added eam ForceField files
-+
+        to the init
-+
-+
+        fixed an eam mpi parmeter setup bug
-+
-+
+-10-23 14:57  mmeineke
-+
-+
+        * forceFields/Makefile.in: added eam ForceField files to the init
-+
-+
+-10-22 16:17  mmeineke
-+
-+
+        * libmdtools/: AllIntegrator.hpp, Integrator.hpp, Makefile.in,
-+
+        NPTxym.cpp, NPTxyz.cpp, NPTzm.cpp, SimSetup.cpp: added a new NPT
-+
+        integrator, NPTxyz. It scales the x, y, and z direction sepeartely.
-+
+        no box skew allowed.
-+
-+
+-10-21 14:33  mmeineke
-+
-+
+        * libBASS/Globals.cpp, libBASS/Globals.hpp,
-+
+        libmdtools/SimSetup.cpp, staticProps/GofRtheta.cpp,
-+
+        staticProps/PairCorrType.hpp: added useInitTime to the BASS syntax.
-+
+            * useInitTime = false: sets the origin time to 0.0 regardless
-+
+        of the time stamp in the .init file     * default=> useInitTime =
-+
+        true;
-+
-+
+-10-17 16:19  mmeineke
-+
-+
+        * staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, GofR.cpp,
-+
+        Makefile.in, PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp,
-+
+        staticProps.cpp, obj/placeholder: added the staticProps directory
-+
+        to the build list for both configure  and configure.in
-+
-+
+        fixed a number of bugs in the staticProps code. gofr is now
-+
+        working.
-+
-+
+-10-17 16:18  mmeineke
-+
-+
+        * ac-tools/configure.in: added the staticProps directory to the
-+
+        build list for both configure  and configure.in
-+
-+
+-10-17 16:17  mmeineke
-+
-+
+        * configure: added the staticProps directory to the build list
-+
-+
+-10-16 14:16  mmeineke
-+
-+
+        * libmdtools/: DumpReader.cpp, DumpWriter.cpp, Exclude.cpp,
-+
+        Integrator.cpp, Makefile.in, ReadWrite.hpp: Changed DumpReader to
-+
+        use linked lists instead of a vector.
-+
-+
+        Fixed the makefile to build DumpReader.cpp
-+
-+
+        Removed a comment output in Exclude.cpp
-+
-+
+        Modified DumpWriter and Integrator to write an eor file every time
-+
+        a frame is written.  This lets the .eor file represent the last
-+
+        written frame of a simulation.
-+
-+
+-10-10 12:10  mmeineke
-+
-+
+        * 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
-+
-+
+-10-09 17:09  mmeineke
-+
-+
+        * 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.
-+
-+
+-10-04 13:46  chuckv
-+
-+
+        * libmdtools/calc_eam.F90, libmdtools/do_Forces.F90,
-+
+        samples/metals/Au.bass: Fixed bug in calc_eam.
-+
-+
+-10-04 13:08  chuckv
-+
-+
+        * samples/metals/init_au.in: added Au init file for eam.
-+
-+
+-10-03 17:11  mmeineke
-+
-+
+        * libmdtools/: StatWriter.cpp, Thermo.cpp, Thermo.hpp: removed
-+
+        entahlpy from the statwriter and thermo.
-+
-+
+-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.
-+
-+
+-10-03 17:02  mmeineke
-+
-+
+        * libmdtools/SimInfo.hpp: changed the formating ogf the error
-+
+        statements in simError
-+
-+
+        added a function to get the maxCutoff
-+
-+
+-10-03 17:01  mmeineke
-+
-+
+        * libBASS/simError.c: changed the formating ogf the error
-+
+        statements in simError
-+
-+
+-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
-+
-+
+-09-30 11:00  mmeineke
-+
-+
+        * configure, ac-tools/aclocal.m4, ac-tools/configure.in: changed
-+
+        f90Flags so they are no longer overwritten by the compiler.
-+
-+
+-09-29 17:06  mmeineke
-+
-+
+        * libmdtools/fortranWrappers.cpp: added mpif90 mod check back same
-+
+        for conifig.in
-+
-+
+        fixed wrappers to extern "C"
-+
-+
+-09-29 17:06  mmeineke
-+
-+
+        * ac-tools/configure.in: added mpif90 mod check back same for
-+
+        conifig.in
-+
-+
+-09-29 17:05  mmeineke
-+
-+
+        * configure: added mpif90 mod check back
-+
-+
+-09-29 16:16  mmeineke
-+
-+
+        * configure, ac-tools/aclocal.m4, ac-tools/configure.in,
-+
+        libBASS/BendStamp.cpp, libBASS/BondStamp.cpp,
-+
+        libBASS/LinkedAssign.cpp, libBASS/LinkedCommand.cpp,
-+
+        libBASS/MakeStamps.cpp, libBASS/TorsionStamp.cpp,
-+
+        libBASS/ZconStamp.cpp, libBASS/simError.c,
-+
+        libmdtools/Integrator.hpp, libmdtools/SimInfo.cpp,
-+
+        libmdtools/SimInfo.hpp, libmdtools/calc_LJ_FF.F90,
-+
+        libmdtools/fortranWrappers.cpp: fixed a lot of warnings and errors
-+
+        found with SUN's SUNWspro.s1s7
-+
-+
+-09-29 12:38  mmeineke
-+
-+
+        * libmdtools/GenericData.hpp: light change in syntax. no
-+
+        signifigant change.
-+
-+
+-09-25 16:17  mmeineke
-+
-+
+        * libmdtools/: DirectionalAtom.cpp, Integrator.hpp: fixed some
-+
+        additional remarks from icc -w3 (extra verbose output)
-+
-+
+-09-25 14:27  mmeineke
-+
-+
+        * libBASS/parse_tree.c, libmdtools/Atom.cpp, libmdtools/DUFF.cpp,
-+
+        libmdtools/DirectionalAtom.cpp, libmdtools/DumpWriter.cpp,
-+
+        libmdtools/EAM_FF.cpp, libmdtools/ForceFields.cpp,
-+
+        libmdtools/GenericData.cpp, libmdtools/InitializeFromFile.cpp,
-+
+        libmdtools/Integrator.cpp, libmdtools/LJFF.cpp,
-+
+        libmdtools/NPTf.cpp, libmdtools/NPTi.cpp, libmdtools/NPTzm.cpp,
-+
+        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
-+
+        libmdtools/SimSetup.cpp, libmdtools/Thermo.cpp,
-+
+        libmdtools/ZConsWriter.cpp, libmdtools/ZConstraint.cpp,
-+
+        libmdtools/mpiSimulation.cpp, src/oopse.cpp: cleaned things with
-+
+        gcc -Wall and g++ -Wall
-+
-+
+-09-25 13:54  gezelter
-+
-+
+        * configure, ac-tools/configure.in: fixed a bug in configure
-+
-+
+-09-25 11:42  gezelter
-+
-+
+        * Makefile.in, configure, ac-tools/aclocal.m4,
-+
+        ac-tools/configure.in, libBASS/Makefile.in, libmdtools/Makefile.in,
-+
+        src/Makefile.in, utils/Makefile.in, utils/sysbuilder/Makefile.in:
-+
+        fixes for configure
-+
-+
+-09-24 14:34  mmeineke
-+
-+
+        * libmdtools/Integrator.cpp: moved readyCheck in the integrator so
-+
+        that it is called before the first Statistics are written.
-+
-+
+-09-23 15:36  gezelter
-+
-+
+        * src/Make.dep, utils/Make.dep, utils/sysbuilder/Make.dep: Added a
-+
+        bunch of Make.dep files to CVS
-+
-+
+-09-23 15:34  mmeineke
-+
-+
+        * libmdtools/: Integrator.cpp, Integrator.hpp, NPTf.cpp,
-+
+        SimSetup.cpp: Removed NPTfm from Integrator.hpp.
-+
-+
+        Some small syntax cleaning in NPTfm and SimSetup
-+
-+
+-09-22 18:07  tim
-+
-+
+        * libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp,
-+
+        SimInfo.hpp: fix bug in calculating maxCutoff
-+
-+
+-09-22 16:23  mmeineke
-+
-+
+        * libmdtools/: AllIntegrator.hpp, Integrator.hpp, Make.dep,
-+
+        Makefile.in, NPT.cpp, NPTf.cpp, NPTfm.cpp, NPTim.cpp, SimSetup.cpp:
-+
+        Converted NPTf to work with the NPT base class.
-+
-+
+        Removed NPTfm and NPTim from cvs
-+
-+
+-09-19 15:00  mmeineke
-+
-+
+        * libmdtools/: AllIntegrator.hpp, Integrator.cpp, Integrator.hpp,
-+
+        NPT.cpp, NPTf.cpp, NPTi.cpp, NVT.cpp, SimSetup.cpp: added NPT base
-+
+        class. NPTi is up to date. NPTf is not.
-+
-+
+-09-19 11:03  mmeineke
-+
-+
+        * utils/Makefile.in, src/Makefile.in: removed mpi++ from the
-+
+        makefile
-+
-+
+-09-19 11:01  gezelter
-+
-+
+        * samples/water/ssd.bass: goofing off to test NPTf and NPTi
-+
-+
+-09-19 11:01  gezelter
-+
-+
+        * libmdtools/: NPTf.cpp, NPTi.cpp: fixed bugs in NPTf, found
-+
+        (nearly) conserved quantities for both NPTi and NPTf
-+
-+
+-09-19 10:20  mmeineke
-+
-+
+        * utils/Makefile.in: fixed a typo in the makefile.
-+
-+
+-09-19 09:55  gezelter
-+
-+
+        * libmdtools/NPTi.cpp, libmdtools/SimInfo.cpp,
-+
+        samples/water/ssd.bass: [no log message]
-+
-+
+-09-19 09:22  tim
-+
-+
+        * libmdtools/: NPTi.cpp, NVT.cpp: [no log message]
-+
-+
+-09-17 09:22  mmeineke
-+
-+
+        * libmdtools/: Integrator.cpp, NPTi.cpp, NVT.cpp: fixed NPTi to now
-+
+        work with constraints.
-+
-+
+-09-16 15:02  tim
-+
-+
+        * libmdtools/: Integrator.hpp, NPTf.cpp, NPTfm.cpp, NPTi.cpp,
-+
+        SimInfo.cpp, SimInfo.hpp: fixed ecr grow in SimInfo
-+
-+
+        fixed conserved quantity in NPT (Still some small bug)
-+
-+
+        NPTi appears very stable.
-+
-+
+-09-15 11:52  tim
-+
-+
+        * libmdtools/AbstractClasses.hpp, libmdtools/Integrator.cpp,
-+
+        libmdtools/Integrator.hpp, libmdtools/NPTf.cpp,
-+
+        libmdtools/NPTfm.cpp, libmdtools/NPTi.cpp, libmdtools/NPTim.cpp,
-+
+        libmdtools/NVT.cpp, libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
-+
+        libmdtools/StatWriter.cpp, libmdtools/Thermo.cpp,
-+
+        libmdtools/Thermo.hpp, libmdtools/ZConstraint.cpp,
-+
+        utils/sysbuilder/bilayerSys.cpp: add conserved quantity to
-+
+        statWriter fix bug of vector wrapping at NPTi
-+
-+
+-09-12 15:51  mmeineke
-+
-+
+        * props/: AllCorr.cpp, AllCorr.hpp, GofR.cpp, PairCorrType.cpp,
-+
+        PairCorrType.hpp: added AllCorr. It eill still need some work
-+
-+
+-09-12 11:20  gezelter
-+
-+
+        * libmdtools/: Make.dep, Makefile.in: Added integrators to
-+
+        Makefile.in
-+
-+
+-09-12 11:20  gezelter
-+
-+
+        * ChangeLog: Entered changes for configure into ChangeLog
-+
+-09-10 16:28  mmeineke
+        * props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added more
+        libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
+        libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
+        libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90,
-<
+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial
-<
+        revision
->
+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE
->
+        Tree
+-03-21 12:42  mmeineke
+        libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
+        libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
+        libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90,
-<
+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE
-<
+        Tree
->
+        libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial
->
+        revision

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing trunk/OOPSE/ChangeLog (file contents): Revision 760 by gezelter, Fri Sep 12 16:20:05 2003 UTC vs. Revision 926 by tim, Mon Jan 12 20:37:59 2004 UTC

Diff Legend

Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 760 by gezelter, Fri Sep 12 16:20:05 2003 UTC vs.
Revision 926 by tim, Mon Jan 12 20:37:59 2004 UTC