Bug fix (fixes of skipList and neighbor list under MPI)
Cutoff Groups for MPI
bugfix starting
Bug fix for SkipList
Fixed off-by-one error in groupStartRow and groupStartCol
in the progress of fixing MPI version of cutoff group
Compacted all of the 8 copies of the force loop into one.
Fixes for stress / pressure tensor by cutoff group
Major changes to skipThisPair for efficiency
fixes for skip list
MPI fixes and removal of extraneous write statements
efficiency fixes in CutoffGroup
bug fixes for cutoffGroups
Fortran-side changes for group-based cutoffs
Many changes to get group-based cutoffs to work
C++ pass groupList to fortran
work on molecular cutoffs
add reaction field correction to charge-charge interaction
change the calculation of pressure tensor
fix whole bunch of bugs :-)
Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser. This involved changes to WATER.cpp and ForceFields amoung other files. One important note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on the next commit...
changes for charge charge interactions
Changes for adding direct charge-charge interactions (with switching function)
Making do_Forces a little more sane
Attempting to increase performance by reducing spurious function calls
mangling forces even further
mangled do_forces...
Added bitmask to do_forces property lookup
More profiling fixes.
added some profiling routines
Added functions for simple profiling in fortran.
Fixed a bug in SimInfo ordering of radii
bug fixes for rList problems
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
som efixes to the way rcut is setup, as well as additional debugging comments.
Compatibility fixes
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.
Fixed bug in calc_eam.
set default force substraction policy to PolicyByMass
Added some profiling code -DPROFILE.
EAM works...... Neighbor list also works.....
Bug fixes for eam...
More bug fixes for eam.
module use fixes for eam and do_forces.
Finished most code for eam....
commented out an eam line
Added massive changes for eam....
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.
Removed some debugging write statements
found a bug. Unit vectors were not being updated
fixed the bugs introduced by switching the periodic box to a matrix
Fortran flexi-BOX
Bug fix in progress for NPT
fixed a bug in symplectic, where presure was only being calculated the first time through.
It works (kinda)...
Moved expand neighborlist to init_FF.
Fixed transpose bug in mpi reduce for tau and virial.
bug fixes for compilation
Breaking c and fortran, c gets smarter, fortran gets dumber...
fixed a memory read bug in neighborlist
more bug fixes....
Fixed bug with pot_local not zeroed.
Fixes in MPI force calc and in Trappe_Ex parsing.
electrostatic changes for dipole / RF separation
little bug fixes here and there
various write statements for debugging
This commit was generated by cvs2svn to compensate for changes in r377, which included commits to RCS files with non-trunk default branches.
New OOPSE Tree
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