Backing out fluc-rho and putting back the Electrostatic fluctuating charge with coulomb integrals for atoms within a region.
Speedup tests
Speed!
Some performance improvements
MERGE OpenMD development 1783:1878 into trunk
MERGE OpenMD development branch 1465:1781 into trunk
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges, migrating stats stuff into frameData
bugfixes for self interactions (particularly in parallel)
Bug fixes for heat flux import
updated copyright notices
fixed an offset bug causing problems in MPI
test
Fixes
Bug squashing
Well, the potential energy values are still garbage, but the LJ sample runs.
bug fixes
bug fixes (not done yet)
migrating cutoff information from InteractionManager to ForceManager
more parallel fixes
Added Atypes to new C++ force decomposition.
More fixes
A few more fixes for the missing routines
Added neighbor list check, and migrated skinThickness into ForceDecomposition (and out of the InteractionManager). Removed a spurious inline.
Fixed some busted stuff in buildNeighborList
More changes for parallel
a few more tweaks We're getting somewhat closer to deleting fortran.
more minor changes to help build
More modifications for paralllel rewrite
working on communicators
changes for new parallel architecture
Starting a Parallel architecture
Adding parallel classes...
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