Changes to make MSVC happy
Reducing the number of warnings when using g++ to compile.
More g++ warning fixes
Removed inlining, updated papers & copyright
Removed warnings, inlined common calls
Fixed a warning on PGI compilation
Performance improvements, Removed CutoffPolicy
Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
Fixed a few MPI issues that were triggered in mpich.
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
Some fixes for MSVC compilation
fixed a sameRegion initialization issue
region fixes, performance boosts
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
Updating MPI calls to C++, fixing a DumpWriter bug, cleaning cruft
Cleaning up some warning messages on linux
MERGE OpenMD development branch 1465:1781 into trunk
Added the same fix for parallel runs
Fixing a neighborlist bug
Various fixes required to compile OpenMD with the MS Visual C++ compiler
fixes for fluctuating charges
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges, migrating stats stuff into frameData
bugfixes for self interactions (particularly in parallel)
general bugfixes
Fixed fluctuating charge forces
Bug fixes for heat flux import
Fixing some bugs
adding communication and parallel support for fluctuating charges and polarizability
fixed an initialization bug in Dump2XYZ
Bug fixes for GB. Now using strength parameter mixing ideas from Wu et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the dissimilar particle mixing behavior to be the same whichever order the two particles come in. This does require that the force field file to specify explicitly the values for epsilon in the cross (X), side-by-side (S), and end-to-end (E) configurations.
Some fixes for CMake and single precision builds
updated copyright notices
Fixing cutoff groups
Fixed a parallel bug in computing exclude lists. Added file versioning information in MD files. Still tracking down cutoff group bugs.
fixed an offset bug causing problems in MPI
removed spurious prints, fixed one bug, but there's still a parallel problem
test
test
Efficiency fix
more bug fixes
Fixing some parallel bugs
fixed one MPI bug, working on another
Fixes
bug fixes
bug fixes.
Bug squashing
Well, the potential energy values are still garbage, but the LJ sample runs.
bug fixes
bug fixes (not done yet)
bug fixes
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
changes for cell linked lists
For efficiency, pointers instead of objects will be passed during main force loop.
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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