Added the ConstraintWriter
sign error
Some updates for restraints and fluctuating charges in Ewald
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
Some MPI include re-ordering to work with the Intel MPI implementation.
Added OH bond time correlation function
Fixed a bug (I think) that was caused by a cross product name collision.
Backed out some region nonsense
fixed a sameRegion initialization issue
Backing out fluc-rho and putting back the Electrostatic fluctuating charge with coulomb integrals for atoms within a region.
Fixed a few bugs in EAM and Electrostatic.
More ewald fixes, reporting reciprocal potential in stats.
Ewald fixes
debugging Ewald implementation
Fixed a few ewald bugs
Fixed a few DumpWriter / FlucQ bugs. Still working on Ewald, updated Quadrupolar test structures.
Added Legendre Correlation function (as a function of Z), working on architecture for Ewald Fixed some bugs in FlucQ
Fixed self energies for the Taylor_shifted method
Added self-interaction for shifted multipoles
Speed!
Fixed Madan's problem with QQ interactions
Some performance improvements
MERGE OpenMD development 1783:1878 into trunk
MERGE OpenMD development branch 1465:1781 into trunk
Various fixes required to compile OpenMD with the MS Visual C++ compiler
Added Fluctuating Charge Langevin propagator, and made it the default fixed some errors on the one-center slater coulomb integrals, and some parameters in PhysicalConstants.
fixes for fluctuating charges
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges, migrating stats stuff into frameData
bugfixes for self interactions (particularly in parallel)
Fixing some bugs in optimization, fixing status functions so that they dump correctly (although some things are deferred until the Stats is accumulator-based).
Fixed the Slater overlap integral code, added dVdFq to the self interaction.
Bug fixes for heat flux import
Fixing some bugs
Fixed a few bugs in that last commit
Adding fluctuating charges, still a work in progress
Added an adapter layer between the AtomType and the rest of the code to handle the bolt-on capabilities of new types. Fixed a long-standing bug in how storageLayout was being set to the maximum possible value. Started to add infrastructure for Polarizable and fluc-Q calculations.
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.
removed spurious prints, fixed one bug, but there's still a parallel problem
Fixes
bug fixes
bug fixes.
Well, the potential energy values are still garbage, but the LJ sample runs.
Added Atypes to new C++ force decomposition.
For efficiency, pointers instead of objects will be passed during main force loop.
a few more tweaks We're getting somewhat closer to deleting fortran.
still busted, but much progress
compiles, builds and runs, but is very slow
Well, it compiles and builds, but still has a bus error at runtime.
Doesn't build yet, but getting much closer...
Less busted than it was on last check-in, but still won't completely build.
The C++ side now compiles. Moving on to doForces
Many changes, and we're not quite done with this phase yet.
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