Added NitrileFrequencyMap module to staticProps
Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
Some small compilation fixes for MSVC
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.
Fixed a bug in building the self Hash
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
region fixes, performance boosts
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.
FlucRho/EAM initial commit
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
Left in cerr print line
Bug fix in Sticky potential, label in stats
Cleaning up some warning messages on linux
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)
general bugfixes
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 an uninitialized option bug, fixed gcc 4.6 compilation problems
Fixed the Slater overlap integral code, added dVdFq to the self interaction.
Fixed compilation issues
Individual ForceField classes have been removed (they were essentially all duplicates anyway). ForceField has moved to brains, and since only one force field is in play at any time, the ForceFieldFactory and Register methods have been removed.
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
Some fixes for DataStorage issues. Removed outdated zangle stuff that has been replaced by the more modern restraints.
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.
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.
Fixes for compilation under LLVM compiler Bug-fix for switching function in Gay-Berne
LJ.cpp has been updated to more correctly deal with nonbonded interactions (i.e. explicit interactions where the species are not necessarily defined to be lennardJones type atoms)
Fixed two bugs in new Gay-Berne module. Torque 2 had a sign error, and there was a subtle mixing bug for dissimilar particles in different orderings.
Some fixes for CMake and single precision builds
updated copyright notices
Modified some of the nonbonded interactions and types
First few fixes for explicit interactions.
fixing compilation bugs on gcc-4.4
fixing the build system
cleaning up the development branch a bit, removing cruft, etc.
Merging changes from old branch into development branch
Adding RepulsivePower interaction to the development branch
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.
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.
Added neighbor list check, and migrated skinThickness into ForceDecomposition (and out of the InteractionManager). Removed a spurious inline.
For efficiency, pointers instead of objects will be passed during main force loop.
more fortran removal
a few more tweaks We're getting somewhat closer to deleting fortran.
still busted, but much progress
More modifications for paralllel rewrite
forgot one method
compiles, builds and runs, but is very slow
Well, it compiles and builds, but still has a bus error at runtime.
Added MAW to the C++ side, removed a whole bunch more fortran.
Moved switching functions and force options over to the C++ side, and removed them from Fortran.
fixes
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.
Starting migration of Morse to C++
Migrating Sutton-Chen from Fortran over to C++
Converting Sticky over to C++
Added GB module to the C++ side, got rid of it on the fortran side.
Fixed a bug in EAM. Seems to work now!
fixed phi mixing
no longer segfaults
Added EAM. Still segfaults but compiles.
busticated EAM
fixed some destructor bugs dealing with the TypeContainers
fixing c/fortran bugs
fixing calls
Added nonbonded directory. Compiles, links, runs, but gives incorrect answer.