Added neighbor list module that auto expands...
Changes they are a comming....
Added SSD atypes.
Initial commit of ssd force module.
Fixed bug with pot energy.
We have working code today... MPI bug fixes to DumpWriter.
Fixed some bugs, made some more.
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fixed a bug in the final eor file.
Bug fixes for mpi version of code
Added a generic util code directory and moved Linux_ifc_machdep to it. MPI changes to compile MPI modules.
Force loops seems to work, velocitize never being called....
More bug fixes... Forgot to build sprng
For some unknown reason the Single processor builds. Has not been tested!
final version before the single processor build
added generic atypes
lj_FF.F90 and simulation_module now compile. Logical bug still exists in lj_FF.F90 lj_atypes_list.
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modified the box vairable on setSimulation to be a length 3 array
Added init function to c++ force module.
More changes to lj_ff. Force loop almost ready.
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A few more changes to force loop.
starting down the crooked path of the fornographer.
More changes to lj_FF.
Finished thermo and randomSPRNG classes.
More codeing on fortran force backend.
Thermo now can use SPRNG or rand48 (if not MPI). Finished up work on randomSPRNG. Still need to fix access to MPISimulation.
Added more code to randomSPRNG classes.
Added classes to handle random number generation.
Changed thermo getKinetic and getPotential for MPI. Added header for SPRNG random number generator class.
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+ added lennard-jones force module and corresponding class. + created forceFactory directory.
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Added mpi to InitializeFromFile read in.
Added replan of gather-scatter routines for future load balancing.
Finished updating mpiSimulation to work with c++.
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Changed name of mpi_force_module to mpiSimulation to match with C++ code.
Initial mpi io conversion.
Added mpiComponentPlan.h a dual fortran c header file defining mpi simulation parameters for both c and fortran.
First addition of mpiDivideLabor to split mpi simulation among processors.
Addition of c wrapper header for for fortran module proceedures.
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Initial commit of wrappers for fortran module proceedures.
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MPI Force rewrite in progress...
Initial commit of mpi routines for force decomposition.
First commit of mpi force code.
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Added make include.
fixed allot of warnings, and adde the molecule
starting work on the molecule class starting to add in the molecule class adding in the molecule class
fixed a bug in getA( double the_A[3][3] );
added the getA( double the_A[3][3] ) routine to the Directional Atom Class, to facilitate easier RotMat aquisition
fixed a precision error in the calculation of the temperature. Also fixed the order that dump file are written.
This commit was generated by cvs2svn to compensate for changes in r10, which included commits to RCS files with non-trunk default branches.