adding in simError
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finished work on the error handling struct and functions
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started work on a global error handling scheme
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making further modifications to make FOrceField objects mpi aware
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more tinkering with the forcefield event loop
minor revisions
more minor changes to the mpi structs
finished adding in the extra structures needed to pass info through mpi. Still need to add the implementation.
finished adding the static storage arrays to the atom class
Changing internal storage of positions, torqes, forces, velocities, etc. not sure here, still working
Changing internal storage of positions, torqes, forces, velocities, etc.
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adding ForceField mpi awareness adding mpi FOrceField awareness
adding ForceField mpi awareness
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changed mpiInterface.c and .h -> mpiBASS.c and .h for clarity of purpose
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Added lhs of assignments..
Fixed double inclusion of mpiBASSEventType with define in header file.
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Clean up with icc debug flags...
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Include makefile
quick bug fix to bassDiag
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added stamp and template diagnostic features
Added make include.
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changed dirs...
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Initial mpi support
Addition of mpiInterface to code base.
First stab at passing base events to mpi....
begin the pain that is MPI. abandon all hope ye who check out this branch.. P.S. we've added consistent BASS error checking
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
starting work on the molecule class starting to add in the molecule class
starting work on 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.