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Revision 266 - Directory Listing - [select for diffs]
Modified Wed Feb 12 16:25:39 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 265 
Added SSD atypes.
Revision 265 - Directory Listing - [select for diffs]
Modified Wed Feb 12 16:21:26 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 264 
Initial commit of ssd force module.
Revision 264 - Directory Listing - [select for diffs]
Modified Tue Feb 4 20:16:08 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 263 
Fixed bug with pot energy.
Revision 263 - Directory Listing - [select for diffs]
Modified Tue Feb 4 20:15:48 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 262 
Changed to single version.
No change.
Revision 262 - Directory Listing - [select for diffs]
Modified Tue Feb 4 20:15:08 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 261 
Changed to single version.
Revision 261 - Directory Listing - [select for diffs]
Modified Mon Feb 3 21:15:59 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 260 
We have working code today... MPI bug fixes to DumpWriter.
Revision 260 - Directory Listing - [select for diffs]
Modified Fri Jan 31 21:04:27 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 259 
Fixed some bugs, made some more.
Revision 259 - Directory Listing - [select for diffs]
Modified Thu Jan 30 22:29:58 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 258 
MPI is Brooooooken...
Revision 258 - Directory Listing - [select for diffs]
Modified Thu Jan 30 22:29:37 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 257 
*** empty log message ***
Revision 257 - Directory Listing - [select for diffs]
Modified Thu Jan 30 22:29:24 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 256 
MPI is Broooooken. Saving poor state so I know where to begin with.
Revision 256 - Directory Listing - [select for diffs]
Modified Thu Jan 30 20:32:45 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 254 
fixed a bug in the final eor file.
Revision 254 - Directory Listing - [select for diffs]
Modified Thu Jan 30 20:03:37 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 253 
Bug fixes for mpi version of code
Revision 253 - Directory Listing - [select for diffs]
Modified Thu Jan 30 15:20:21 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 252 
Added a generic util code directory and moved Linux_ifc_machdep to it.
MPI changes to compile MPI modules.
Revision 252 - Directory Listing - [select for diffs]
Modified Tue Jan 28 22:16:55 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 250 
Force loops seems to work, velocitize never being called....
Revision 250 - Directory Listing - [select for diffs]
Modified Mon Jan 27 22:12:57 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 249 
More bug fixes... Forgot to build sprng
Revision 249 - Directory Listing - [select for diffs]
Modified Mon Jan 27 21:28:19 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 248 
For some unknown reason the Single processor builds. Has not been tested!
Revision 248 - Directory Listing - [select for diffs]
Modified Mon Jan 27 19:28:21 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 247 
final version before the single processor build
Revision 247 - Directory Listing - [select for diffs]
Modified Mon Jan 27 18:28:11 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 246 
added generic atypes
Revision 246 - Directory Listing - [select for diffs]
Modified Fri Jan 24 21:36:52 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 245 
lj_FF.F90 and simulation_module now compile. Logical bug still
exists in lj_FF.F90 lj_atypes_list.
Revision 245 - Directory Listing - [select for diffs]
Modified Fri Jan 24 21:25:08 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 244 
*** empty log message ***
Revision 244 - Directory Listing - [select for diffs]
Modified Fri Jan 24 21:25:04 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 243 
added the fortran function wrapping to the mpiSim class
Revision 243 - Directory Listing - [select for diffs]
Modified Thu Jan 23 16:21:09 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 242 
*** empty log message ***
Revision 242 - Directory Listing - [select for diffs]
Modified Thu Jan 23 16:21:04 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 241 
added wrapping of fortran to a private function of SimInfo
Revision 241 - Directory Listing - [select for diffs]
Modified Thu Jan 23 16:19:59 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 240 
modified the box vairable on setSimulation to be a length 3 array
Revision 240 - Directory Listing - [select for diffs]
Modified Wed Jan 22 21:45:20 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 239 
Added init function to c++ force module.
Revision 239 - Directory Listing - [select for diffs]
Modified Mon Jan 20 22:36:12 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 238 
More changes to lj_ff. Force loop almost ready.
Revision 238 - Directory Listing - [select for diffs]
Modified Fri Jan 17 21:53:36 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 237 
*** empty log message ***
Revision 237 - Directory Listing - [select for diffs]
Modified Fri Jan 17 21:53:33 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 236 
added some stuf to implement thefortran interface in LJ_FF
Revision 236 - Directory Listing - [select for diffs]
Modified Mon Jan 13 22:06:21 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 235 
this  completes the addition of fvortran function wrapping into the LJ_FF class.
Revision 235 - Directory Listing - [select for diffs]
Modified Fri Jan 10 21:56:10 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 234 
*** empty log message ***
Revision 234 - Directory Listing - [select for diffs]
Modified Fri Jan 10 21:56:06 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 233 
started some additions to wrap LJ down to fortran. INCOMPLETE!
Revision 233 - Directory Listing - [select for diffs]
Modified Fri Jan 10 21:55:45 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 232 
tarted some additions to wrap LJ down to fortran. INCOMPLETE!
Revision 232 - Directory Listing - [select for diffs]
Modified Fri Jan 10 17:27:28 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 231 
A few more changes to force loop.
Revision 231 - Directory Listing - [select for diffs]
Modified Thu Jan 9 21:31:16 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 230 
starting down the crooked path of the fornographer.
Revision 230 - Directory Listing - [select for diffs]
Modified Thu Jan 9 19:40:38 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 225 
More changes to lj_FF.
Revision 225 - Directory Listing - [select for diffs]
Modified Wed Jan 8 21:54:20 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 224 
fixed up LJ_FF
Revision 224 - Directory Listing - [select for diffs]
Modified Wed Jan 8 21:53:53 2003 UTC (21 years, 5 months ago) by mmeineke
Diff to previous 223 
fixed up the LJ_FF implementation. It is now the standard for building a force routine.
Revision 223 - Directory Listing - [select for diffs]
Modified Fri Jan 3 22:04:50 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 222 
Finished thermo and randomSPRNG classes.
Revision 222 - Directory Listing - [select for diffs]
Modified Thu Jan 2 21:45:45 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 221 
More codeing on fortran force backend.
Revision 221 - Directory Listing - [select for diffs]
Modified Thu Jan 2 20:14:08 2003 UTC (21 years, 5 months ago) by chuckv
Diff to previous 220 
Thermo now can use SPRNG or rand48 (if not MPI).
Finished up work on randomSPRNG. Still need to fix
access to MPISimulation.
Revision 220 - Directory Listing - [select for diffs]
Modified Mon Dec 30 16:20:42 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 219 
Added more code to randomSPRNG classes.
Revision 219 - Directory Listing - [select for diffs]
Modified Sun Dec 29 19:12:06 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 218 
Added classes to handle random number generation.
Revision 218 - Directory Listing - [select for diffs]
Modified Sun Dec 29 19:11:05 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 217 
Changed thermo getKinetic and getPotential for MPI.
Added header for SPRNG random number generator class.
Revision 217 - Directory Listing - [select for diffs]
Modified Sun Dec 29 18:13:23 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 216 
Added SPRNG header file.
Revision 216 - Directory Listing - [select for diffs]
Modified Sun Dec 29 16:43:11 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 215 
*** empty log message ***
Revision 215 - Directory Listing - [select for diffs]
Modified Thu Dec 19 21:59:51 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 214 
+ added lennard-jones force module and corresponding class.
+ created forceFactory directory.
Revision 214 - Directory Listing - [select for diffs]
Modified Mon Dec 16 21:42:14 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 213 
*** empty log message ***
Revision 213 - Directory Listing - [select for diffs]
Modified Mon Dec 16 21:42:11 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 212 
finishing work on making DumpWriter parrallel
Revision 212 - Directory Listing - [select for diffs]
Modified Fri Dec 13 21:17:00 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 211 
Added mpi to InitializeFromFile read in.
Revision 211 - Directory Listing - [select for diffs]
Modified Fri Dec 13 19:15:57 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 210 
Added replan of gather-scatter routines for future load balancing.
Revision 210 - Directory Listing - [select for diffs]
Modified Fri Dec 13 18:06:58 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 209 
Finished updating mpiSimulation to work with c++.
Revision 209 - Directory Listing - [select for diffs]
Modified Fri Dec 13 17:59:52 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 208 
*** empty log message ***
Revision 208 - Directory Listing - [select for diffs]
Modified Fri Dec 13 17:59:48 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 207 
added the pareDumpLine routine to the Initialize from File class
Revision 207 - Directory Listing - [select for diffs]
Modified Fri Dec 13 16:51:23 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 206 
Changed name of mpi_force_module to mpiSimulation to match with C++ code.
Revision 206 - Directory Listing - [select for diffs]
Modified Thu Dec 12 21:21:59 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 205 
Initial mpi io conversion.
Revision 205 - Directory Listing - [select for diffs]
Modified Wed Dec 11 20:39:41 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 204 
finished adding in the code to divide and set up the atoms and such across all of the processors.
Revision 204 - Directory Listing - [select for diffs]
Modified Tue Dec 10 22:15:00 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 203 
fixed typo with #ifdef.
Revision 203 - Directory Listing - [select for diffs]
Modified Tue Dec 10 22:09:44 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 202 
Added mpiComponentPlan.h a dual fortran c header file defining mpi
simulation parameters for both c and fortran.
Revision 202 - Directory Listing - [select for diffs]
Modified Tue Dec 10 21:41:26 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 201 
*** empty log message ***
Revision 201 - Directory Listing - [select for diffs]
Modified Tue Dec 10 21:41:23 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 200 

 made some shanges to streamline the setup in SimSetup
Revision 200 - Directory Listing - [select for diffs]
Modified Mon Dec 9 20:54:42 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 199 
*** empty log message ***
Revision 199 - Directory Listing - [select for diffs]
Modified Mon Dec 9 20:54:38 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 198 
cleaned up the divideLabour interface to use the information about Moleculestamps in the entryPlug.
Revision 198 - Directory Listing - [select for diffs]
Modified Fri Dec 6 21:20:42 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 197 
*** empty log message ***
Revision 197 - Directory Listing - [select for diffs]
Modified Fri Dec 6 21:20:39 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 196 
added the extraction routines so that the moleculeStamps corresponding to the actual components used in the simulation
are now persistent throughout, and accessable through the SimInfo object.
Revision 196 - Directory Listing - [select for diffs]
Modified Thu Dec 5 21:37:51 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 195 

Working on the clean removal of key Molecule stamps from the Hash table.
stamps will be moved into a persitient linked list.
Revision 195 - Directory Listing - [select for diffs]
Modified Thu Dec 5 18:53:40 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 194 
Added divideLabor.
Revision 194 - Directory Listing - [select for diffs]
Modified Wed Dec 4 21:19:38 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 193 
First addition of mpiDivideLabor to split mpi simulation among processors.
Revision 193 - Directory Listing - [select for diffs]
Modified Wed Dec 4 19:40:32 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 192 
*** empty log message ***
Revision 192 - Directory Listing - [select for diffs]
Modified Wed Dec 4 19:40:23 2002 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 191 
added files to divide the molecules among the processes.
Revision 191 - Directory Listing - [select for diffs]
Modified Mon Dec 2 19:12:42 2002 UTC (21 years, 6 months ago) by chuckv
Diff to previous 190 
Addition of c wrapper header for for fortran module proceedures.
Revision 190 - Directory Listing - [select for diffs]
Modified Tue Nov 26 21:12:04 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 189 
some quick optimizations to the indexing in the storage arrays
Revision 189 - Directory Listing - [select for diffs]
Modified Tue Nov 26 21:04:43 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 188 
*** empty log message ***
Revision 188 - Directory Listing - [select for diffs]
Modified Tue Nov 26 21:04:37 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 185 
made some finishing changes before begining to work on the io
Revision 185 - Directory Listing - [select for diffs]
Modified Fri Nov 22 20:39:33 2002 UTC (21 years, 7 months ago) by chuckv
Diff to previous 184 
Initial commit of wrappers for fortran module proceedures.
Revision 184 - Directory Listing - [select for diffs]
Modified Thu Nov 21 20:33:06 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 183 
*** empty log message ***
Revision 183 - Directory Listing - [select for diffs]
Modified Thu Nov 21 20:33:02 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 181 

The simulation can run successfully on parrallel computers!! Now all that is need is the parrallel io routines, and parrallel forces
Revision 181 - Directory Listing - [select for diffs]
Modified Tue Nov 19 20:06:05 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 178 
added simError.h to the makefile
Revision 178 - Directory Listing - [select for diffs]
Modified Mon Nov 18 21:24:02 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 177 
*** empty log message ***
Revision 177 - Directory Listing - [select for diffs]
Modified Mon Nov 18 21:23:58 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 176 
overhauled the makefiles to be more elegant with regard to builds.

ie. now the name of the library will change when you select single or mpi
    build in the Makefile.inc compilers and flags will also be updated
Revision 176 - Directory Listing - [select for diffs]
Modified Thu Nov 14 22:00:44 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 175 
*** empty log message ***
Revision 175 - Directory Listing - [select for diffs]
Modified Thu Nov 14 22:00:39 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 174 
Fixed the whole lot to be simError safe, ands compiles. Not yet tested however
Revision 174 - Directory Listing - [select for diffs]
Modified Mon Nov 11 22:35:41 2002 UTC (21 years, 7 months ago) by chuckv
Diff to previous 173 
*** empty log message ***
Revision 173 - Directory Listing - [select for diffs]
Modified Mon Nov 11 17:25:15 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 172 
*** empty log message ***
Revision 172 - Directory Listing - [select for diffs]
Modified Mon Nov 11 17:25:08 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 171 
Bass shopuld be simError safe
Revision 171 - Directory Listing - [select for diffs]
Modified Mon Nov 11 17:23:41 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 170 
the BASS event loop has finished converiosn to simError. However, it as yet untested.
Revision 170 - Directory Listing - [select for diffs]
Modified Mon Nov 11 15:16:09 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 169 
continuing to refine the error checking in the BASS processing
Revision 169 - Directory Listing - [select for diffs]
Modified Fri Nov 8 20:05:44 2002 UTC (21 years, 7 months ago) by chuckv
Diff to previous 168 
MPI Force rewrite in progress...
Revision 168 - Directory Listing - [select for diffs]
Modified Fri Nov 8 15:01:43 2002 UTC (21 years, 7 months ago) by chuckv
Diff to previous 167 
Initial commit of mpi routines for force decomposition.
Revision 167 - Directory Listing - [select for diffs]
Modified Fri Nov 8 14:21:52 2002 UTC (21 years, 7 months ago) by chuckv
Diff to previous 166 
First commit of mpi force code.
Revision 166 - Directory Listing - [select for diffs]
Modified Thu Nov 7 17:53:34 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 165 
*** empty log message ***
Revision 165 - Directory Listing - [select for diffs]
Modified Thu Nov 7 17:53:29 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 164 
working on the conversion of the BASS inititialization to be parrallel safe
Revision 164 - Directory Listing - [select for diffs]
Modified Tue Nov 5 22:04:46 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 163 
*** empty log message ***
Revision 163 - Directory Listing - [select for diffs]
Modified Tue Nov 5 22:04:42 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 162 
adding simError into the mpiBASS Event loop
Revision 162 - Directory Listing - [select for diffs]
Modified Thu Oct 31 21:20:49 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 161 
*** empty log message ***
Revision 161 - Directory Listing - [select for diffs]
Modified Thu Oct 31 21:20:45 2002 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 160 
finished updates on the easy simError change overs.
Revision 160 - Directory Listing - [select for diffs]
Modified Wed Oct 30 22:38:22 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 159 
*** empty log message ***
Revision 159 - Directory Listing - [select for diffs]
Modified Wed Oct 30 22:38:18 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 158 
still working on conversion over to simError
Revision 158 - Directory Listing - [select for diffs]
Modified Tue Oct 29 21:48:35 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 157 
*** empty log message ***
Revision 157 - Directory Listing - [select for diffs]
Modified Tue Oct 29 21:48:25 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 156 
adding in simError
Revision 156 - Directory Listing - [select for diffs]
Modified Thu Oct 24 20:40:52 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 155 
*** empty log message ***
Revision 155 - Directory Listing - [select for diffs]
Modified Thu Oct 24 20:40:49 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 154 
finished work on the error handling struct and functions
Revision 154 - Directory Listing - [select for diffs]
Modified Tue Oct 22 22:12:44 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 153 
*** empty log message ***
Revision 153 - Directory Listing - [select for diffs]
Modified Tue Oct 22 22:12:39 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 152 
started work on a global error handling scheme
Revision 152 - Directory Listing - [select for diffs]
Modified Mon Oct 21 22:03:00 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 151 
*** empty log message ***
Revision 151 - Directory Listing - [select for diffs]
Modified Mon Oct 21 22:02:53 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 150 
making further modifications to make FOrceField objects mpi aware
Revision 150 - Directory Listing - [select for diffs]
Modified Fri Oct 18 21:20:29 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 149 
*** empty log message ***
Revision 149 - Directory Listing - [select for diffs]
Modified Fri Oct 18 21:20:23 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 148 

more tinkering with the forcefield event loop
Revision 148 - Directory Listing - [select for diffs]
Modified Fri Oct 18 20:35:53 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 147 
minor revisions
Revision 147 - Directory Listing - [select for diffs]
Modified Fri Oct 18 20:35:33 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 146 

more minor changes to the mpi structs
Revision 146 - Directory Listing - [select for diffs]
Modified Fri Oct 18 16:15:05 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 145 

finished adding in the extra structures needed to pass info through mpi. Still need to add the implementation.
Revision 145 - Directory Listing - [select for diffs]
Modified Fri Oct 18 15:34:21 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 144 

finished adding the static storage arrays to the atom class
Revision 144 - Directory Listing - [select for diffs]
Modified Thu Oct 17 21:59:12 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 143 

Changing internal storage of positions, torqes, forces, velocities, etc.

not sure here, still working
Revision 143 - Directory Listing - [select for diffs]
Modified Thu Oct 17 21:58:55 2002 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 142 

Changing internal storage of positions, torqes, forces, velocities, etc.
Revision 142 - Directory Listing - [select for diffs]
Modified Wed Oct 16 22:24:51 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 141 
*** empty log message ***
Revision 141 - Directory Listing - [select for diffs]
Modified Wed Oct 16 22:24:44 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 140 

adding ForceField mpi awareness


adding mpi FOrceField awareness
Revision 140 - Directory Listing - [select for diffs]
Modified Wed Oct 16 22:24:26 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 139 

adding ForceField mpi awareness
Revision 139 - Directory Listing - [select for diffs]
Modified Wed Oct 16 21:07:16 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 138 
*** empty log message ***
Revision 138 - Directory Listing - [select for diffs]
Modified Wed Oct 16 21:07:02 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 137 

changed mpiInterface.c and .h -> mpiBASS.c and .h for clarity of purpose
Revision 137 - Directory Listing - [select for diffs]
Modified Wed Oct 16 20:02:05 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 136 
*** empty log message ***
Revision 136 - Directory Listing - [select for diffs]
Modified Wed Oct 16 20:01:53 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 135 
Added lhs of assignments..
Revision 135 - Directory Listing - [select for diffs]
Modified Fri Oct 11 17:29:40 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 134 
Fixed double inclusion of mpiBASSEventType with define in
header file.
Revision 134 - Directory Listing - [select for diffs]
Modified Fri Oct 11 15:09:09 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 133 
*** empty log message ***
Revision 133 - Directory Listing - [select for diffs]
Modified Fri Oct 11 15:09:01 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 132 
Clean up with icc debug flags...
Revision 132 - Directory Listing - [select for diffs]
Modified Wed Oct 9 22:56:09 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 131 
*** empty log message ***
Revision 131 - Directory Listing - [select for diffs]
Modified Wed Oct 9 22:29:40 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 130 
*** empty log message ***
Revision 130 - Directory Listing - [select for diffs]
Modified Wed Oct 9 22:29:25 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 129 
Include makefile
Revision 129 - Directory Listing - [select for diffs]
Modified Thu Oct 3 21:57:57 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 128 
quick bug fix to bassDiag
Revision 128 - Directory Listing - [select for diffs]
Modified Thu Oct 3 21:52:46 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 127 
*** empty log message ***
Revision 127 - Directory Listing - [select for diffs]
Modified Thu Oct 3 21:52:39 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 126 

added stamp and template diagnostic features
Revision 126 - Directory Listing - [select for diffs]
Modified Thu Oct 3 20:12:15 2002 UTC (21 years, 8 months ago) by chuckv
Diff to previous 125 
Added make include.
Revision 125 - Directory Listing - [select for diffs]
Modified Mon Sep 30 21:10:27 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 124 
*** empty log message ***
Revision 124 - Directory Listing - [select for diffs]
Modified Mon Sep 30 20:35:42 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 123 
*** empty log message ***
Revision 123 - Directory Listing - [select for diffs]
Modified Mon Sep 30 19:37:26 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 122 
changed dirs...
Revision 122 - Directory Listing - [select for diffs]
Modified Mon Sep 30 19:36:20 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 121 
*** empty log message ***
Revision 121 - Directory Listing - [select for diffs]
Modified Mon Sep 30 19:36:00 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 120 
Initial mpi support
Revision 120 - Directory Listing - [select for diffs]
Modified Thu Sep 26 21:36:19 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 119 
Addition of mpiInterface to code base.
Revision 119 - Directory Listing - [select for diffs]
Modified Thu Sep 26 21:34:35 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 118 
First stab at passing base events to mpi....
Revision 118 - Directory Listing - [select for diffs]
Modified Wed Sep 25 22:51:14 2002 UTC (21 years, 9 months ago) by chuckv
Diff to previous 117 
begin the pain that is MPI.

abandon all hope ye who check out this branch..

P.S. we've added consistent BASS error checking
Revision 117 - Directory Listing - [select for diffs]
Modified Tue Sep 24 22:10:55 2002 UTC (21 years, 9 months ago) by mmeineke
Diff to previous 114 
fixed allot of warnings, and adde the molecule
Revision 114 - Directory Listing - [select for diffs]
Modified Mon Sep 23 15:13:10 2002 UTC (21 years, 9 months ago) by mmeineke
Diff to previous 113 
starting work on the molecule class

starting to add in the molecule class


adding in the molecule class
Revision 113 - Directory Listing - [select for diffs]
Modified Mon Sep 23 15:12:56 2002 UTC (21 years, 9 months ago) by mmeineke
Diff to previous 112 
starting work on the molecule class

starting to add in the molecule class
Revision 112 - Directory Listing - [select for diffs]
Modified Mon Sep 23 15:12:42 2002 UTC (21 years, 9 months ago) by mmeineke
Diff to previous 31 
starting work on the molecule class
Revision 31 - Directory Listing - [select for diffs]
Modified Tue Jul 16 21:38:22 2002 UTC (21 years, 11 months ago) by mmeineke
Diff to previous 30 
fixed a bug in getA( double the_A[3][3] );
Revision 30 - Directory Listing - [select for diffs]
Modified Tue Jul 16 21:10:49 2002 UTC (21 years, 11 months ago) by mmeineke
Diff to previous 25 
added the getA( double the_A[3][3] ) routine to the Directional Atom Class, to facilitate easier RotMat aquisition
Revision 25 - Directory Listing - [select for diffs]
Modified Tue Jul 9 21:46:32 2002 UTC (21 years, 11 months ago) by mmeineke
Diff to previous 11 
fixed a precision error in the calculation of the temperature.
Also fixed the order that dump file are written.
Revision 11 - Directory Listing - [select for diffs]
Added Tue Jul 9 18:40:59 2002 UTC (21 years, 11 months ago) by mmeineke 
This commit was generated by cvs2svn to compensate for changes in r10, which
included commits to RCS files with non-trunk default branches.

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