 ../
|
obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
wrappers.F90
|
1239
(20 years ago)
by gezelter:
More work on Fortran side of error handler
|
|
vector_class.F90
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
|
timing.F90
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
switch_module.F90
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1151
(20 years ago)
by gezelter:
New module for fortran group-based switching function
|
|
status_module.F90
|
1239
(20 years ago)
by gezelter:
More work on Fortran side of error handler
|
|
simulation_module.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
randomSPRNG.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
oopseMPI_module.F90
|
940
(20 years ago)
by gezelter:
Some changes for new MPI organization and direct charge-charge interactions
|
|
notifyCutoffs.F90
|
1239
(20 years ago)
by gezelter:
More work on Fortran side of error handler
|
|
neighborLists.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
mpiSimulation_module.F90
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
|
mpiSimulation.hpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
mpiSimulation.cpp
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
mpiForceField.h
|
976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
mpiForceField.c
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976
(20 years ago)
by chrisfen:
Corrected spelling in several directories, and stated WATER.cpp
|
|
mpiComponentPlan.h
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
mdProfile.hpp
|
884
(20 years ago)
by mmeineke:
added some profile functionality
|
|
mdProfile.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
fortranWrappers.hpp
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836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
fortranWrappers.cpp
|
836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
fortranWrapDefines.hpp
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
|
force_globals.F90
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1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
forceFactory.hpp
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
|
fSwitchingFunction.h
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1151
(20 years ago)
by gezelter:
New module for fortran group-based switching function
|
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fSimulation.h
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1144
(20 years ago)
by tim:
C++ pass groupList to fortran
|
|
fForceField.h
|
834
(20 years ago)
by gezelter:
Compatibility fixes
|
|
do_Forces.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
definitions_module.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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|
config.h.in
|
1233
(20 years ago)
by gezelter:
Config changes for fortran access to SimError
|
|
calc_sticky_pair.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_reaction_field.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_gb.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_eam.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_dipole_dipole.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_charge_charge.F90
|
1198
(20 years ago)
by tim:
in the progress of fixing MPI version of cutoff group
|
|
calc_LJ_FF.F90
|
1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
|
|
atype_module.F90
|
941
(20 years ago)
by gezelter:
Changes for adding direct charge-charge interactions (with switching function)
|
|
ZconsVisitor.hpp
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1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
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ZconsVisitor.cpp
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1140
(20 years ago)
by tim:
fix a bug in Molecule.cpp which initialize massRatio before creat the array.
fix two bugs in ZconsVisitor
|
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ZConstraint.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
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ZConsWriter.hpp
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1091
(20 years ago)
by tim:
ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint
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ZConsWriter.cpp
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1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
|
|
ZConsReader.hpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
|
ZConsReader.cpp
|
1118
(20 years ago)
by tim:
new implement of quickLate using visitor and composite pattern
|
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WATER.cpp
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1224
(20 years ago)
by gezelter:
formatting error messages, dependency fixes
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Utility.hpp
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1175
(20 years ago)
by gezelter:
fixes for MacOS X compilation
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Utility.cpp
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1175
(20 years ago)
by gezelter:
fixes for MacOS X compilation
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TypeInfo.hpp
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1232
(20 years ago)
by tim:
new implementation of constraint
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TorsionExtensions.cpp
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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Torsion.cpp
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670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
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Thermo.hpp
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1127
(20 years ago)
by tim:
fixed getCOMVel and velocitize at thermo
|
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Thermo.cpp
|
1192
(20 years ago)
by gezelter:
Fixes for stress / pressure tensor by cutoff group
|
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StuntDouble.hpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
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StuntDouble.cpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
|
StreamTokenizer.hpp
|
593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
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StreamTokenizer.cpp
|
593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
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StatWriter.cpp
|
1221
(20 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
|
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SkipList.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
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SkipList.cpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
|
|
SimpleBoundCons.hpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
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SimpleBoundCons.cpp
|
1011
(20 years ago)
by tim:
*** empty log message ***
|
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SimState.hpp
|
1167
(20 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
|
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SimState.cpp
|
1167
(20 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
|
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SimSetup.hpp
|
1214
(20 years ago)
by gezelter:
Cutoff Groups for MPI
|
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SimSetup.cpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
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SimInfo.hpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
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SimInfo.cpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
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ShakeMin.hpp
|
1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
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ShakeMin.cpp
|
1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
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Shake.hpp
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1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
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Shake.cpp
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1232
(20 years ago)
by tim:
new implementation of constraint
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SRI.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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SDMinimizer.cpp
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1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
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RigidBodyVisitor.hpp
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1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
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RigidBodyVisitor.cpp
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1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
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RigidBody.hpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
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RigidBody.cpp
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1234
(20 years ago)
by tim:
new rattle algorithm is working
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Restraints.hpp
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1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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Restraints.cpp
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1221
(20 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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ReadWrite.hpp
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1221
(20 years ago)
by chrisfen:
Formatting Changes, removed writeRaw
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Rattle.hpp
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1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
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Rattle.cpp
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1232
(20 years ago)
by tim:
new implementation of constraint
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PRCG.cpp
|
1066
(20 years ago)
by tim:
*** empty log message ***
|
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OtherVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
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OtherVisitor.cpp
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1140
(20 years ago)
by tim:
fix a bug in Molecule.cpp which initialize massRatio before creat the array.
fix two bugs in ZconsVisitor
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OOPSEMinimizer.hpp
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1234
(20 years ago)
by tim:
new rattle algorithm is working
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OOPSEMinimizer.cpp
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1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
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NVT.cpp
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1234
(20 years ago)
by tim:
new rattle algorithm is working
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NPTxyz.cpp
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1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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NPTi.cpp
|
857
(20 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
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NPTf.cpp
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1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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NPT.cpp
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1234
(20 years ago)
by tim:
new rattle algorithm is working
|
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Molecule.hpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
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Molecule.cpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
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MinimizerParameterSet.hpp
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1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
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MatVec3.h
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1139
(20 years ago)
by gezelter:
Adding molecular cutoffs
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MatVec3.c
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1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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Makefile.in
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1237
(20 years ago)
by gezelter:
Unifying the error handlers
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Make.dep
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1234
(20 years ago)
by tim:
new rattle algorithm is working
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LJFF.cpp
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1224
(20 years ago)
by gezelter:
formatting error messages, dependency fixes
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Integrator.hpp
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1249
(20 years ago)
by tim:
*** empty log message ***
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Integrator.cpp
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1234
(20 years ago)
by tim:
new rattle algorithm is working
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InitializeFromFile.cpp
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1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
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GhostBend.cpp
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707
(20 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
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GenericData.hpp
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1234
(20 years ago)
by tim:
new rattle algorithm is working
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GenericData.cpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
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ForceFields.hpp
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1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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ForceFields.cpp
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1213
(20 years ago)
by chrisfen:
Fixed bug in useLiquidThermInt routine in ForceFields.cpp
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Exclude.hpp
|
1097
(20 years ago)
by gezelter:
Changes for RigidBody dynamics (Somewhat extensive)
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Exclude.cpp
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1217
(20 years ago)
by gezelter:
Bug fix (fixes of skipList and neighbor list under MPI)
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EAM_FF.cpp
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1224
(20 years ago)
by gezelter:
formatting error messages, dependency fixes
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DumpWriter.cpp
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1231
(20 years ago)
by tim:
fixed a bug which only writes out the first atom of a molecule
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DumpReader.cpp
|
1203
(20 years ago)
by gezelter:
Cutoff group changes under MPI
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DirectionalAtom.hpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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DirectionalAtom.cpp
|
1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
|
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DUFF.cpp
|
1224
(20 years ago)
by gezelter:
formatting error messages, dependency fixes
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CutoffGroup.hpp
|
1211
(20 years ago)
by tim:
cutoff group in progress
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ConstraintPair.hpp
|
1232
(20 years ago)
by tim:
new implementation of constraint
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ConstraintManager.hpp
|
1232
(20 years ago)
by tim:
new implementation of constraint
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ConstraintManager.cpp
|
1234
(20 years ago)
by tim:
new rattle algorithm is working
|
|
ConstraintIterator.hpp
|
1232
(20 years ago)
by tim:
new implementation of constraint
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ConstraintElement.hpp
|
1232
(20 years ago)
by tim:
new implementation of constraint
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ConstraintElement.cpp
|
1232
(20 years ago)
by tim:
new implementation of constraint
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ConstraintAlgorithm.hpp
|
1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
|
ConstraintAlgorithm.cpp
|
1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
|
CompositeVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
|
CompositeVisitor.cpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
|
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CallbackFunctor.hpp
|
1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
|
CallbackFunctor.cpp
|
1248
(20 years ago)
by tim:
constraint algorithm for minimization is working
|
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CGFamilyMinimizer.cpp
|
1064
(20 years ago)
by tim:
Using inherit instead of compose to implement Minimizer
both versions are working
|
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BondExtensions.cpp
|
597
(20 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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Bond.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
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BendExtensions.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
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Bend.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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BaseVisitor.hpp
|
1119
(20 years ago)
by tim:
Dump2XYZ is almost working except atoms in rigidbody are double counted
|
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AtomVisitor.hpp
|
1126
(20 years ago)
by tim:
DUMP2XYZ 0.99 version
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AtomVisitor.cpp
|
1132
(20 years ago)
by tim:
add reaction field correction to charge-charge interaction
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Atom.hpp
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1187
(20 years ago)
by chrisfen:
Fixed Thermodynamic integration code.
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Atom.cpp
|
1167
(20 years ago)
by tim:
get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file
|
|
AllIntegrator.hpp
|
1032
(20 years ago)
by tim:
Add one more file into Makefile.in
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|
AbstractClasses.hpp
|
987
(20 years ago)
by tim:
revision of constraint for Nonlinear Optimization Model
|
