../
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obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
fForceField.h
|
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.
|
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.
|
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.
|
randomSPRNG.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.
|
DipoleTestFF.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.
|
mpiForceField.h
|
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.
|
mpiForceField.c
|
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.
|
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.
|
mpiComponentPlan.h
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405
(21 years ago)
by gezelter:
MPI stuff for passing out molecules
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mpiSimulation.hpp
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422
(21 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
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Exclude.hpp
|
435
(21 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
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BendExtensions.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
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Exclude.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
randomSPRNG.hpp
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450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
TraPPE_ExFF.cpp
|
542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
StreamTokenizer.cpp
|
593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
StreamTokenizer.hpp
|
593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
BondExtensions.cpp
|
597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
calc_LJ_FF.F90
|
626
(21 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
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fSimulation.h
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626
(21 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
|
LJFF.cpp
|
631
(21 years ago)
by chuckv:
Added massive changes for eam....
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fortranWrappers.hpp
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631
(21 years ago)
by chuckv:
Added massive changes for eam....
|
atype_module.F90
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633
(21 years ago)
by chuckv:
fixed spelling issue
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fortranWrapDefines.hpp
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635
(21 years ago)
by gezelter:
Changes for SSD/E
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AbstractClasses.hpp
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645
(21 years ago)
by tim:
*** empty log message ***
|
force_globals.F90
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648
(21 years ago)
by chuckv:
Finished most code for eam....
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status_module.F90
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648
(21 years ago)
by chuckv:
Finished most code for eam....
|
DumpReader.cpp
|
656
(21 years ago)
by mmeineke:
working on the props code
|
wrappers.F90
|
657
(21 years ago)
by chuckv:
More bug fixes for eam.
|
ForceFields.hpp
|
657
(21 years ago)
by chuckv:
More bug fixes for eam.
|
ReadWrite.hpp
|
657
(21 years ago)
by chuckv:
More bug fixes for eam.
|
AllIntegrator.hpp
|
658
(21 years ago)
by tim:
Added Z constraint.
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Molecule.cpp
|
658
(21 years ago)
by tim:
Added Z constraint.
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Molecule.hpp
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658
(21 years ago)
by tim:
Added Z constraint.
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notifyCutoffs.F90
|
669
(21 years ago)
by chuckv:
Bug fixes for eam...
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Bend.cpp
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670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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Bond.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
ForceFields.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
SimState.hpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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Torsion.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
EAM_FF.cpp
|
673
(21 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
|
SimSetup.hpp
|
682
(21 years ago)
by tim:
added harmonical potential to z-constraint method
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Atom.hpp
|
689
(21 years ago)
by tim:
debugging globals
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InitializeFromFile.cpp
|
690
(21 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
DirectionalAtom.cpp
|
690
(21 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
SimInfo.cpp
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699
(21 years ago)
by tim:
Tested MPI version of Z-Constraint Method
|
ZConsWriter.hpp
|
699
(21 years ago)
by tim:
Tested MPI version of Z-Constraint Method
|
Atom.cpp
|
707
(21 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)
|
GhostBend.cpp
|
707
(21 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)
|
SimState.cpp
|
707
(21 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)
|
SRI.hpp
|
707
(21 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)
|
StatWriter.cpp
|
723
(21 years ago)
by mmeineke:
added define statemewnt to Statwriter and Dumpwriter to handle files larger than 2 gb.
commented out some print statements in Zconstraint
|
DumpWriter.cpp
|
723
(21 years ago)
by mmeineke:
added define statemewnt to Statwriter and Dumpwriter to handle files larger than 2 gb.
commented out some print statements in Zconstraint
|
mpiSimulation.cpp
|
726
(21 years ago)
by tim:
set default force substraction policy to PolicyByMass
|
do_Forces.F90
|
726
(21 years ago)
by tim:
set default force substraction policy to PolicyByMass
|
DUFF.cpp
|
727
(21 years ago)
by tim:
fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90
molMembershipList use global index instead of local index
|
calc_dipole_dipole.F90
|
730
(21 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
calc_sticky_pair.F90
|
730
(21 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
calc_gb.F90
|
730
(21 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
calc_reaction_field.F90
|
730
(21 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
GenericData.cpp
|
736
(21 years ago)
by tim:
Added: check uniqueness of molIndex
|
GenericData.hpp
|
736
(21 years ago)
by tim:
Added: check uniqueness of molIndex
|
ZConstraint.cpp
|
738
(21 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
|
ZConsWriter.cpp
|
738
(21 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
|
NVT.cpp
|
746
(21 years ago)
by mmeineke:
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
|
NPTf.cpp
|
746
(21 years ago)
by mmeineke:
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
|
NPTi.cpp
|
746
(21 years ago)
by mmeineke:
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
|
NPTim.cpp
|
746
(21 years ago)
by mmeineke:
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
|
SimSetup.cpp
|
746
(21 years ago)
by mmeineke:
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
|
NPTfm.cpp
|
746
(21 years ago)
by mmeineke:
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
|
SimInfo.hpp
|
746
(21 years ago)
by mmeineke:
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
|
mpiSimulation_module.F90
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
config.h.in
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
calc_eam.F90
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
neighborLists.F90
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
fortranWrappers.cpp
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
simulation_module.F90
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
Makefile.in
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
fInfo.c
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
definitions_module.F90
|
747
(21 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
Make.dep
|
750
(21 years ago)
by gezelter:
dependency on config.h
|
Thermo.cpp
|
755
(21 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
|
Integrator.cpp
|
755
(21 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
|
Integrator.hpp
|
755
(21 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
|
NPTxym.cpp
|
755
(21 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
|
Thermo.hpp
|
755
(21 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
|
NPTzm.cpp
|
755
(21 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
|