 ../
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MPIobj/
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400
(22 years ago)
by mmeineke:
*** empty log message ***
|
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obj/
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400
(22 years ago)
by mmeineke:
*** empty log message ***
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Makefile
|
738
(22 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
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ZConsWriter.cpp
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738
(22 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
|
|
ZConstraint.cpp
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738
(22 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
|
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Integrator.hpp
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738
(22 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
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|
SimSetup.cpp
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738
(22 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
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GenericData.hpp
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736
(22 years ago)
by tim:
Added: check uniqueness of molIndex
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GenericData.cpp
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736
(22 years ago)
by tim:
Added: check uniqueness of molIndex
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Integrator.cpp
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733
(22 years ago)
by tim:
fix bug of MPI_Allreduce in ZConstraint, the MPITYPE is set to MPI_DOUBLE,
however, the corret type is MPI_INT. Therefore, when we turn on the
optimization flag, it causes a seg fault
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calc_sticky_pair.F90
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730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_dipole_dipole.F90
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730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_eam.F90
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730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_gb.F90
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730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_reaction_field.F90
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730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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DUFF.cpp
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727
(22 years ago)
by tim:
fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90
molMembershipList use global index instead of local index
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do_Forces.F90
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726
(22 years ago)
by tim:
set default force substraction policy to PolicyByMass
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mpiSimulation.cpp
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726
(22 years ago)
by tim:
set default force substraction policy to PolicyByMass
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DumpWriter.cpp
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723
(22 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
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StatWriter.cpp
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723
(22 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
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SimInfo.hpp
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708
(22 years ago)
by tim:
user can setup seed in bass file now, if he does not specify any value for
seed, oopse will take the value of seconds of system time as seed
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Thermo.cpp
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708
(22 years ago)
by tim:
user can setup seed in bass file now, if he does not specify any value for
seed, oopse will take the value of seconds of system time as seed
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Atom.cpp
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707
(22 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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SimState.cpp
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707
(22 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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SRI.hpp
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707
(22 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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GhostBend.cpp
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707
(22 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)
|
|
ZConsWriter.hpp
|
699
(22 years ago)
by tim:
Tested MPI version of Z-Constraint Method
|
|
SimInfo.cpp
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699
(22 years ago)
by tim:
Tested MPI version of Z-Constraint Method
|
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mpiSimulation_module.F90
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694
(22 years ago)
by chuckv:
Added some profiling code -DPROFILE.
|
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InitializeFromFile.cpp
|
690
(22 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
|
DirectionalAtom.cpp
|
690
(22 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
|
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Atom.hpp
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689
(22 years ago)
by tim:
debugging globals
|
|
SimSetup.hpp
|
682
(22 years ago)
by tim:
added harmonical potential to z-constraint method
|
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EAM_FF.cpp
|
673
(22 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
|
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neighborLists.F90
|
673
(22 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
|
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Bend.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
ForceFields.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Bond.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
SimState.hpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Torsion.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
notifyCutoffs.F90
|
669
(22 years ago)
by chuckv:
Bug fixes for eam...
|
|
NPTim.cpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
|
NPTfm.cpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
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Molecule.cpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
|
Molecule.hpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
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AllIntegrator.hpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
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NPTf.cpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
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NPTi.cpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
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NVT.cpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
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ForceFields.hpp
|
657
(22 years ago)
by chuckv:
More bug fixes for eam.
|
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wrappers.F90
|
657
(22 years ago)
by chuckv:
More bug fixes for eam.
|
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ReadWrite.hpp
|
657
(22 years ago)
by chuckv:
More bug fixes for eam.
|
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DumpReader.cpp
|
656
(22 years ago)
by mmeineke:
working on the props code
|
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simulation_module.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
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force_globals.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
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status_module.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
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AbstractClasses.hpp
|
645
(22 years ago)
by tim:
*** empty log message ***
|
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fortranWrapDefines.hpp
|
635
(22 years ago)
by gezelter:
Changes for SSD/E
|
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atype_module.F90
|
633
(22 years ago)
by chuckv:
fixed spelling issue
|
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fInfo.c
|
632
(22 years ago)
by chuckv:
added info module
|
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LJFF.cpp
|
631
(22 years ago)
by chuckv:
Added massive changes for eam....
|
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fortranWrappers.cpp
|
631
(22 years ago)
by chuckv:
Added massive changes for eam....
|
|
fortranWrappers.hpp
|
631
(22 years ago)
by chuckv:
Added massive changes for eam....
|
|
fSimulation.h
|
626
(22 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.
|
|
calc_LJ_FF.F90
|
626
(22 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.
|
|
Thermo.hpp
|
614
(22 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
BondExtensions.cpp
|
597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
StreamTokenizer.cpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StreamTokenizer.hpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
TraPPE_ExFF.cpp
|
542
(22 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
|
randomSPRNG.hpp
|
450
(22 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
BendExtensions.cpp
|
438
(22 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
|
Exclude.cpp
|
438
(22 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
|
Exclude.hpp
|
435
(22 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
mpiSimulation.hpp
|
422
(22 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
|
|
mpiComponentPlan.h
|
405
(22 years ago)
by gezelter:
MPI stuff for passing out molecules
|
|
TorsionExtensions.cpp
|
378
(22 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
(22 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
(22 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.
|
|
Linux_ifc_machdep.F90
|
378
(22 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.
|
|
fForceField.h
|
378
(22 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
(22 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
(22 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
(22 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
(22 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.
|
