 ../
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obj/
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400
(21 years ago)
by mmeineke:
*** empty log message ***
|
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MPIobj/
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400
(21 years ago)
by mmeineke:
*** empty log message ***
|
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.
|
|
Bend.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.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.
|
|
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.
|
|
Linux_ifc_machdep.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.
|
|
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.
|
|
Bond.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.
|
|
fSimulation.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.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.
|
|
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.
|
|
Torsion.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.
|
|
TraPPEFF.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.
|
|
BondExtensions.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.
|
|
ReadWrite.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.
|
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mpiComponentPlan.h
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405
(21 years ago)
by gezelter:
MPI stuff for passing out molecules
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Atom.cpp
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413
(21 years ago)
by mmeineke:
fixed a couple of the "static" bugs in Atom and Exclude
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Atom.hpp
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413
(21 years ago)
by mmeineke:
fixed a couple of the "static" bugs in Atom and Exclude
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DirectionalAtom.cpp
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414
(21 years ago)
by mmeineke:
the skeleton for making the molecules is in place. ForceField needs to be updated next.
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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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SRI.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
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438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
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mpiSimulation_module.F90
|
441
(21 years ago)
by chuckv:
more bug fixes....
|
|
InitializeFromFile.cpp
|
447
(21 years ago)
by mmeineke:
fixed some small things with simError.h
|
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mpiSimulation.cpp
|
447
(21 years ago)
by mmeineke:
fixed some small things with simError.h
|
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randomSPRNG.hpp
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450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
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fortranWrappers.hpp
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461
(21 years ago)
by gezelter:
bug fixes to fortran wrappers
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wrappers.F90
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462
(21 years ago)
by gezelter:
bug fixes for compilation
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fortranWrappers.cpp
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462
(21 years ago)
by gezelter:
bug fixes for compilation
|
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atype_module.F90
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462
(21 years ago)
by gezelter:
bug fixes for compilation
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LJ_FF.cpp
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463
(21 years ago)
by gezelter:
Bug fixes for simulation module rewrites
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Makefile
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466
(21 years ago)
by gezelter:
Added ExtendedSystem infrastructure for NPT and NVT calculations
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neighborLists.F90
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480
(21 years ago)
by chuckv:
Moved expand neighborlist to init_FF.
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DumpWriter.cpp
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483
(21 years ago)
by gezelter:
fixes for NPT and NVT
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calc_gb.F90
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483
(21 years ago)
by gezelter:
fixes for NPT and NVT
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calc_reaction_field.F90
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483
(21 years ago)
by gezelter:
fixes for NPT and NVT
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ForceFields.cpp
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484
(21 years ago)
by gezelter:
Added volume and enthalpy to status file
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StatWriter.cpp
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484
(21 years ago)
by gezelter:
Added volume and enthalpy to status file
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Thermo.hpp
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484
(21 years ago)
by gezelter:
Added volume and enthalpy to status file
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Thermo.cpp
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486
(21 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
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calc_dipole_dipole.F90
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486
(21 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
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ExtendedSystem.hpp
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488
(21 years ago)
by gezelter:
Working on ConstantStress
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ExtendedSystem.cpp
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488
(21 years ago)
by gezelter:
Working on ConstantStress
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Molecule.hpp
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490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
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fortranWrapDefines.hpp
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490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
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Molecule.cpp
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490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
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SimInfo.cpp
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490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
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do_Forces.F90
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490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
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force_globals.F90
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491
(21 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
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simulation_module.F90
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491
(21 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
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calc_LJ_FF.F90
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491
(21 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
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calc_eam.F90
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497
(21 years ago)
by chuckv:
Fixed ordering on NVT calculation in integrators.
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SimSetup.hpp
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498
(21 years ago)
by mmeineke:
working on the system builder
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EAM_FF.cpp
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499
(21 years ago)
by chuckv:
More eam work.
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ForceFields.hpp
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500
(21 years ago)
by chuckv:
Added eam force files...
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calc_sticky_pair.F90
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534
(21 years ago)
by mmeineke:
optimized the ssd calc loop
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GhostBend.cpp
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539
(21 years ago)
by mmeineke:
fixed an a mismatched Ghostbend bug.
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AbstractClasses.hpp
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540
(21 years ago)
by mmeineke:
changed how NVT is now derived from Integrator
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SimInfo.hpp
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542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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f_verlet_constrained.F90
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542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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TraPPE_ExFF.cpp
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542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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Verlet.cpp
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542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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Integrator.hpp
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555
(21 years ago)
by mmeineke:
Added Teng's parmeters fro the ghost Bend in TraPPE_Ex
some work on the integrator. ( incomplete)
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Symplectic.cpp
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556
(21 years ago)
by mmeineke:
minor changes in an attempt to fix output times.
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SimSetup.cpp
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557
(21 years ago)
by mmeineke:
doing some work on SimSetup to clean it up / get it to work with the new Integrator.
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