 ../
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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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AbstractClasses.hpp
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540
(22 years ago)
by mmeineke:
changed how NVT is now derived from Integrator
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Atom.cpp
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561
(22 years ago)
by mmeineke:
Most of the integrator and NVT seem to be working now.
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Atom.hpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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Bend.cpp
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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.
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BendExtensions.cpp
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438
(22 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
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Bond.cpp
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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.
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BondExtensions.cpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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DUFF.cpp
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594
(22 years ago)
by mmeineke:
working on som integrator bugs
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DipoleTestFF.cpp
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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.
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DirectionalAtom.cpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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DumpWriter.cpp
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591
(22 years ago)
by gezelter:
Fixed hmat in DumpWriter (MPI) and eor.
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EAM_FF.cpp
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499
(22 years ago)
by chuckv:
More eam work.
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Exclude.cpp
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438
(22 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
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Exclude.hpp
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435
(22 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
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ExtendedSystem.cpp
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488
(22 years ago)
by gezelter:
Working on ConstantStress
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ExtendedSystem.hpp
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488
(22 years ago)
by gezelter:
Working on ConstantStress
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ForceFields.cpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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ForceFields.hpp
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559
(22 years ago)
by mmeineke:
slowly converting to new integrator and forcefield names.
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GhostBend.cpp
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539
(22 years ago)
by mmeineke:
fixed an a mismatched Ghostbend bug.
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InitializeFromFile.cpp
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590
(22 years ago)
by mmeineke:
fixed some bugs
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Integrator.cpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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Integrator.hpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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LJFF.cpp
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561
(22 years ago)
by mmeineke:
Most of the integrator and NVT seem to be working now.
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Linux_ifc_machdep.F90
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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.
|
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Makefile
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
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Molecule.cpp
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490
(22 years ago)
by gezelter:
Bug fix in progress for NPT
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Molecule.hpp
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490
(22 years ago)
by gezelter:
Bug fix in progress for NPT
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NPTf.cpp
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590
(22 years ago)
by mmeineke:
fixed some bugs
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NPTi.cpp
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586
(22 years ago)
by mmeineke:
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
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NPTim.cpp
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596
(22 years ago)
by gezelter:
Working on NPTim
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NVT.cpp
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565
(22 years ago)
by gezelter:
Fixes to NVT. Check them!
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ReadWrite.hpp
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586
(22 years ago)
by mmeineke:
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
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SRI.hpp
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564
(22 years ago)
by mmeineke:
added Harmonic bod into the DUFF forcefield and BondExtensions.cpp
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SimInfo.cpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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SimInfo.hpp
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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SimSetup.cpp
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586
(22 years ago)
by mmeineke:
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
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SimSetup.hpp
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498
(22 years ago)
by mmeineke:
working on the system builder
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StatWriter.cpp
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484
(22 years ago)
by gezelter:
Added volume and enthalpy to status file
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StreamTokenizer.cpp
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593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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StreamTokenizer.hpp
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593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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Thermo.cpp
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590
(22 years ago)
by mmeineke:
fixed some bugs
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Thermo.hpp
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588
(22 years ago)
by gezelter:
Bunch of 1-d array -> 2-d array stuff
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Torsion.cpp
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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.
|
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TorsionExtensions.cpp
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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.
|
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TraPPE_ExFF.cpp
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542
(22 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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Verlet.cpp
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542
(22 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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atype_module.F90
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462
(22 years ago)
by gezelter:
bug fixes for compilation
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calc_LJ_FF.F90
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491
(22 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
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calc_dipole_dipole.F90
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486
(22 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
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calc_eam.F90
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497
(22 years ago)
by chuckv:
Fixed ordering on NVT calculation in integrators.
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calc_gb.F90
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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calc_reaction_field.F90
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483
(22 years ago)
by gezelter:
fixes for NPT and NVT
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calc_sticky_pair.F90
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534
(22 years ago)
by mmeineke:
optimized the ssd calc loop
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do_Forces.F90
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597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
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fForceField.h
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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.
|
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fSimulation.h
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569
(22 years ago)
by mmeineke:
working on adding the box matrix to everything.
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f_verlet_constrained.F90
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542
(22 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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forceFactory.hpp
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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.
|
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force_globals.F90
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491
(22 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
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fortranWrapDefines.hpp
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569
(22 years ago)
by mmeineke:
working on adding the box matrix to everything.
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fortranWrappers.cpp
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462
(22 years ago)
by gezelter:
bug fixes for compilation
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fortranWrappers.hpp
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461
(22 years ago)
by gezelter:
bug fixes to fortran wrappers
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mpiComponentPlan.h
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405
(22 years ago)
by gezelter:
MPI stuff for passing out molecules
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mpiForceField.c
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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.
|
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mpiSimulation.cpp
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447
(22 years ago)
by mmeineke:
fixed some small things with simError.h
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mpiSimulation.hpp
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422
(22 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
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mpiSimulation_module.F90
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441
(22 years ago)
by chuckv:
more bug fixes....
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neighborLists.F90
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480
(22 years ago)
by chuckv:
Moved expand neighborlist to init_FF.
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randomSPRNG.cpp
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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.
|
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randomSPRNG.hpp
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450
(22 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
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simulation_module.F90
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570
(22 years ago)
by gezelter:
Fixes for flexi-BOX
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vector_class.F90
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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.
|
|
wrappers.F90
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572
(22 years ago)
by mmeineke:
fixed the bugs introduced by switching the periodic box to a matrix
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