../
|
obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
wrappers.F90
|
572
(21 years ago)
by mmeineke:
fixed the bugs introduced by switching the periodic box to a matrix
|
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.
|
simulation_module.F90
|
570
(21 years ago)
by gezelter:
Fixes for flexi-BOX
|
randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
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.
|
neighborLists.F90
|
480
(21 years ago)
by chuckv:
Moved expand neighborlist to init_FF.
|
mpiSimulation_module.F90
|
441
(21 years ago)
by chuckv:
more bug fixes....
|
mpiSimulation.hpp
|
422
(21 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
|
mpiSimulation.cpp
|
447
(21 years ago)
by mmeineke:
fixed some small things with simError.h
|
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.
|
mpiComponentPlan.h
|
405
(21 years ago)
by gezelter:
MPI stuff for passing out molecules
|
fortranWrappers.hpp
|
461
(21 years ago)
by gezelter:
bug fixes to fortran wrappers
|
fortranWrappers.cpp
|
462
(21 years ago)
by gezelter:
bug fixes for compilation
|
fortranWrapDefines.hpp
|
569
(21 years ago)
by mmeineke:
working on adding the box matrix to everything.
|
force_globals.F90
|
491
(21 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
|
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.
|
f_verlet_constrained.F90
|
542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
fSimulation.h
|
569
(21 years ago)
by mmeineke:
working on adding the box matrix to everything.
|
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.
|
do_Forces.F90
|
572
(21 years ago)
by mmeineke:
fixed the bugs introduced by switching the periodic box to a matrix
|
calc_sticky_pair.F90
|
534
(21 years ago)
by mmeineke:
optimized the ssd calc loop
|
calc_reaction_field.F90
|
483
(21 years ago)
by gezelter:
fixes for NPT and NVT
|
calc_gb.F90
|
483
(21 years ago)
by gezelter:
fixes for NPT and NVT
|
calc_eam.F90
|
497
(21 years ago)
by chuckv:
Fixed ordering on NVT calculation in integrators.
|
calc_dipole_dipole.F90
|
486
(21 years ago)
by mmeineke:
fixed a bug in symplectic, where presure was only being calculated the first time through.
|
calc_LJ_FF.F90
|
491
(21 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
|
atype_module.F90
|
462
(21 years ago)
by gezelter:
bug fixes for compilation
|
Verlet.cpp
|
542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
TraPPE_ExFF.cpp
|
542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
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.
|
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.
|
Thermo.hpp
|
561
(21 years ago)
by mmeineke:
Most of the integrator and NVT seem to be working now.
|
Thermo.cpp
|
574
(21 years ago)
by gezelter:
NPTi
|
StatWriter.cpp
|
484
(21 years ago)
by gezelter:
Added volume and enthalpy to status file
|
SimSetup.hpp
|
498
(21 years ago)
by mmeineke:
working on the system builder
|
SimSetup.cpp
|
580
(21 years ago)
by gezelter:
Fixes and merging NPTf
|
SimInfo.hpp
|
574
(21 years ago)
by gezelter:
NPTi
|
SimInfo.cpp
|
574
(21 years ago)
by gezelter:
NPTi
|
SRI.hpp
|
564
(21 years ago)
by mmeineke:
added Harmonic bod into the DUFF forcefield and BondExtensions.cpp
|
ReadWrite.hpp
|
572
(21 years ago)
by mmeineke:
fixed the bugs introduced by switching the periodic box to a matrix
|
NVT.cpp
|
565
(21 years ago)
by gezelter:
Fixes to NVT. Check them!
|
NPTi.cpp
|
578
(21 years ago)
by gezelter:
Fixes for both NPTf and NPTi
|
NPTf.cpp
|
580
(21 years ago)
by gezelter:
Fixes and merging NPTf
|
Molecule.hpp
|
490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
|
Molecule.cpp
|
490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
|
Makefile
|
578
(21 years ago)
by gezelter:
Fixes for both NPTf and NPTi
|
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.
|
LJFF.cpp
|
561
(21 years ago)
by mmeineke:
Most of the integrator and NVT seem to be working now.
|
Integrator.hpp
|
576
(21 years ago)
by gezelter:
*** empty log message ***
|
Integrator.cpp
|
572
(21 years ago)
by mmeineke:
fixed the bugs introduced by switching the periodic box to a matrix
|
InitializeFromFile.cpp
|
447
(21 years ago)
by mmeineke:
fixed some small things with simError.h
|
GhostBend.cpp
|
539
(21 years ago)
by mmeineke:
fixed an a mismatched Ghostbend bug.
|
ForceFields.hpp
|
559
(21 years ago)
by mmeineke:
slowly converting to new integrator and forcefield names.
|
ForceFields.cpp
|
572
(21 years ago)
by mmeineke:
fixed the bugs introduced by switching the periodic box to a matrix
|
ExtendedSystem.hpp
|
488
(21 years ago)
by gezelter:
Working on ConstantStress
|
ExtendedSystem.cpp
|
488
(21 years ago)
by gezelter:
Working on ConstantStress
|
Exclude.hpp
|
435
(21 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
Exclude.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
EAM_FF.cpp
|
499
(21 years ago)
by chuckv:
More eam work.
|
DumpWriter.cpp
|
572
(21 years ago)
by mmeineke:
fixed the bugs introduced by switching the periodic box to a matrix
|
DirectionalAtom.cpp
|
414
(21 years ago)
by mmeineke:
the skeleton for making the molecules is in place. ForceField needs to be updated next.
|
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.
|
DUFF.cpp
|
564
(21 years ago)
by mmeineke:
added Harmonic bod into the DUFF forcefield and BondExtensions.cpp
|
BondExtensions.cpp
|
564
(21 years ago)
by mmeineke:
added Harmonic bod into the DUFF forcefield and BondExtensions.cpp
|
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.
|
BendExtensions.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
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.
|
Atom.hpp
|
413
(21 years ago)
by mmeineke:
fixed a couple of the "static" bugs in Atom and Exclude
|
Atom.cpp
|
561
(21 years ago)
by mmeineke:
Most of the integrator and NVT seem to be working now.
|
AbstractClasses.hpp
|
540
(21 years ago)
by mmeineke:
changed how NVT is now derived from Integrator
|