 ../
|
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
|
619
(21 years ago)
by mmeineke:
fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.
|
|
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.
|
|
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
|
619
(21 years ago)
by mmeineke:
fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.
|
|
calc_sticky_pair.F90
|
611
(21 years ago)
by gezelter:
Fixing pressure tensor
|
|
calc_reaction_field.F90
|
611
(21 years ago)
by gezelter:
Fixing pressure tensor
|
|
calc_gb.F90
|
611
(21 years ago)
by gezelter:
Fixing pressure tensor
|
|
calc_eam.F90
|
497
(21 years ago)
by chuckv:
Fixed ordering on NVT calculation in integrators.
|
|
calc_dipole_dipole.F90
|
619
(21 years ago)
by mmeineke:
fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.
|
|
calc_LJ_FF.F90
|
619
(21 years ago)
by mmeineke:
fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.
|
|
atype_module.F90
|
462
(21 years ago)
by gezelter:
bug fixes for compilation
|
|
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
|
614
(21 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
Thermo.cpp
|
614
(21 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
StreamTokenizer.hpp
|
593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StreamTokenizer.cpp
|
593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StatWriter.cpp
|
484
(21 years ago)
by gezelter:
Added volume and enthalpy to status file
|
|
SimSetup.hpp
|
616
(21 years ago)
by mmeineke:
cleaned up simSetup
|
|
SimSetup.cpp
|
616
(21 years ago)
by mmeineke:
cleaned up simSetup
|
|
SimInfo.hpp
|
597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
SimInfo.cpp
|
619
(21 years ago)
by mmeineke:
fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.
|
|
SRI.hpp
|
614
(21 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
ReadWrite.hpp
|
586
(21 years ago)
by mmeineke:
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
|
|
NVT.cpp
|
600
(21 years ago)
by gezelter:
Fixes for get and set routines in Atom and DirectionalAtom
|
|
NPTim.cpp
|
611
(21 years ago)
by gezelter:
Fixing pressure tensor
|
|
NPTi.cpp
|
617
(21 years ago)
by gezelter:
Fixes for the NPT ensembles
|
|
NPTfm.cpp
|
617
(21 years ago)
by gezelter:
Fixes for the NPT ensembles
|
|
NPTf.cpp
|
617
(21 years ago)
by gezelter:
Fixes for the NPT ensembles
|
|
Molecule.hpp
|
490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
|
|
Molecule.cpp
|
610
(21 years ago)
by gezelter:
more archaic code fixes
|
|
Makefile
|
616
(21 years ago)
by mmeineke:
cleaned up simSetup
|
|
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
|
605
(21 years ago)
by gezelter:
Bugfix in NPTim, fixes for NPTfm
|
|
Integrator.cpp
|
614
(21 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
InitializeFromFile.cpp
|
590
(21 years ago)
by mmeineke:
fixed some bugs
|
|
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
|
597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
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
|
591
(21 years ago)
by gezelter:
Fixed hmat in DumpWriter (MPI) and eor.
|
|
DirectionalAtom.cpp
|
599
(21 years ago)
by mmeineke:
added get and set routines to Atom and DirectionalAtom
|
|
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
|
594
(21 years ago)
by mmeineke:
working on som integrator bugs
|
|
BondExtensions.cpp
|
597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
Bond.cpp
|
610
(21 years ago)
by gezelter:
more archaic code fixes
|
|
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
|
611
(21 years ago)
by gezelter:
Fixing pressure tensor
|
|
Atom.cpp
|
599
(21 years ago)
by mmeineke:
added get and set routines to Atom and DirectionalAtom
|
|
AbstractClasses.hpp
|
540
(21 years ago)
by mmeineke:
changed how NVT is now derived from Integrator
|
