 ../
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
obj/
|
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.
|
|
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.
|
|
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.
|
|
mpiComponentPlan.h
|
405
(21 years ago)
by gezelter:
MPI stuff for passing out molecules
|
|
mpiSimulation.hpp
|
422
(21 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
|
|
Exclude.hpp
|
435
(21 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
BendExtensions.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
|
Exclude.cpp
|
438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
|
mpiSimulation.cpp
|
447
(21 years ago)
by mmeineke:
fixed some small things with simError.h
|
|
randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
StatWriter.cpp
|
484
(21 years ago)
by gezelter:
Added volume and enthalpy to status file
|
|
Molecule.hpp
|
490
(21 years ago)
by gezelter:
Bug fix in progress for NPT
|
|
force_globals.F90
|
491
(21 years ago)
by mmeineke:
fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.
|
|
GhostBend.cpp
|
539
(21 years ago)
by mmeineke:
fixed an a mismatched Ghostbend bug.
|
|
AbstractClasses.hpp
|
540
(21 years ago)
by mmeineke:
changed how NVT is now derived from Integrator
|
|
TraPPE_ExFF.cpp
|
542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
|
ForceFields.hpp
|
559
(21 years ago)
by mmeineke:
slowly converting to new integrator and forcefield names.
|
|
ReadWrite.hpp
|
586
(20 years ago)
by mmeineke:
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
|
|
InitializeFromFile.cpp
|
590
(20 years ago)
by mmeineke:
fixed some bugs
|
|
DumpWriter.cpp
|
591
(20 years ago)
by gezelter:
Fixed hmat in DumpWriter (MPI) and eor.
|
|
StreamTokenizer.cpp
|
593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StreamTokenizer.hpp
|
593
(20 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
BondExtensions.cpp
|
597
(20 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
Atom.cpp
|
599
(20 years ago)
by mmeineke:
added get and set routines to Atom and DirectionalAtom
|
|
DirectionalAtom.cpp
|
599
(20 years ago)
by mmeineke:
added get and set routines to Atom and DirectionalAtom
|
|
NVT.cpp
|
600
(20 years ago)
by gezelter:
Fixes for get and set routines in Atom and DirectionalAtom
|
|
Integrator.hpp
|
605
(20 years ago)
by gezelter:
Bugfix in NPTim, fixes for NPTfm
|
|
Molecule.cpp
|
610
(20 years ago)
by gezelter:
more archaic code fixes
|
|
Bond.cpp
|
610
(20 years ago)
by gezelter:
more archaic code fixes
|
|
NPTim.cpp
|
611
(20 years ago)
by gezelter:
Fixing pressure tensor
|
|
calc_gb.F90
|
611
(20 years ago)
by gezelter:
Fixing pressure tensor
|
|
Thermo.cpp
|
614
(20 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
Integrator.cpp
|
614
(20 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
SRI.hpp
|
614
(20 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
Thermo.hpp
|
614
(20 years ago)
by mmeineke:
fixed some bugs, Changed entry_plug to info where appropriate
|
|
SimSetup.hpp
|
616
(20 years ago)
by mmeineke:
cleaned up simSetup
|
|
NPTfm.cpp
|
617
(20 years ago)
by gezelter:
Fixes for the NPT ensembles
|
|
NPTf.cpp
|
617
(20 years ago)
by gezelter:
Fixes for the NPT ensembles
|
|
NPTi.cpp
|
617
(20 years ago)
by gezelter:
Fixes for the NPT ensembles
|
|
SimInfo.hpp
|
626
(20 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.
|
|
fSimulation.h
|
626
(20 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_dipole_dipole.F90
|
626
(20 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.
|
|
SimInfo.cpp
|
626
(20 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.
|
|
ForceFields.cpp
|
626
(20 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.
|
|
wrappers.F90
|
626
(20 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.
|
|
simulation_module.F90
|
626
(20 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.
|
|
SimSetup.cpp
|
626
(20 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
(20 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.
|
|
notifyCutoffs.F90
|
626
(20 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.
|
|
neighborLists.F90
|
626
(20 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_reaction_field.F90
|
626
(20 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.
|
|
mpiSimulation_module.F90
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
Makefile
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
LJFF.cpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
fortranWrappers.cpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
Atom.hpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
calc_eam.F90
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
fortranWrappers.hpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
EAM_FF.cpp
|
631
(20 years ago)
by chuckv:
Added massive changes for eam....
|
|
fInfo.c
|
632
(20 years ago)
by chuckv:
added info module
|
|
status_module.F90
|
632
(20 years ago)
by chuckv:
added info module
|
|
atype_module.F90
|
633
(20 years ago)
by chuckv:
fixed spelling issue
|
|
do_Forces.F90
|
634
(20 years ago)
by mmeineke:
commented out an eam line
|
|
fortranWrapDefines.hpp
|
635
(20 years ago)
by gezelter:
Changes for SSD/E
|
|
DUFF.cpp
|
635
(20 years ago)
by gezelter:
Changes for SSD/E
|
|
calc_sticky_pair.F90
|
636
(20 years ago)
by gezelter:
Fixes for SSD/E
|
