 ../
|
obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
|
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.
|
|
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.
|
|
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.
|
|
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.
|
|
Exclude.hpp
|
435
(21 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
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
|
|
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.
|
|
force_globals.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
status_module.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
wrappers.F90
|
657
(20 years ago)
by chuckv:
More bug fixes for eam.
|
|
Molecule.hpp
|
658
(20 years ago)
by tim:
Added Z constraint.
|
|
Bend.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Bond.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
SimState.hpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Torsion.cpp
|
670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
ZConsWriter.hpp
|
699
(20 years ago)
by tim:
Tested MPI version of Z-Constraint Method
|
|
GhostBend.cpp
|
707
(20 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
|
|
SRI.hpp
|
707
(20 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
|
|
calc_gb.F90
|
730
(20 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_reaction_field.F90
|
730
(20 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
config.h.in
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
simulation_module.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
fInfo.c
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
definitions_module.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
GenericData.cpp
|
787
(20 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
Atom.cpp
|
787
(20 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
Thermo.hpp
|
799
(20 years ago)
by mmeineke:
removed entahlpy from the statwriter and thermo.
|
|
AllIntegrator.hpp
|
812
(20 years ago)
by mmeineke:
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
|
|
SimSetup.hpp
|
823
(20 years ago)
by mmeineke:
added routines for the sysbuilder to work with simSetup
|
|
LJFF.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
BendExtensions.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
DUFF.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
SimState.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
randomSPRNG.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
Exclude.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
Molecule.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
StatWriter.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
DipoleTestFF.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
mpiSimulation.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
TraPPE_ExFF.cpp
|
829
(20 years ago)
by gezelter:
replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.
|
|
ZConstraint.cpp
|
830
(20 years ago)
by gezelter:
fixes for compatibility
|
|
ZConsWriter.cpp
|
830
(20 years ago)
by gezelter:
fixes for compatibility
|
|
calc_LJ_FF.F90
|
834
(20 years ago)
by gezelter:
Compatibility fixes
|
|
fForceField.h
|
834
(20 years ago)
by gezelter:
Compatibility fixes
|
|
fortranWrapDefines.hpp
|
836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
mpiComponentPlan.h
|
836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
fortranWrappers.cpp
|
836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
fortranWrappers.hpp
|
836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
mpiSimulation.hpp
|
836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
ForceFields.hpp
|
836
(20 years ago)
by mmeineke:
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
|
|
GenericData.hpp
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
|
DumpWriter.cpp
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
|
ReadWrite.hpp
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
|
AbstractClasses.hpp
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
|
calc_dipole_dipole.F90
|
843
(20 years ago)
by mmeineke:
fixed a stdlib.h include error in bass.l
fixed a little bug in the first time step, regarding the setting of ecr and est in fortran
|
|
calc_sticky_pair.F90
|
843
(20 years ago)
by mmeineke:
fixed a stdlib.h include error in bass.l
fixed a little bug in the first time step, regarding the setting of ecr and est in fortran
|
|
notifyCutoffs.F90
|
845
(20 years ago)
by gezelter:
bug fixes for rList problems
|
|
DumpReader.cpp
|
847
(20 years ago)
by mmeineke:
added template stuff to the Maikefile template
little changes to some printf format statements
|
|
Thermo.cpp
|
853
(20 years ago)
by mmeineke:
did a merge by hand from the new-templateless branch to the main trunk.
bug Fixes include:
* fixed the switching function from ortho to non-ortho box.
!!!!! THis was responsible for all of the sudden deaths we saw.
* some formating in the string when we write out the extended system state.
* added NPT.cpp to the makefile.in
|
|
NVT.cpp
|
855
(20 years ago)
by mmeineke:
added the following parameters to BASS:
* useInitialExtendedSystemState
* orthoBoxTolerance
* useIntiTime => useInitialTime
|
|
Make.dep
|
855
(20 years ago)
by mmeineke:
added the following parameters to BASS:
* useInitialExtendedSystemState
* orthoBoxTolerance
* useIntiTime => useInitialTime
|
|
Integrator.hpp
|
857
(20 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
NPTf.cpp
|
857
(20 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
NPTi.cpp
|
857
(20 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
NPT.cpp
|
857
(20 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
NPTxyz.cpp
|
857
(20 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
|
|
oopseMPI_module.F90
|
858
(20 years ago)
by chuckv:
Added support for compiling fortran without use of mpich modules. We use mpif.h instead.:
|
|
SimSetup.cpp
|
859
(20 years ago)
by mmeineke:
reordered the rcut/ecr/boxSize initialization
removed the rcut/ecr shrink and grow algorithm. the simulation will now exit when it runs into rcut or ecr.
|
|
EAM_FF.cpp
|
859
(20 years ago)
by mmeineke:
reordered the rcut/ecr/boxSize initialization
removed the rcut/ecr shrink and grow algorithm. the simulation will now exit when it runs into rcut or ecr.
|
|
SimInfo.hpp
|
859
(20 years ago)
by mmeineke:
reordered the rcut/ecr/boxSize initialization
removed the rcut/ecr shrink and grow algorithm. the simulation will now exit when it runs into rcut or ecr.
|
|
neighborLists.F90
|
872
(20 years ago)
by chrisfen:
Fixed a bug in SimInfo ordering of radii
|
|
InitializeFromFile.cpp
|
874
(20 years ago)
by mmeineke:
added a more verbose error message in SimInfo. Added a more informative error message in InitializeFromFile
|
|
SimInfo.cpp
|
874
(20 years ago)
by mmeineke:
added a more verbose error message in SimInfo. Added a more informative error message in InitializeFromFile
|
|
Atom.hpp
|
878
(20 years ago)
by gezelter:
Changes for gradients (to do minimizations)
|
|
DirectionalAtom.cpp
|
878
(20 years ago)
by gezelter:
Changes for gradients (to do minimizations)
|
|
calc_eam.F90
|
882
(20 years ago)
by chuckv:
Fixed bug in parallel EAM. rho_row and rho_col were scattered into the same array. Unfortunately, MPI zeros the array between scatters so half of the sum was being lost. Fixed by added a temp array for column scatter, then sum loop over nlocal.
|
|
mpiSimulation_module.F90
|
883
(20 years ago)
by chuckv:
Added functions for simple profiling in fortran.
|
|
mdProfile.hpp
|
884
(20 years ago)
by mmeineke:
added some profile functionality
|
|
Makefile.in
|
891
(20 years ago)
by mmeineke:
More profiling fixes.
|
|
Integrator.cpp
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
ForceFields.cpp
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
mdProfile.cpp
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
timing.F90
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
|
atype_module.F90
|
894
(20 years ago)
by chuckv:
Added bitmask to do_forces property lookup
|
|
do_Forces.F90
|
894
(20 years ago)
by chuckv:
Added bitmask to do_forces property lookup
|
