 ../
|
obj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
|
MPIobj/
|
400
(22 years ago)
by mmeineke:
*** empty log message ***
|
wrappers.F90
|
657
(22 years ago)
by chuckv:
More bug fixes for eam.
|
|
vector_class.F90
|
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.
|
|
status_module.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
|
simulation_module.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
randomSPRNG.hpp
|
450
(22 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
|
|
randomSPRNG.cpp
|
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.
|
|
notifyCutoffs.F90
|
669
(22 years ago)
by chuckv:
Bug fixes for eam...
|
|
neighborLists.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
mpiSimulation_module.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
mpiSimulation.hpp
|
422
(22 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
|
|
mpiSimulation.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
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.
|
|
mpiForceField.c
|
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.
|
|
mpiComponentPlan.h
|
405
(22 years ago)
by gezelter:
MPI stuff for passing out molecules
|
|
fortranWrappers.hpp
|
631
(22 years ago)
by chuckv:
Added massive changes for eam....
|
|
fortranWrappers.cpp
|
793
(22 years ago)
by mmeineke:
added mpif90 mod check back
same for conifig.in
fixed wrappers to extern "C"
|
|
fortranWrapDefines.hpp
|
635
(22 years ago)
by gezelter:
Changes for SSD/E
|
|
force_globals.F90
|
648
(22 years ago)
by chuckv:
Finished most code for eam....
|
|
forceFactory.hpp
|
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.
|
|
fSimulation.h
|
626
(22 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.
|
|
fInfo.c
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
fForceField.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.
|
|
do_Forces.F90
|
801
(22 years ago)
by chuckv:
Fixed bug in calc_eam.
|
|
definitions_module.F90
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
config.h.in
|
747
(22 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
|
calc_sticky_pair.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_reaction_field.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_gb.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_eam.F90
|
801
(22 years ago)
by chuckv:
Fixed bug in calc_eam.
|
|
calc_dipole_dipole.F90
|
730
(22 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
|
|
calc_LJ_FF.F90
|
790
(22 years ago)
by mmeineke:
fixed a lot of warnings and errors found with SUN's SUNWspro.s1s7
|
|
atype_module.F90
|
633
(22 years ago)
by chuckv:
fixed spelling issue
|
|
ZConstraint.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
ZConsWriter.hpp
|
699
(22 years ago)
by tim:
Tested MPI version of Z-Constraint Method
|
|
ZConsWriter.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
TraPPE_ExFF.cpp
|
542
(22 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
|
|
TorsionExtensions.cpp
|
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.
|
|
Torsion.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Thermo.hpp
|
799
(22 years ago)
by mmeineke:
removed entahlpy from the statwriter and thermo.
|
|
Thermo.cpp
|
799
(22 years ago)
by mmeineke:
removed entahlpy from the statwriter and thermo.
|
|
StreamTokenizer.hpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StreamTokenizer.cpp
|
593
(22 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
|
StatWriter.cpp
|
799
(22 years ago)
by mmeineke:
removed entahlpy from the statwriter and thermo.
|
|
SimState.hpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
SimState.cpp
|
707
(22 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)
|
|
SimSetup.hpp
|
682
(22 years ago)
by tim:
added harmonical potential to z-constraint method
|
|
SimSetup.cpp
|
814
(22 years ago)
by mmeineke:
added eam ForceField files to the init
fixed an eam mpi parmeter setup bug
|
|
SimInfo.hpp
|
797
(22 years ago)
by mmeineke:
changed the formating ogf the error statements in simError
added a function to get the maxCutoff
|
|
SimInfo.cpp
|
790
(22 years ago)
by mmeineke:
fixed a lot of warnings and errors found with SUN's SUNWspro.s1s7
|
|
SRI.hpp
|
707
(22 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)
|
|
ReadWrite.hpp
|
804
(22 years ago)
by mmeineke:
Changed DumpReader to use linked lists instead of a vector.
Fixed the makefile to build DumpReader.cpp
Removed a comment output in Exclude.cpp
Modified DumpWriter and Integrator to write an eor file every time a frame is written.
This lets the .eor file represent the last written frame of a simulation.
|
|
NVT.cpp
|
778
(22 years ago)
by mmeineke:
added NPT base class. NPTi is up to date. NPTf is not.
|
|
NPTxyz.cpp
|
812
(22 years ago)
by mmeineke:
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
|
|
NPTi.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
NPTf.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
NPT.cpp
|
780
(22 years ago)
by mmeineke:
Converted NPTf to work with the NPT base class.
Removed NPTfm and NPTim from cvs
|
|
Molecule.hpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
|
Molecule.cpp
|
658
(22 years ago)
by tim:
Added Z constraint.
|
|
Makefile.in
|
812
(22 years ago)
by mmeineke:
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
|
|
Make.dep
|
780
(22 years ago)
by mmeineke:
Converted NPTf to work with the NPT base class.
Removed NPTfm and NPTim from cvs
|
|
LJFF.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
Integrator.hpp
|
812
(22 years ago)
by mmeineke:
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
|
|
Integrator.cpp
|
804
(22 years ago)
by mmeineke:
Changed DumpReader to use linked lists instead of a vector.
Fixed the makefile to build DumpReader.cpp
Removed a comment output in Exclude.cpp
Modified DumpWriter and Integrator to write an eor file every time a frame is written.
This lets the .eor file represent the last written frame of a simulation.
|
|
InitializeFromFile.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
GhostBend.cpp
|
707
(22 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)
|
|
GenericData.hpp
|
789
(22 years ago)
by mmeineke:
light change in syntax. no signifigant change.
|
|
GenericData.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
ForceFields.hpp
|
657
(22 years ago)
by chuckv:
More bug fixes for eam.
|
|
ForceFields.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
Exclude.hpp
|
435
(22 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
|
Exclude.cpp
|
804
(22 years ago)
by mmeineke:
Changed DumpReader to use linked lists instead of a vector.
Fixed the makefile to build DumpReader.cpp
Removed a comment output in Exclude.cpp
Modified DumpWriter and Integrator to write an eor file every time a frame is written.
This lets the .eor file represent the last written frame of a simulation.
|
|
EAM_FF.cpp
|
814
(22 years ago)
by mmeineke:
added eam ForceField files to the init
fixed an eam mpi parmeter setup bug
|
|
DumpWriter.cpp
|
804
(22 years ago)
by mmeineke:
Changed DumpReader to use linked lists instead of a vector.
Fixed the makefile to build DumpReader.cpp
Removed a comment output in Exclude.cpp
Modified DumpWriter and Integrator to write an eor file every time a frame is written.
This lets the .eor file represent the last written frame of a simulation.
|
|
DumpReader.cpp
|
804
(22 years ago)
by mmeineke:
Changed DumpReader to use linked lists instead of a vector.
Fixed the makefile to build DumpReader.cpp
Removed a comment output in Exclude.cpp
Modified DumpWriter and Integrator to write an eor file every time a frame is written.
This lets the .eor file represent the last written frame of a simulation.
|
|
DirectionalAtom.cpp
|
788
(22 years ago)
by mmeineke:
fixed some additional remarks from icc -w3 (extra verbose output)
|
|
DipoleTestFF.cpp
|
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.
|
|
DUFF.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
BondExtensions.cpp
|
597
(22 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
|
Bond.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
BendExtensions.cpp
|
438
(22 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
|
Bend.cpp
|
670
(22 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
|
Atom.hpp
|
802
(22 years ago)
by mmeineke:
Contiuned work on staticProps. should be in a position where it will compile and run first runs.
|
|
Atom.cpp
|
787
(22 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
|
AllIntegrator.hpp
|
812
(22 years ago)
by mmeineke:
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
|
|
AbstractClasses.hpp
|
763
(22 years ago)
by tim:
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
|
