../
|
obj/
|
400
(21 years ago)
by mmeineke:
*** empty log message ***
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MPIobj/
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400
(21 years ago)
by mmeineke:
*** empty log message ***
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wrappers.F90
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657
(21 years ago)
by chuckv:
More bug fixes for eam.
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vector_class.F90
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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.
|
timing.F90
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892
(20 years ago)
by chuckv:
Fixes to profile code.
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status_module.F90
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648
(21 years ago)
by chuckv:
Finished most code for eam....
|
simulation_module.F90
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747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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randomSPRNG.hpp
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450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
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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.
|
oopseMPI_module.F90
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858
(20 years ago)
by chuckv:
Added support for compiling fortran without use of mpich modules. We use mpif.h instead.:
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notifyCutoffs.F90
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845
(20 years ago)
by gezelter:
bug fixes for rList problems
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neighborLists.F90
|
872
(20 years ago)
by chrisfen:
Fixed a bug in SimInfo ordering of radii
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mpiSimulation_module.F90
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883
(20 years ago)
by chuckv:
Added functions for simple profiling in fortran.
|
mpiSimulation.hpp
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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.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.
|
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
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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.
|
mdProfile.hpp
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884
(20 years ago)
by mmeineke:
added some profile functionality
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mdProfile.cpp
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892
(20 years ago)
by chuckv:
Fixes to profile code.
|
fortranWrappers.hpp
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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
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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.
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fortranWrapDefines.hpp
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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.
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force_globals.F90
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648
(21 years ago)
by chuckv:
Finished most code for eam....
|
forceFactory.hpp
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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
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626
(21 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.
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fInfo.c
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747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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fForceField.h
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834
(20 years ago)
by gezelter:
Compatibility fixes
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do_Forces.F90
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891
(20 years ago)
by mmeineke:
More profiling fixes.
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definitions_module.F90
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747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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config.h.in
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747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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calc_sticky_pair.F90
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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
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calc_reaction_field.F90
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730
(21 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_gb.F90
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730
(21 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_eam.F90
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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.
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calc_dipole_dipole.F90
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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
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calc_LJ_FF.F90
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834
(20 years ago)
by gezelter:
Compatibility fixes
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atype_module.F90
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633
(21 years ago)
by chuckv:
fixed spelling issue
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ZConstraint.cpp
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830
(20 years ago)
by gezelter:
fixes for compatibility
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ZConsWriter.hpp
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699
(21 years ago)
by tim:
Tested MPI version of Z-Constraint Method
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ZConsWriter.cpp
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830
(20 years ago)
by gezelter:
fixes for compatibility
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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.
|
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
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670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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Thermo.hpp
|
799
(20 years ago)
by mmeineke:
removed entahlpy from the statwriter and thermo.
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Thermo.cpp
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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
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StreamTokenizer.hpp
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593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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StreamTokenizer.cpp
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593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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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.
|
SimState.hpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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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.
|
SimSetup.hpp
|
823
(20 years ago)
by mmeineke:
added routines for the sysbuilder to work with simSetup
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SimSetup.cpp
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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.
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SimInfo.hpp
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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.cpp
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874
(20 years ago)
by mmeineke:
added a more verbose error message in SimInfo. Added a more informative error message in InitializeFromFile
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SRI.hpp
|
707
(21 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)
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ReadWrite.hpp
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
NVT.cpp
|
855
(20 years ago)
by mmeineke:
added the following parameters to BASS:
* useInitialExtendedSystemState
* orthoBoxTolerance
* useIntiTime => useInitialTime
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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.
|
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.
|
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.
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NPT.cpp
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857
(20 years ago)
by mmeineke:
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
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Molecule.hpp
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658
(21 years ago)
by tim:
Added Z constraint.
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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.
|
Makefile.in
|
891
(20 years ago)
by mmeineke:
More profiling fixes.
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Make.dep
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855
(20 years ago)
by mmeineke:
added the following parameters to BASS:
* useInitialExtendedSystemState
* orthoBoxTolerance
* useIntiTime => useInitialTime
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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.
|
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.
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Integrator.cpp
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892
(20 years ago)
by chuckv:
Fixes to profile code.
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InitializeFromFile.cpp
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874
(20 years ago)
by mmeineke:
added a more verbose error message in SimInfo. Added a more informative error message in InitializeFromFile
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GhostBend.cpp
|
707
(21 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
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
GenericData.cpp
|
787
(20 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
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.
|
ForceFields.cpp
|
892
(20 years ago)
by chuckv:
Fixes to profile code.
|
Exclude.hpp
|
435
(21 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
|
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.
|
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.
|
DumpWriter.cpp
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|
DumpReader.cpp
|
847
(20 years ago)
by mmeineke:
added template stuff to the Maikefile template
little changes to some printf format statements
|
DirectionalAtom.cpp
|
878
(20 years ago)
by gezelter:
Changes for gradients (to do minimizations)
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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.
|
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.
|
BondExtensions.cpp
|
597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
Bond.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
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.
|
Bend.cpp
|
670
(21 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
|
Atom.hpp
|
878
(20 years ago)
by gezelter:
Changes for gradients (to do minimizations)
|
Atom.cpp
|
787
(20 years ago)
by mmeineke:
cleaned things with gcc -Wall and g++ -Wall
|
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.
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AbstractClasses.hpp
|
837
(20 years ago)
by tim:
add chi and eta to the comment line of dump file.
|