Bug fixes in TraPPE. calc_LJ_FF.F90: Removed print lines. TraPPE_ExFF.cpp: Fixed so idents are being set.
more bug fixes...
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fixed a bug in the torsions.
Working on the Makefile
Fixed bugs in atype_module.F90 atype_module.F90:new_atype: status was reused for force field checks, created new variable FFcheckStatus to be result of FF checks.
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fixed some bugs. LJ argon works. Error calling new atype for SSD in TraPPE_Ex.
Fixed bugs. Single version now runs w/o segfault. Still a conservation of energy bug. do_Forces.F90: Fixed pot not being passed to do_pair. neighborLists.F90: Fixed bugs in checkNeighborLists atype_module.F90: Fixed bug with allocating atypes on each new_atype call.Now checks to see if atypes is null, then calles initialize(16). vector_class.F90: Fixed some bugs with how MatchList was being allocated.
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compiles and links. And promptly segfaults.
some initial bug fixes
added GB
last little changes before compiling and debuging
shed implementation of the Fortran interfaces.
getNlocal no longer in force_globals
brought force_globals back from the dead to fix circular references
adding more to the interface
bug fixes for new fForceField.h
working on the fortran init ForceField interface.
fortran-side fixes to play nice with C
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merged stable-0_5 into the main trunk
blah!
mostly compiles. interface twixt c and fortran is broken. (c needs to be brought up to date with fortran.)
Updated the Makefile to contain all of the new fortran
vector class tests correctly.
deprecated the ssd forcefield in C++
Bug fixes in vector_class.
fixed some bugs in BendStamp from when Ghost Bend was implemented.
fixes for the exclude lists
initialization routines, bug fixes, exclude lists
Fixed some more compile bugs in do_Forces.F90.
forceGlobals is gone (part3)
Stick a fork in it. It's rare.
bye bye atypeGlobals (part2)
bye bye forceGlobals (part 1)
fixes for major rewrite
Massive rewrite
MPI bug fix
bunch of fixes
Massive sticky rewrite
added the force parameter files into the distribution
Fixed mixing list to work with new atypes using vector class.
rearranging source files
Added allocation of module arrays.
Bug fixes
Fixed bugs, added logical routines
Changes to vector_class and removed all traces of linked list.
Fixed a bug
Did a bunch of match/find routines
Bunch o' stuff, particularly the vector_class.F90 module
finished adding the ghostBend into the TraPPE_Ex force Field
Changed generic lists so they work correctly
Massive rewrite underway. This way be dragons.
Added ghostBend into SimSetup. only need to add awareness to TraPPE_Ex
Changed names of calculation modules for do_Forces.
More changes to code. Hopefully these will commit smoothly.
some cleanup
Removed extra copy of dipole dipole
added the ghost bend bend type.
Added stuff for Dipole/Dipole and ReactionField
GhostBend addition
added fortranWrappers and Forcefield.cpp to the makefile
implemented the new fortran force interface
More code clean-up.
Dan Goes Crazy
dded more static arrays to the Atom class;
Split force loop into subroutines. Moved wrap out of simulation module.
finished conversion of all function wrapping into fortranWrappers.cpp and .hpp respectively
cleaning up all of the function wrapping
Changed code to use one generic force loop. Only one super atype that has all information is now used.
overhauled TraPPE_Ex forcfield in C++
Made changes to lj_FF.cpp to pass stress tensor.
added randomSPRNG.hpp to the package (oops, should have beenthere to begin with.) added ssdFF++.cpp to the makefile
Changed lj_FF to use new neighbor list module.
fixed some changes to the Globals in libBASS Added some files to the Makefile and added ssdFF++.cpp to the C++ side of things
fixed some changes to the Globals in libBASS
OOPSE has been braought up to date with the mdtools devfelopment tree. mdtools should no longer be used. All development should take place in the OOPSE tree.
added changelog and NEws info
incremented the version to 0.6
oose and oopse build and distribute!
oopse compiles and links!
oose builds and links oopse builds but can't find mpich++
libmdCode builds.
added mpi for libmdCode (still working out the kinks)
added some checks for libmpich and got single processor to build in libmdCode
dded some stuff
working on getting this distribution working
added libmdCode and a couple help scripts
libBASS and libmpiBASS are completely self encapsulated.
added mpiBASS.c and .h for the mpi libraries
Successfully added all the source for libBASS