ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint
Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
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adding function shakeF in order to remove the constraint force along bond direction
single version of energy minimization is working.
Single version of energy minimization for argon is working, need to add constraint
Add some lines into global.cpp to make it work with energy minimization
begin unit test of minimizer
fix a bug in copying string
Dumpwriter only write out the atoms on master nodes
tagub is not a bug. Just roll it back fix a bug of copying string to a pointer Still have Seg fault, it looks like a random MPI seg fault in totalview
Added bitmask to do_forces property lookup
add chi and eta to the comment line of dump file.
Entered changes for configure into ChangeLog
updated the ChangeLog
Added: check uniqueness of molIndex
fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90 molMembershipList use global index instead of local index
updated the Changelog.
add index range checking into ZConstraint
Updated the ChangeLog, and Converted most of the SImInfo to use non-Isotropic boxes. wrapVector needs to be finished.
Makefile fixes, directory re-org, autoconf fixes
This commit was generated by cvs2svn to compensate for changes in r377, which included commits to RCS files with non-trunk default branches.
New OOPSE Tree
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