Single version of energy minimization for argon is working, need to add constraint
member list fixes for rigid bodies
Added point-charge models to water.mdl file, updated ssd.bass to use new SSD name
Longer run time to test SSD water in MPI
Longer run time to test gold in MPI
Longer run time to test argon
Changed orientation lines from unit vectors to euler angles
Fixed old bass file
Energy Minimization method
fix a bug in copying string
Dumpwriter only write out the atoms on master nodes
Fixed a bug of sending message from master node to itself in DumpWriter.cpp and InitializeFromFile.cpp
Added third-party directory for code not written by us. Also added Mersenne Twister random number generator code. This will eventually replace sprng as the random number generator used by OOPSE.
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.
some work on trying to find the compression bug
add chi and eta to the comment line of dump file.
fixes for configure, sysBuild
added eam ForceField files to the init fixed an eam mpi parmeter setup bug added the init file to the makefile
Fixed bug in calc_eam.
added Au init file for eam.
goofing off to test NPTf and NPTi
*** empty log message ***
New Makefile for metals sample
Changes to autoconf / configure method of configuring OOPSE
EAM works...... Neighbor list also works.....
Bug fixes for eam...
More bug fixes for eam.
Added bass models for metals
Fixing force field line
Fixes for samples
Added bead lipid model to the sample directory
fixed up the TraPPE_Ex force field. there were some duplicate entries added a two chain lipid to the lipid.mdl in sample
added pentane to the alkane model file
It works (kinda)...
more bug fixes....
Fixes in MPI force calc and in Trappe_Ex parsing.
Fixes for Parallel thermalization
moving tests to samples
moved tests to samples