Adding experimental branch for calculation of the heatflux based on old version of OpenMD. This will need to be ported to the development branch later.
This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.
be careful with non-EAM types in density calc
fixed an initialization bug in eam
fixed a cutoff bug (i think) in calc_eam_prepair_rho
removing cruft (atom numbers, do_pot, do_stress) from many modules and force managers
Adding property set to svn entries
Fixed a typo in EAM, cleaned up EAM and sutton chen a bit
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
Removed remaining MPI from metallic potentials. Bug in MPI calculation of energies in Sutton-Chen.
removing MPI responsibilities from the lowest level force routines. This is in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen, gay-berne, sticky) to C++
many changes to keep track of particle potentials for both bonded and non-bonded interactions
fixed a missing F[\rho] error for calculating particle potentials in the many body force fields
Getting fortran side prepped for single precision...
put spline subroutines in the EAM module
Complete rewrite of spline code and everything that uses it.
Many performance improvements
simplifying long range potential array
Breaky Breaky: Add Support for seperating potential contributions.
EAM now uses eamlist to lookup eamAtypes instead of assuming a 1-1 correspondence to atypes.
updated getEAMCut
added some probably nonfunctional get*cut routines
Added eamType map to atid map.
xemacs has been drafted to perform our indentation services
Updates to deallocate object in fortran.
separating modules and C/Fortran interface subroutines
merging new_design branch into OOPSE-2.0
Added newLJtype to lj module.
name sanity on the fortran side
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