Hi,
Is there a command that can average pairwise properties over all pairs ?
Thank you,
Paule
Hi,
I also have a problem when I try to dump local output via the dump local command. With these commands :
compute PAIRdist all pair/local dist eng
dump PAIR all local 25000 out.pair_infos c_PAIRdist
I get the following error message :
Dump local compute does not calculate local vector (dump_local.cpp:303)
Thank you for your help,
Paule
Your PAIRdist compute is generating a local array, rather than a local vector. The first column contains the distances, and the second contains the energies. You need to index the compute to indicate which column you require:
dump PAIR all local 25000 out.pair_infos c_PAIRdist[1] c_PAIRdist[2]
You can use compute reduce ( http://lammps.sandia.gov/doc/compute_reduce.html) to average the pair properties. For example, if you wanted the average pair distance and energy:
compute PAIRdist all pair/local dist eng
compute ave_dist all reduce ave c_PAIRdist[1]
compute ave_energy all reduce ave c_PAIRdist[2]
You'd then get a global scalar for both the average distance and average energy.