dump_modify thresh command

Hi, all

I’m studying helium effects in bcc-Fe system. After computing the CNA patterns, I want to dump the not-bcc Fe atoms and all of the helium atoms don’t care what CNA pattern they have. Something like:

compute symm all cna/atom 3.45

dump_modify 2 thresh (c_symm != 3) || (type==2)

but the upper dump_modify command encounters error ‘Invalid dump_modify threshhold operator’, who know how to realized this?

Hi, all

I’m studying helium effects in bcc-Fe system. After computing the CNA patterns, I want to dump the not-bcc Fe atoms and all of the helium atoms don’t care what CNA pattern they have. Something like:

compute symm all cna/atom 3.45

dump_modify 2 thresh (c_symm != 3) || (type==2)

but the upper dump_modify command encounters error ‘Invalid dump_modify threshhold operator’, who know how to realized this?

​what you are doing is not in accord with the documentation. there can be only one logical in the dump_modify thresh command. if you want to tie together multiple conditions, you have to define them as an atom style variable. there is an example for that in the documentation. in your case​ this would be:

variable thresh atom “(c_symm != 3) || (type == 2)”
dump_modify 2 thresh v_thresh != 0

axel.