move precomputation for factor_sqrt to individual Pair::compute() functions

the special_lj values may be changed for individual hybrid sub-styles
with pair_modify pair special. thus the factor_sqrt[] array may have
incorrect values when computed during Pair::init_style().
This commit is contained in:
Axel Kohlmeyer
2025-02-24 08:19:28 -05:00
parent 9f6f957f7c
commit d79be293f5
9 changed files with 36 additions and 13 deletions

View File

@ -48,6 +48,10 @@ void PairDPDTstat::compute(int eflag, int vflag)
ev_init(eflag,vflag);
// precompute random force scaling factors
for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]);
// adjust sigma if target T is changing
if (t_start != t_stop) {