kspace pppm/tip4p with a triclinic unit

Here is a simple system that reproduces the problem (attached). I am using the “30 Nov 2016” version of LAMMPS.

For orthogonal, I get:

Step Temp E_pair E_mol TotEng Press

0 0 868.186 0 868.186 77966.942

Loop time of 9.53674e-07 on 1 procs for 0 steps with 24 atoms

If I uncomment the change box command, I get:

Memory usage per processor = 6.24292 Mbytes

Step Temp E_pair E_mol TotEng Press

0 0 1192.4847 0 1192.4847 120841.36

Loop time of 9.53674e-07 on 1 procs for 0 steps with 24 atoms

Stan

data.singleTIP4P-Ew (497 Bytes)

in.tip4p (470 Bytes)

Hi all

Is there any hope that I can use pair_style lj/cut/tip4p/cut and also pair_style lj/cut/tip4p/long for triclinic cells in the future releases.

with best regards
Soroush Rasti

as stan mentioned, there is a bug somewhere and that needs to be found
and resolved. this bug may not even be in the pair styles, but that
requires time and effort to resolve.

axel.