Pressures during NPT equilibration with real units

Hello all,

This is a follow-up to my message of Feb 26. I’m using LAMMPS-17Nov16 to simulate shock propagation in an all-atom polyurea model. These are sample lines from the thermodynamic output during equilibration (using an NPT ensemble, Tstart=Tend=298 K, Pstart=Pend=0.0 atm):

Step Time Temp Pxx Pyy Pzz Volume TotEng
18 0 298 18759.622 29465.908 17886.491 92951.279 -1319789.8
100 8.2 181.92955 12068.267 12603.793 9225.4046 94175.586 -1319450.4
200 18.2 211.52546 8426.375 7709.8547 2767.3625 96568.586 -1318875.8

49800 4978.2 300.64478 866.29681 1978.997 927.62355 122918.81 -1316201.3
49900 4988.2 298.15575 2522.2186 1100.6344 1243.6351 122889.13 -1316230.6
50000 4998.2 297.20269 493.08643 751.08446 377.63638 122996.78 -1316415.7
50018 5000 297.40723 608.00536 324.83306 -228.42195 123025.29 -1316440.8

As I’m using “real” units, the pressures are in atm, and their values appear unrealistic. Is there a scaling factor I’m missing?

Regards,

Ramaswami.