Dear Lammps users,
I am having some problem with replicate tool. I am printing down starting output from 2 minimization scripts. First one is the original file which seems to be fine. When I replicate in Z direction (1,1,2), The bond energies, angle energies and VDWL energies increases significantly (Please see the bold figures). Probably this is due to the fact that the bond and angle information (which crosses the boundary) is not updated correctly for some reason.
MINIMIZATION ORIGINAL
vectors: actual 1d max = 399 5 665
Memory usage per processor = 14.4097 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 2463.9722 KinEng = 848.8902 Temp = 304.5854
PotEng = 1615.0820 E_bond = 481.8245 E_angle = 176.6261
E_dihed = 441.0306 E_impro = 1.4026 E_vdwl = 864.1852
E_coul = 687.3522 E_long = -1037.3392 Press = 2264.7819
---------------- Step 1 ----- CPU = 0.1172 (sec) ----------------
TotEng = 2463.9040 KinEng = 848.8902 Temp = 304.5854
PotEng = 1615.0138 E_bond = 481.8619 E_angle = 176.6233
E_dihed = 440.9639 E_impro = 1.4023 E_vdwl = 864.1530
E_coul = 687.3496 E_long = -1037.3401 Press = 2272.1050
Loop time of 0.117258 on 1 procs for 1 steps with 936 atoms
MINIMIZATION AFTER REPLICATION (1 1 2)
Setting up minimization …
vectors: actual 1d max = 809 11 6083
Memory usage per processor = 40.9269 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 4035193.5315 KinEng = 1697.7803 Temp = 304.4226
PotEng = 4033495.7512 E_bond = 3636799.3003 E_angle = 5754.7259
E_dihed = 803.1148 E_impro = 3.8973 E_vdwl = 390801.9438
E_coul = 1407.4474 E_long = -2074.6784 Press = -3325303.8087
---------------- Step 1 ----- CPU = 0.8712 (sec) ----------------
TotEng = 3400658.8382 KinEng = 1697.7803 Temp = 304.4226
PotEng = 3398961.0579 E_bond = 3389761.0783 E_angle = 6087.2549
E_dihed = 817.1739 E_impro = 7.5358 E_vdwl = 2987.6027
E_coul = 1375.4118 E_long = -2074.9995 Press = -7741572.1970
---------------- Step 2 ----- CPU = 1.3472 (sec) ----------------
TotEng = 3400671.7083 KinEng = 1697.7803 Temp = 304.4226
PotEng = 3398973.9280 E_bond = 3389773.9610 E_angle = 6087.2770
E_dihed = 817.1696 E_impro = 7.5357 E_vdwl = 2987.5719
E_coul = 1375.4122 E_long = -2074.9995 Press = -7741601.1482
Loop time of 1.34723 on 1 procs for 2 steps with 1872 atoms
I was wondering what is the correct way to replicate the system (either in replicate command in input script) or though replicate tool. I tried many options but could get out energies which makes sense. I will highly appreciate if someone who has been to this problem before could help me out here.
Regards,
Vikas