LAMMPS (15 Jan 2010) Lattice spacing in x,y,z = 5.85843 14.7111 4.81527 Created orthogonal box = (0 0 0) to (46.8674 58.8446 38.5222) 1 by 2 by 1 processor grid Created 9216 atoms 2048 atoms in group Li Setting atom values ... 2048 settings made for charge 2048 atoms in group Si Setting atom values ... 2048 settings made for charge 5120 atoms in group O Setting atom values ... 5120 settings made for charge PPPM initialization ... G vector = 0.299566 grid = 30 36 24 stencil order = 7 RMS precision = 5.66113e-05 brick FFT buffer size/proc = 34749 12960 19305 Setting up run ... Memory usage per processor = 17.6273 Mbytes Step Temp E_pair E_mol TotEng Press 0 3600 -137953.2 0 -133665.13 52293.787 200 2241.1524 -134938.79 0 -132269.28 50234.541 Loop time of 49.7072 on 2 procs for 200 steps with 9216 atoms Pair time (%) = 37.2952 (75.0298) Kspce time (%) = 9.85385 (19.8238) Neigh time (%) = 1.47725 (2.97191) Comm time (%) = 0.832967 (1.67575) Outpt time (%) = 0.000183463 (0.000369088) Other time (%) = 0.247733 (0.498385) FFT time (% of Kspce) = 1.5184 (15.4092) FFT Gflps 3d (1d only) = 0.693937 2.28473 Nlocal: 4608 ave 4612 max 4604 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 19135 ave 19151 max 19119 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 2.06157e+06 ave 2.06595e+06 max 2.05718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 4123137 Ave neighs/atom = 447.389 Neighbor list builds = 10 Dangerous builds = 0 PPPM initialization ... G vector = 0.299566 grid = 30 36 24 stencil order = 7 RMS precision = 5.66113e-05 brick FFT buffer size/proc = 34749 12960 19305 Setting up run ... Memory usage per processor = 18.0152 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 2241.1524 -134938.79 0 -132269.28 50234.541 106239.95 400 1303.2221 -136365.03 0 -134812.72 2549.26 111830.16 Loop time of 49.5987 on 2 procs for 200 steps with 9216 atoms Pair time (%) = 35.781 (72.1411) Kspce time (%) = 10.0293 (20.2209) Neigh time (%) = 0.943865 (1.903) Comm time (%) = 0.521411 (1.05126) Outpt time (%) = 0.000178933 (0.000360762) Other time (%) = 2.32293 (4.68345) FFT time (% of Kspce) = 1.4712 (14.669) FFT Gflps 3d (1d only) = 0.716202 2.28851 Nlocal: 4608 ave 4608 max 4608 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 18379.5 ave 18381 max 18378 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.95769e+06 ave 1.95781e+06 max 1.95756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3915375 Ave neighs/atom = 424.845 Neighbor list builds = 7 Dangerous builds = 0 ERROR on proc 0: Substitution for illegal variable ERROR on proc 1: Substitution for illegal variable rank 1 in job 41 ipe01_50109 caused collective abort of all ranks exit status of rank 1: return code 1