LAMMPS (30 Jul 2016) Reading restart file ... restart file = 30 Jul 2016, LAMMPS = 30 Jul 2016 orthogonal box = (-78.05 -25.1 -24.33) to (78.05 25.1 24.33) 4 by 1 by 1 MPI processor grid 21056 atoms 19056 bonds 25968 angles 26112 dihedrals 4608 impropers Finding 1-2 1-3 1-4 neighbors ... Special bond factors lj: 0 0 0.5 Special bond factors coul: 0 0 0.5 4 = max # of 1-2 neighbors 7 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 14 = max # of special neighbors 1 atoms in group A1 21055 atoms in group A2 8000 atoms in group A3 13055 atoms in group A4 Resetting per-atom state of Fix 8 Style spring/self from restart file info PPPM initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.299438 grid = 80 36 32 stencil order = 5 estimated absolute RMS force accuracy = 0.00343908 estimated relative force accuracy = 1.03567e-05 using double precision FFTs 3d grid and FFT values/proc = 45279 23040 -------------------------------------------------------------------------- - Using acceleration for pppm: - with 4 proc(s) per device. -------------------------------------------------------------------------- Device 0: Tesla K40m, 15 CUs, 11/11 GB, 0.74 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 0 on core 0...Done. Initializing Device 0 on core 1...Done. Initializing Device 0 on core 2...Done. Initializing Device 0 on core 3...Done. -------------------------------------------------------------------------- - Using acceleration for lj/cut/coul/long: - with 4 proc(s) per device. -------------------------------------------------------------------------- Device 0: Tesla K40m, 15 CUs, 11/11 GB, 0.74 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 0 on core 0...Done. Initializing Device 0 on core 1...Done. Initializing Device 0 on core 2...Done. Initializing Device 0 on core 3...Done. Neighbor list info ... 0 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 29 10 9 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.5 WARNING: Inconsistent image flags (../domain.cpp:774) Memory usage per processor = 16.762 Mbytes Step Temp E_pair E_mol TotEng Press 0 215 -26789.996 6731.2136 -1249.4727 759.15651 2000 215.31089 -26638.002 6828.0884 -1141.9223 1130.1264 Loop time of 30.935 on 4 procs for 2000 steps with 21056 atoms Performance: 2.793 ns/day, 8.593 hours/ns, 64.652 timesteps/s 98.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90613 | 1.3553 | 1.7106 | 25.3 | 4.38 Bond | 0.43936 | 4.7959 | 9.1814 | 198.0 | 15.50 Kspace | 18.888 | 23.371 | 27.852 | 91.8 | 75.55 Neigh | 0.021636 | 0.022672 | 0.023678 | 0.6 | 0.07 Comm | 0.29159 | 0.3646 | 0.41918 | 8.9 | 1.18 Output | 7.7009e-05 | 9.1314e-05 | 0.00010419 | 0.1 | 0.00 Modify | 0.6 | 0.87221 | 1.2308 | 24.4 | 2.82 Other | | 0.1534 | | | 0.50 Nlocal: 5264 ave 7433 max 3096 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 11302 ave 15568 max 7048 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Ave special neighs/atom = 6.53799 Neighbor list builds = 8 Dangerous builds = 0 --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- Device Overhead: 0.4943 s. Average split: 1.0000. Threads / atom: 8. Max Mem / Proc: 30.36 MB. CPU Driver_Time: 0.4736 s. CPU Idle_Time: 0.0046 s. --------------------------------------------------------------------- --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- CPU Poisson: 21.9576 s. CPU Idle Time: 1.3764 s. Max Mem / Proc: 12.18 MB. --------------------------------------------------------------------- Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:33