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 Respa levels: 1 = 2 = bond angle 3 = dihedral improper 4 = pair kspace WARNING: One or more respa levels compute no forces (../respa.cpp:260) 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 r-RESPA run ... Unit style : real Current step : 0 Time steps : 1:0.0833333 2:0.25 3:0.5 4:1 r-RESPA fixes : 1:spring/self[8] WARNING: Inconsistent image flags (../domain.cpp:774) Memory usage per processor = 18.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 215 -26789.996 6731.2136 -1249.4727 759.15651 1000 212.53812 -26608.83 6784.8925 -1341.3135 1341.1249 Loop time of 32.4698 on 4 procs for 1000 steps with 21056 atoms Performance: 2.661 ns/day, 9.019 hours/ns, 30.798 timesteps/s 98.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50324 | 0.77002 | 1.0526 | 22.2 | 2.37 Bond | 0.89008 | 5.9826 | 11.085 | 208.0 | 18.43 Kspace | 14.335 | 14.429 | 14.527 | 2.0 | 44.44 Neigh | 0.021894 | 0.022925 | 0.023945 | 0.6 | 0.07 Comm | 1.9144 | 8.2068 | 14.515 | 219.6 | 25.28 Output | 7.7963e-05 | 9.2745e-05 | 0.0001061 | 0.1 | 0.00 Modify | 1.1976 | 2.0611 | 2.9294 | 54.2 | 6.35 Other | | 0.9973 | | | 3.07 Nlocal: 5264 ave 7437 max 3096 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 11299.8 ave 15561 max 7046 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: 0.2548 s. Average split: 1.0000. Threads / atom: 8. Max Mem / Proc: 30.36 MB. CPU Driver_Time: 0.2441 s. CPU Idle_Time: 0.0019 s. --------------------------------------------------------------------- --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- CPU Poisson: 10.7639 s. CPU Idle Time: 3.5861 s. Max Mem / Proc: 12.18 MB. --------------------------------------------------------------------- Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:35