LAMMPS (7 Aug 2019) using 4 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines using multi-threaded neighbor list subroutines Lattice spacing in x,y,z = 5.481 5.481 5.481 Created orthogonal box = (0 0 0) to (21.924 21.924 21.924) 4 by 5 by 5 MPI processor grid Created 256 atoms create_atoms CPU = 0.0104373 secs Lattice spacing in x,y,z = 5.481 5.481 5.481 Created 512 atoms create_atoms CPU = 0.000700812 secs 1 atoms in group del Deleted 1 atoms, new total = 767 256 atoms in group U 511 atoms in group O Setting atom values ... 256 settings made for charge Setting atom values ... 511 settings made for charge Ewald initialization ... WARNING: System is not charge neutral, net charge = 1.1104 (src/kspace.cpp:304) using 12-bit tables for long-range coulomb (src/kspace.cpp:323) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:344) G vector (1/distance) = 0.382769 estimated absolute RMS force accuracy = 5.48123e-06 estimated relative force accuracy = 3.80651e-07 KSpace vectors: actual max1d max3d = 2787 11 6083 kxmax kymax kzmax = 11 11 11 Hybrid pair style last /omp style coul/long Last active /omp style is kspace_style ewald/omp Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 4 4 4 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair buck, perpetual attributes: half, newton on, omp pair build: half/bin/atomonly/newton/omp stencil: half/bin/3d/newton bin: standard (2) pair morse, perpetual, copy from (1) attributes: half, newton on, omp pair build: copy stencil: none bin: none (3) pair coul/long, perpetual, copy from (1) attributes: half, newton on, omp pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.19 | 27.2 | 27.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1500 -9457.0733 0 -9308.5534 -17181.766 10538.029 100000 1490.1362 -9297.8962 0 -9150.3529 -2245.4593 10913.417 Loop time of 87.7217 on 400 procs for 100000 steps with 767 atoms Performance: 98.493 ns/day, 0.244 hours/ns, 1139.969 timesteps/s 394.9% CPU use with 100 MPI tasks x 4 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3677 | 5.4076 | 7.3097 | 32.0 | 6.16 Kspace | 45.007 | 48.568 | 54.106 | 36.3 | 55.37 Neigh | 0.25474 | 0.30086 | 0.37633 | 4.6 | 0.34 Comm | 14.432 | 20.274 | 23.994 | 66.9 | 23.11 Output | 5.8568e-05 | 6.0786e-05 | 0.0001506 | 0.0 | 0.00 Modify | 11.29 | 11.768 | 12.05 | 4.5 | 13.42 Other | | 1.403 | | | 1.60 Nlocal: 7.67 ave 12 max 4 min Histogram: 1 7 23 22 0 9 22 12 2 2 Nghost: 1426.5 ave 1518 max 1345 min Histogram: 7 11 13 4 19 16 13 2 10 5 Neighs: 1576.58 ave 3004 max 834 min Histogram: 11 16 19 19 12 13 5 4 0 1 Total # of neighbors = 157658 Ave neighs/atom = 205.551 Neighbor list builds = 6387 Dangerous builds = 0 Total wall time: 0:01:28