LAMMPS (7 Aug 2019) using 1 OpenMP thread(s) per MPI task 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) 5 by 8 by 10 MPI processor grid Created 256 atoms create_atoms CPU = 0.0455674 secs Lattice spacing in x,y,z = 5.481 5.481 5.481 Created 512 atoms create_atoms CPU = 0.000598314 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 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 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair buck, perpetual attributes: half, newton on pair build: half/nsq/newton stencil: none bin: none (2) pair morse, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) pair coul/long, perpetual, copy from (1) attributes: half, newton on 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) = 22.01 | 22.19 | 22.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1500 -9457.0733 0 -9308.5534 -17181.766 10538.029 100000 1492.5766 -9300.8748 0 -9153.0899 -1433.8136 10924.885 Loop time of 64.3081 on 400 procs for 100000 steps with 767 atoms Performance: 134.353 ns/day, 0.179 hours/ns, 1555.014 timesteps/s 100.0% CPU use with 400 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 3.3691 | 6.895 | 49.6 | 5.24 Kspace | 28.973 | 30.872 | 32.24 | 12.3 | 48.01 Neigh | 0.078725 | 0.18861 | 0.26528 | 12.8 | 0.29 Comm | 14.452 | 17.231 | 21.198 | 35.0 | 26.79 Output | 6.7628e-05 | 6.9676e-05 | 0.00022944 | 0.0 | 0.00 Modify | 9.3739 | 10.918 | 12.249 | 26.0 | 16.98 Other | | 1.729 | | | 2.69 Nlocal: 1.9175 ave 4 max 0 min Histogram: 17 0 102 0 0 188 0 83 0 10 Nghost: 1178.35 ave 1240 max 1102 min Histogram: 23 10 16 58 86 41 39 26 73 28 Neighs: 393.938 ave 850 max 0 min Histogram: 17 0 102 0 183 5 0 83 0 10 Total # of neighbors = 157575 Ave neighs/atom = 205.443 Neighbor list builds = 6388 Dangerous builds = 0 Total wall time: 0:01:05