LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.64056 5.64056 5.64056 Created orthogonal box = (0 0 0) to (11.2811 11.2811 11.2811) 1 by 1 by 2 MPI processor grid Created 64 atoms create_atoms CPU = 0.000221 secs Replicating atoms ... orthogonal box = (0 0 0) to (22.5622 22.5622 22.5622) 1 by 1 by 2 MPI processor grid 512 atoms replicate CPU = 0.000137 secs 256 atoms in group Cl 256 atoms in group Na Setting atom values ... 256 settings made for charge Setting atom values ... 256 settings made for charge Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.308213 estimated absolute RMS force accuracy = 0.00386944 estimated relative force accuracy = 1.16527e-05 KSpace vectors: actual max1d max3d = 709 7 1687 kxmax kymax kzmax = 7 7 7 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 16.14 | 16.14 | 16.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -47562.889 0 -47105.931 -1068.3563 100 172.44538 -47334.859 0 -47072.192 684.16151 200 204.65077 -47299.255 0 -46987.532 2014.5124 300 228.87561 -47239.694 0 -46891.072 2928.7281 400 244.34986 -47158.29 0 -46786.098 4162.3279 500 288.10148 -47125.084 0 -46686.25 4810.3407 600 295.77724 -47069.245 0 -46618.719 5477.511 700 290.47154 -47030.858 0 -46588.414 6293.8838 800 339.58437 -47111.64 0 -46594.387 5218.6595 900 313.88854 -47129.319 0 -46651.206 5087.3712 1000 298.16903 -47158.608 0 -46704.439 4740.4085 1100 276.94482 -47131.756 0 -46709.915 4947.8868 1200 301.64666 -47114.885 0 -46655.418 5467.7351 1300 312.79388 -47087.005 0 -46610.559 5884.1319 1400 324.97232 -47103.931 0 -46608.935 5549.4111 1500 312.43836 -47125.665 0 -46649.76 5202.1644 1600 278.98856 -47108.578 0 -46683.624 4749.893 1700 294.44869 -47120.306 0 -46671.804 4921.24 1800 303.92481 -47110.924 0 -46647.988 5561.0385 1900 309.32785 -47106.832 0 -46635.666 5526.3516 2000 291.15801 -47086.329 0 -46642.839 5208.6173 Loop time of 6.67816 on 2 procs for 2000 steps with 512 atoms Performance: 25.875 ns/day, 0.928 hours/ns, 299.484 timesteps/s 99.8% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8561 | 1.9813 | 2.1065 | 8.9 | 29.67 Kspace | 4.421 | 4.5354 | 4.6498 | 5.4 | 67.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085118 | 0.095934 | 0.10675 | 3.5 | 1.44 Output | 0.045329 | 0.046459 | 0.04759 | 0.5 | 0.70 Modify | 0.011547 | 0.011672 | 0.011796 | 0.1 | 0.17 Other | | 0.0074 | | | 0.11 Nlocal: 256 ave 256 max 256 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3501 ave 3501 max 3501 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 46300 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 87040 Ave neighs/atom = 170 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06