LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -48.8171 0) to (59.7836 48.8171 9.89544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73267 6.01805 6.59696 Created 1756 atoms create_atoms CPU = 0.00108004 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73267 6.01805 6.59696 Created 1756 atoms create_atoms CPU = 0.000968933 secs 1756 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 17 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 80 atoms, new total = 3432 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.57 | 14.57 | 14.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9748.4415 0 -9748.4415 -1327.0386 82 0 -9860.2719 0 -9860.2719 -12770.008 Loop time of 5.00396 on 1 procs for 82 steps with 3432 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9748.441498 -9860.26427489 -9860.27188285 Force two-norm initial, final = 24.8846 0.259476 Force max component initial, final = 2.16873 0.0110573 Final line search alpha, max atom move = 1 0.0110573 Iterations, force evaluations = 82 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9352 | 4.9352 | 4.9352 | 0.0 | 98.63 Neigh | 0.036434 | 0.036434 | 0.036434 | 0.0 | 0.73 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01303 | | | 0.26 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16768 ave 16768 max 16768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.34183e+06 ave 1.34183e+06 max 1.34183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1341832 Ave neighs/atom = 390.977 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.57 | 14.57 | 14.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -9860.2719 0 -9860.2719 -12770.008 57758.93 95 0 -9864.7311 0 -9864.7311 -1229.1508 56841.739 Loop time of 0.599142 on 1 procs for 13 steps with 3432 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9860.27188285 -9864.72968707 -9864.7310714 Force two-norm initial, final = 707.256 3.12791 Force max component initial, final = 614.84 3.03382 Final line search alpha, max atom move = 8.58993e-05 0.000260603 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5901 | 0.5901 | 0.5901 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007116 | | | 1.19 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16700 ave 16700 max 16700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.34366e+06 ave 1.34366e+06 max 1.34366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1343658 Ave neighs/atom = 391.509 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9864.7311 0 -9864.7311 -1229.1508 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3432 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16813 ave 16813 max 16813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.39358e+06 ave 1.39358e+06 max 1.39358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1393576 Ave neighs/atom = 406.054 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -9864.7311 -9864.7311 59.064614 97.63422 9.8568449 -1229.1508 -1229.1508 -84.484874 -3591.9463 -11.021269 2.6220374 2221.258 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3432 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16813 ave 16813 max 16813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 696788 ave 696788 max 696788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.39358e+06 ave 1.39358e+06 max 1.39358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1393576 Ave neighs/atom = 406.054 Neighbor list builds = 0 Dangerous builds = 0 3432 -9864.73107140207 eV 2.62203735182752 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06