LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -37.374 0) to (22.8851 37.374 6.9001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.16092 4.24672 4.60007 Created 532 atoms create_atoms CPU = 0.000346899 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.16092 4.24672 4.60007 Created 532 atoms create_atoms CPU = 0.000233889 secs 532 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 1043 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4048.2946 0 -4048.2946 26836.795 284 0 -4170.6683 0 -4170.6683 76871.323 Loop time of 2.60333 on 1 procs for 284 steps with 1043 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4048.29459098 -4170.66435843 -4170.66829544 Force two-norm initial, final = 136.939 0.248541 Force max component initial, final = 29.8791 0.055871 Final line search alpha, max atom move = 1 0.055871 Iterations, force evaluations = 284 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5522 | 2.5522 | 2.5522 | 0.0 | 98.04 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 0.59 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0128 | | | 0.49 Nlocal: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 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: 189014 ave 189014 max 189014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189014 Ave neighs/atom = 181.221 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284 0 -4170.6683 0 -4170.6683 76871.323 11803.386 316 0 -4181.7168 0 -4181.7168 3684.1813 12173.981 Loop time of 0.180499 on 1 procs for 32 steps with 1043 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 = -4170.66829544 -4181.71387186 -4181.71678247 Force two-norm initial, final = 849.758 6.93336 Force max component initial, final = 685.464 3.7134 Final line search alpha, max atom move = 8.8327e-05 0.000327994 Iterations, force evaluations = 32 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17437 | 0.17437 | 0.17437 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004787 | | | 2.65 Nlocal: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 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: 189282 ave 189282 max 189282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189282 Ave neighs/atom = 181.478 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.188 | 5.188 | 5.188 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4181.7168 0 -4181.7168 3684.1813 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1043 atoms 139.8% 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: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785 ave 5785 max 5785 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: 186594 ave 186594 max 186594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186594 Ave neighs/atom = 178.901 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) = 5.188 | 5.188 | 5.188 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 -4181.7168 -4181.7168 23.015724 74.74791 7.076344 3684.1813 3684.1813 491.49878 10534.251 26.794202 2.2140183 5955.5962 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1043 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785 ave 5785 max 5785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93297 ave 93297 max 93297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186594 ave 186594 max 186594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186594 Ave neighs/atom = 178.901 Neighbor list builds = 0 Dangerous builds = 0 1043 -4181.71678246791 eV 2.21401825240317 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02