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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -31.4381 0) to (15.7175 31.4381 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4009 4.4009 3.1435 Created 101 atoms create_atoms CPU = 0.000233889 secs 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4009 4.4009 3.1435 Created 101 atoms create_atoms CPU = 8.79765e-05 secs 101 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 4 13 1 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 196 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1261.1922 0 -1261.1922 21383.751 104 0 -1302.6944 0 -1302.6944 -39847.325 Loop time of 0.281327 on 1 procs for 104 steps with 196 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 = -1261.19219377 -1302.6931748 -1302.69442485 Force two-norm initial, final = 97.2516 0.212415 Force max component initial, final = 49.0963 0.0750357 Final line search alpha, max atom move = 1 0.0750357 Iterations, force evaluations = 104 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27149 | 0.27149 | 0.27149 | 0.0 | 96.51 Neigh | 0.002821 | 0.002821 | 0.002821 | 0.0 | 1.00 Comm | 0.0053699 | 0.0053699 | 0.0053699 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001641 | | | 0.58 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4170 ave 4170 max 4170 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: 52972 ave 52972 max 52972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52972 Ave neighs/atom = 270.265 Neighbor list builds = 2 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -1302.6944 0 -1302.6944 -39847.325 3106.59 165 0 -1307.8368 0 -1307.8368 32758.378 3020.2471 Loop time of 0.134076 on 1 procs for 61 steps with 196 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 = -1302.69442485 -1307.8356648 -1307.83682577 Force two-norm initial, final = 178.837 3.5612 Force max component initial, final = 178.817 2.49939 Final line search alpha, max atom move = 0.000454079 0.00113492 Iterations, force evaluations = 61 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12601 | 0.12601 | 0.12601 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00603 | | | 4.50 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 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: 52890 ave 52890 max 52890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52890 Ave neighs/atom = 269.847 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1307.8368 0 -1307.8368 32758.378 Loop time of 2.14577e-06 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080 ave 4080 max 4080 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: 53456 ave 53456 max 53456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53456 Ave neighs/atom = 272.735 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) = 4.576 | 4.576 | 4.576 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 -1307.8368 -1307.8368 16.066174 62.876293 2.9898065 32758.378 32758.378 1355.285 96097.203 822.64511 2.5583448 233.82447 Loop time of 2.14577e-06 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080 ave 4080 max 4080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26728 ave 26728 max 26728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53456 ave 53456 max 53456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53456 Ave neighs/atom = 272.735 Neighbor list builds = 0 Dangerous builds = 0 196 -1307.83682577315 eV 2.55834481666654 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00