LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -38.4316 0) to (38.428 38.4316 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 454 atoms create_atoms CPU = 0.000190973 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 454 atoms create_atoms CPU = 9.70364e-05 secs 454 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 23 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 900 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3130.7737 0 -3130.7737 18784.45 72 0 -3178.457 0 -3178.457 -2830.0655 Loop time of 0.225422 on 1 procs for 72 steps with 900 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3130.77370484 -3178.45441337 -3178.45695694 Force two-norm initial, final = 36.6244 0.15068 Force max component initial, final = 9.06339 0.0201549 Final line search alpha, max atom move = 1 0.0201549 Iterations, force evaluations = 72 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21518 | 0.21518 | 0.21518 | 0.0 | 95.46 Neigh | 0.004617 | 0.004617 | 0.004617 | 0.0 | 2.05 Comm | 0.0033438 | 0.0033438 | 0.0033438 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00228 | | | 1.01 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5603 ave 5603 max 5603 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: 118996 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 132.218 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3178.457 0 -3178.457 -2830.0655 10677.614 75 0 -3178.4789 0 -3178.4789 -1444.1848 10666.821 Loop time of 0.0104041 on 1 procs for 3 steps with 900 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3178.45695694 -3178.4783372 -3178.47888768 Force two-norm initial, final = 23.4291 1.98735 Force max component initial, final = 22.8606 1.92909 Final line search alpha, max atom move = 0.00024497 0.000472569 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098338 | 0.0098338 | 0.0098338 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004368 | | | 4.20 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 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: 119248 ave 119248 max 119248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119248 Ave neighs/atom = 132.498 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.4789 0 -3178.4789 -1444.1848 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 atoms 0.0% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 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: 119268 ave 119268 max 119268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119268 Ave neighs/atom = 132.52 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) = 5.088 | 5.088 | 5.088 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 -3178.4789 -3178.4789 38.353565 76.863184 3.6183527 -1444.1848 -1444.1848 -289.19164 -4111.2111 67.848508 2.3112168 144.19279 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 atoms 0.0% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119268 ave 119268 max 119268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119268 Ave neighs/atom = 132.52 Neighbor list builds = 0 Dangerous builds = 0 900 -3178.47888767642 eV 2.31121676609447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00