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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -47.1939 0) to (33.3691 47.1939 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98046 4.57823 4.07668 Created 538 atoms create_atoms CPU = 0.00125504 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98046 4.57823 4.07668 Created 538 atoms create_atoms CPU = 0.00118494 secs 538 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 22 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1071 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.44 | 5.44 | 5.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4029.9283 0 -4029.9283 26201.639 258 0 -4154.623 0 -4154.623 11723.235 Loop time of 4.07296 on 1 procs for 258 steps with 1071 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4029.92832668 -4154.61923741 -4154.62298973 Force two-norm initial, final = 140.299 0.282132 Force max component initial, final = 42.6701 0.0700525 Final line search alpha, max atom move = 1 0.0700525 Iterations, force evaluations = 258 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9466 | 3.9466 | 3.9466 | 0.0 | 96.90 Neigh | 0.07099 | 0.07099 | 0.07099 | 0.0 | 1.74 Comm | 0.03622 | 0.03622 | 0.03622 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0191 | | | 0.47 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8634 ave 8634 max 8634 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: 250276 ave 250276 max 250276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250276 Ave neighs/atom = 233.684 Neighbor list builds = 8 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -4154.623 0 -4154.623 11723.235 12840.064 282 0 -4161.2348 0 -4161.2348 -15252.057 13063.319 Loop time of 0.222834 on 1 procs for 24 steps with 1071 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 = -4154.62298973 -4161.23470433 -4161.23480435 Force two-norm initial, final = 586.146 2.0348 Force max component initial, final = 585.896 1.3137 Final line search alpha, max atom move = 0.00112981 0.00148423 Iterations, force evaluations = 24 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21416 | 0.21416 | 0.21416 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006729 | | | 3.02 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8629 ave 8629 max 8629 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: 250292 ave 250292 max 250292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250292 Ave neighs/atom = 233.699 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4161.2348 0 -4161.2348 -15252.057 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1071 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: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8639 ave 8639 max 8639 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: 234626 ave 234626 max 234626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234626 Ave neighs/atom = 219.072 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) = 5.579 | 5.579 | 5.579 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 -4161.2348 -4161.2348 33.194083 94.387802 4.1694328 -15252.057 -15252.057 160.27622 -46030.837 114.3896 2.2236904 6374.3878 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1071 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8639 ave 8639 max 8639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117313 ave 117313 max 117313 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234626 ave 234626 max 234626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234626 Ave neighs/atom = 219.072 Neighbor list builds = 0 Dangerous builds = 0 1071 -4161.23480435378 eV 2.22369036212576 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04