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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -37.4996 0) to (37.496 37.4996 3.52733) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97735 4.97735 3.52733 Created 454 atoms create_atoms CPU = 0.00114799 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97735 4.97735 3.52733 Created 454 atoms create_atoms CPU = 0.000468016 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 15 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 901 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 5.829 | 5.829 | 5.829 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3669.9634 0 -3669.9634 30678.925 200 0 -3773.918 0 -3773.918 -4499.644 Loop time of 4.54963 on 1 procs for 200 steps with 901 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3669.96343706 -3773.91531695 -3773.91799884 Force two-norm initial, final = 68.3025 0.208606 Force max component initial, final = 19.764 0.0206859 Final line search alpha, max atom move = 1 0.0206859 Iterations, force evaluations = 200 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4469 | 4.4469 | 4.4469 | 0.0 | 97.74 Neigh | 0.053353 | 0.053353 | 0.053353 | 0.0 | 1.17 Comm | 0.035353 | 0.035353 | 0.035353 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01401 | | | 0.31 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11531 ave 11531 max 11531 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: 343016 ave 343016 max 343016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343016 Ave neighs/atom = 380.706 Neighbor list builds = 4 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -3773.918 0 -3773.918 -4499.644 9919.4444 204 0 -3773.9678 0 -3773.9678 -1644.5236 9904.1061 Loop time of 0.061218 on 1 procs for 4 steps with 901 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 = -3773.91799884 -3773.96771482 -3773.96775539 Force two-norm initial, final = 45.8399 0.778121 Force max component initial, final = 44.4889 0.707812 Final line search alpha, max atom move = 0.000940323 0.000665572 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059528 | 0.059528 | 0.059528 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001217 | | | 1.99 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11426 ave 11426 max 11426 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: 342316 ave 342316 max 342316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342316 Ave neighs/atom = 379.929 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 5.967 | 5.967 | 5.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3773.9678 0 -3773.9678 -1644.5236 Loop time of 1.90735e-06 on 1 procs for 0 steps with 901 atoms 157.3% 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: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11447 ave 11447 max 11447 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: 342400 ave 342400 max 342400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342400 Ave neighs/atom = 380.022 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) = 5.967 | 5.967 | 5.967 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 -3773.9678 -3773.9678 37.404242 74.999106 3.5305172 -1644.5236 -1644.5236 38.915826 -5087.0923 114.60551 2.3912479 52.065057 Loop time of 2.14577e-06 on 1 procs for 0 steps with 901 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: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11447 ave 11447 max 11447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171200 ave 171200 max 171200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342400 ave 342400 max 342400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342400 Ave neighs/atom = 380.022 Neighbor list builds = 0 Dangerous builds = 0 901 -3773.96775538603 eV 2.39124785327782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04