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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -67.0255 0) to (23.6958 67.0255 5.11037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06172 6.2346 5.11037 Created 689 atoms create_atoms CPU = 0.00131607 secs 689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06172 6.2346 5.11037 Created 689 atoms create_atoms CPU = 0.00119996 secs 689 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 36 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1366 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4806.9167 0 -4806.9167 2176.9823 103 0 -4828.5343 0 -4828.5343 -7717.2283 Loop time of 0.715057 on 1 procs for 103 steps with 1366 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 = -4806.91671624 -4828.52958276 -4828.53425368 Force two-norm initial, final = 34.6852 0.222274 Force max component initial, final = 13.3834 0.0550746 Final line search alpha, max atom move = 1 0.0550746 Iterations, force evaluations = 103 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69459 | 0.69459 | 0.69459 | 0.0 | 97.14 Neigh | 0.0057299 | 0.0057299 | 0.0057299 | 0.0 | 0.80 Comm | 0.0083051 | 0.0083051 | 0.0083051 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006428 | | | 0.90 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7896 ave 7896 max 7896 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: 191748 ave 191748 max 191748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191748 Ave neighs/atom = 140.372 Neighbor list builds = 1 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -4828.5343 0 -4828.5343 -7717.2283 16232.862 106 0 -4828.6163 0 -4828.6163 -3380.2209 16181.897 Loop time of 0.027051 on 1 procs for 3 steps with 1366 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 = -4828.53425368 -4828.61629027 -4828.61631095 Force two-norm initial, final = 73.7621 0.240092 Force max component initial, final = 52.2777 0.0591546 Final line search alpha, max atom move = 0.00214865 0.000127103 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025846 | 0.025846 | 0.025846 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009427 | | | 3.48 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7896 ave 7896 max 7896 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: 191672 ave 191672 max 191672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191672 Ave neighs/atom = 140.316 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 5.265 | 5.265 | 5.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4828.6163 0 -4828.6163 -3380.2209 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1366 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: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7896 ave 7896 max 7896 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: 191732 ave 191732 max 191732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191732 Ave neighs/atom = 140.36 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) = 5.265 | 5.265 | 5.265 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 -4828.6163 -4828.6163 23.659915 134.0511 5.1020636 -3380.2209 -3380.2209 -5.0014737 -10141.508 5.8473929 2.3646492 376.96312 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1366 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: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7896 ave 7896 max 7896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95866 ave 95866 max 95866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191732 ave 191732 max 191732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191732 Ave neighs/atom = 140.36 Neighbor list builds = 0 Dangerous builds = 0 1366 -4828.62314095084 eV 2.36464916921689 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00