LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -45.2509 0) to (9.04937 45.2509 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42962 5.42962 4.047 Created 102 atoms create_atoms CPU = 0.00019908 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42962 5.42962 4.047 Created 102 atoms create_atoms CPU = 6.29425e-05 secs 102 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 26 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 196 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 26 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -652.06975 0 -652.06975 -690.52393 315 0 -656.12068 0 -656.12068 -8133.8731 Loop time of 2.23453 on 1 procs for 315 steps with 196 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -652.069747725 -656.120678819 -656.120678819 Force two-norm initial, final = 7.81676 3.90447e-06 Force max component initial, final = 2.87259 8.96715e-07 Final line search alpha, max atom move = 1 8.96715e-07 Iterations, force evaluations = 315 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2202 | 2.2202 | 2.2202 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092368 | 0.0092368 | 0.0092368 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005097 | | | 0.23 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2325 ave 2325 max 2325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8298 ave 8298 max 8298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16596 ave 16596 max 16596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16596 Ave neighs/atom = 84.6735 Neighbor list builds = 0 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 : 315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315 0 -656.12068 0 -656.12068 -8133.8731 3314.4259 1315 0 -656.19834 0 -656.19834 -1085.5761 3283.4672 Loop time of 7.45968 on 1 procs for 1000 steps with 196 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -656.120678819 -656.198337106 -656.198337107 Force two-norm initial, final = 23.1608 0.000660027 Force max component initial, final = 17.1724 0.000299994 Final line search alpha, max atom move = 1 0.000299994 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.313 | 7.313 | 7.313 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029508 | 0.029508 | 0.029508 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1172 | | | 1.57 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2637 ave 2637 max 2637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8332 ave 8332 max 8332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16664 ave 16664 max 16664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16664 Ave neighs/atom = 85.0204 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 26 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.286 | 9.286 | 9.286 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.19834 0 -656.19834 -1085.5761 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651 ave 2651 max 2651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8340 ave 8340 max 8340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16680 ave 16680 max 16680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16680 Ave neighs/atom = 85.102 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.286 | 9.286 | 9.286 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 -656.19834 -656.19834 9.0010635 90.501755 4.0307128 -1085.5761 -1085.5761 0.093020899 -3256.9671 0.14579383 2.4469916 209.55826 Loop time of 1.19209e-06 on 1 procs for 0 steps with 196 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 | | 1.192e-06 | | |100.00 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651 ave 2651 max 2651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8340 ave 8340 max 8340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16680 ave 16680 max 16680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16680 Ave neighs/atom = 85.102 Neighbor list builds = 0 Dangerous builds = 0 196 -656.198337107056 eV 2.44699160305813 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09