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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -33.8063 0) to (11.9513 33.8063 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98378 4.69493 3.98378 Created 146 atoms create_atoms CPU = 0.000249863 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98378 4.69493 3.98378 Created 146 atoms create_atoms CPU = 0.00013113 secs 146 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 ghost atom cutoff = 8 binsize = 4, bins = 3 17 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 291 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -969.61844 0 -969.61844 245445.8 174 0 -1161.2383 0 -1161.2383 99607.226 Loop time of 0.429169 on 1 procs for 174 steps with 291 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 = -969.618441038 -1161.23719818 -1161.23831823 Force two-norm initial, final = 356.676 0.133298 Force max component initial, final = 88.9874 0.0223142 Final line search alpha, max atom move = 1 0.0223142 Iterations, force evaluations = 174 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4154 | 0.4154 | 0.4154 | 0.0 | 96.79 Neigh | 0.002681 | 0.002681 | 0.002681 | 0.0 | 0.62 Comm | 0.0081651 | 0.0081651 | 0.0081651 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002921 | | | 0.68 Nlocal: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4385 ave 4385 max 4385 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: 52758 ave 52758 max 52758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52758 Ave neighs/atom = 181.299 Neighbor list builds = 2 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -1161.2383 0 -1161.2383 99607.226 3219.131 279 0 -1168.1978 0 -1168.1978 7699.7646 3385.043 Loop time of 0.140744 on 1 procs for 105 steps with 291 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 = -1161.23831823 -1168.19678963 -1168.19783224 Force two-norm initial, final = 284.544 2.90459 Force max component initial, final = 214.966 1.97414 Final line search alpha, max atom move = 0.000893738 0.00176436 Iterations, force evaluations = 105 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13173 | 0.13173 | 0.13173 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023241 | 0.0023241 | 0.0023241 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006693 | | | 4.76 Nlocal: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 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: 52902 ave 52902 max 52902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52902 Ave neighs/atom = 181.794 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 ghost atom cutoff = 8 binsize = 4, bins = 4 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.587 | 4.587 | 4.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1168.1978 0 -1168.1978 7699.7646 Loop time of 1.19209e-06 on 1 procs for 0 steps with 291 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3491 ave 3491 max 3491 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: 51472 ave 51472 max 51472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51472 Ave neighs/atom = 176.88 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) = 4.587 | 4.587 | 4.587 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 -1168.1978 -1168.1978 12.106969 67.612566 4.1352458 7699.7646 7699.7646 -629.25023 22758.638 969.90642 2.2614118 885.32645 Loop time of 3.09944e-06 on 1 procs for 0 steps with 291 atoms 129.1% 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 | | 3.099e-06 | | |100.00 Nlocal: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3491 ave 3491 max 3491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25736 ave 25736 max 25736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51472 ave 51472 max 51472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51472 Ave neighs/atom = 176.88 Neighbor list builds = 0 Dangerous builds = 0 291 -1168.19783223675 eV 2.26141181726562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00