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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -45.7067 0) to (11.4258 45.7067 3.61315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57031 4.57031 3.61315 Created 162 atoms create_atoms CPU = 0.00032115 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57031 4.57031 3.61315 Created 162 atoms create_atoms CPU = 0.000259876 secs 162 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 18 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 4.923 | 4.923 | 4.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1079.4198 0 -1079.4198 6534.9908 57 0 -1095.9182 0 -1095.9182 -9663.796 Loop time of 0.35429 on 1 procs for 57 steps with 316 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 = -1079.41980911 -1095.91748757 -1095.91824071 Force two-norm initial, final = 27.6287 0.0942848 Force max component initial, final = 9.48676 0.0136967 Final line search alpha, max atom move = 1 0.0136967 Iterations, force evaluations = 57 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3447 | 0.3447 | 0.3447 | 0.0 | 97.29 Neigh | 0.003365 | 0.003365 | 0.003365 | 0.0 | 0.95 Comm | 0.0048771 | 0.0048771 | 0.0048771 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00135 | | | 0.38 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279 ave 7279 max 7279 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: 120264 ave 120264 max 120264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120264 Ave neighs/atom = 380.582 Neighbor list builds = 1 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.923 | 4.923 | 4.923 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -1095.9182 0 -1095.9182 -9663.796 3773.8238 62 0 -1096.0028 0 -1096.0028 -352.47595 3746.424 Loop time of 0.0225611 on 1 procs for 5 steps with 316 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 = -1095.91824071 -1096.00187935 -1096.00284764 Force two-norm initial, final = 34.0642 1.95218 Force max component initial, final = 27.2079 1.86745 Final line search alpha, max atom move = 0.000478639 0.000893834 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021621 | 0.021621 | 0.021621 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006573 | | | 2.91 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6883 ave 6883 max 6883 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: 120204 ave 120204 max 120204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120204 Ave neighs/atom = 380.392 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1096.0028 0 -1096.0028 -352.47595 Loop time of 1.19209e-06 on 1 procs for 0 steps with 316 atoms 83.9% 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 | | 1.192e-06 | | |100.00 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6883 ave 6883 max 6883 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: 120360 ave 120360 max 120360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120360 Ave neighs/atom = 380.886 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) = 5.056 | 5.056 | 5.056 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 -1096.0028 -1096.0028 11.37026 91.413447 3.6044286 -352.47595 -352.47595 227.98268 -2082.1068 796.69622 2.2927989 175.48664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 atoms 314.6% 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6883 ave 6883 max 6883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60180 ave 60180 max 60180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120360 ave 120360 max 120360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120360 Ave neighs/atom = 380.886 Neighbor list builds = 0 Dangerous builds = 0 316 -1096.00284763966 eV 2.29279886086686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00