LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -46.3962 0) to (9.47 46.3962 6.99406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30455 4.21758 4.66271 Created 265 atoms create_atoms CPU = 0.000164986 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30455 4.21758 4.66271 Created 265 atoms create_atoms CPU = 8.79765e-05 secs 265 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 26 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 528 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2006.2279 0 -2006.2279 72676.902 113 0 -2108.0793 0 -2108.0793 7529.49 Loop time of 0.381465 on 1 procs for 113 steps with 528 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2006.2279248 -2108.07749794 -2108.0792618 Force two-norm initial, final = 206.155 0.150399 Force max component initial, final = 52.7635 0.0274952 Final line search alpha, max atom move = 1 0.0274952 Iterations, force evaluations = 113 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.367 | 0.367 | 0.367 | 0.0 | 96.21 Neigh | 0.0049272 | 0.0049272 | 0.0049272 | 0.0 | 1.29 Comm | 0.0062251 | 0.0062251 | 0.0062251 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00331 | | | 0.87 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 72174 ave 72174 max 72174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72174 Ave neighs/atom = 136.693 Neighbor list builds = 2 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -2108.0793 0 -2108.0793 7529.49 6145.9866 116 0 -2108.0971 0 -2108.0971 4302.662 6157.2302 Loop time of 0.0120499 on 1 procs for 3 steps with 528 atoms 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2108.0792618 -2108.09664953 -2108.09706411 Force two-norm initial, final = 21.364 0.158248 Force max component initial, final = 19.6735 0.0276036 Final line search alpha, max atom move = 0.000315667 8.71357e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011285 | 0.011285 | 0.011285 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006113 | | | 5.07 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 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: 72036 ave 72036 max 72036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72036 Ave neighs/atom = 136.432 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.699 | 4.699 | 4.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2108.0971 0 -2108.0971 4302.662 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080 ave 4080 max 4080 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: 71980 ave 71980 max 71980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71980 Ave neighs/atom = 136.326 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) = 4.699 | 4.699 | 4.699 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 -2108.0971 -2108.0971 9.4870275 92.792385 6.9942781 4302.662 4302.662 -1.6929058 12909.067 0.61231024 2.2661385 320.05585 Loop time of 2.14577e-06 on 1 procs for 0 steps with 528 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 | | 2.146e-06 | | |100.00 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080 ave 4080 max 4080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71980 ave 71980 max 71980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71980 Ave neighs/atom = 136.326 Neighbor list builds = 0 Dangerous builds = 0 528 -2108.09706410516 eV 2.26613852892534 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00