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 -72.4557 0) to (41.8302 72.4557 6.25891) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61898 5.76733 6.25891 Created 1610 atoms create_atoms CPU = 0.00194812 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61898 5.76733 6.25891 Created 1610 atoms create_atoms CPU = 0.00187111 secs 1610 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 = 12 39 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 28 atoms, new total = 3192 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 = 12 39 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) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11236.388 0 -11236.388 811.92631 27 0 -11272.518 0 -11272.518 -6103.6227 Loop time of 0.629735 on 1 procs for 27 steps with 3192 atoms 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11236.3884843 -11272.5091133 -11272.5175281 Force two-norm initial, final = 44.9994 0.296429 Force max component initial, final = 8.39614 0.0408342 Final line search alpha, max atom move = 1 0.0408342 Iterations, force evaluations = 27 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60817 | 0.60817 | 0.60817 | 0.0 | 96.57 Neigh | 0.014213 | 0.014213 | 0.014213 | 0.0 | 2.26 Comm | 0.0043452 | 0.0043452 | 0.0043452 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003012 | | | 0.48 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14358 ave 14358 max 14358 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: 447012 ave 447012 max 447012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447012 Ave neighs/atom = 140.041 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -11272.518 0 -11272.518 -6103.6227 37939.443 30 0 -11272.705 0 -11272.705 -1805.1692 37821.136 Loop time of 0.0968921 on 1 procs for 3 steps with 3192 atoms 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11272.5175281 -11272.7045017 -11272.7046886 Force two-norm initial, final = 167.569 0.305648 Force max component initial, final = 129.36 0.0507125 Final line search alpha, max atom move = 0.000370034 1.87653e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094928 | 0.094928 | 0.094928 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001472 | | | 1.52 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14364 ave 14364 max 14364 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: 447280 ave 447280 max 447280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447280 Ave neighs/atom = 140.125 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 = 12 39 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) = 10.07 | 10.07 | 10.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11272.705 0 -11272.705 -1805.1692 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 atoms 209.7% 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14364 ave 14364 max 14364 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: 447388 ave 447388 max 447388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447388 Ave neighs/atom = 140.159 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) = 10.07 | 10.07 | 10.07 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 -11272.705 -11272.705 41.775509 144.91136 6.2475594 -1805.1692 -1805.1692 -2.1454681 -5413.1263 -0.23581852 2.3056424 1089.0218 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14364 ave 14364 max 14364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223694 ave 223694 max 223694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447388 ave 447388 max 447388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447388 Ave neighs/atom = 140.159 Neighbor list builds = 0 Dangerous builds = 0 3192 -11272.7206486389 eV 2.30564243282994 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01