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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -33.7802 0) to (11.9421 33.7802 3.9807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9807 4.6913 3.9807 Created 146 atoms create_atoms CPU = 0.000128031 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9807 4.6913 3.9807 Created 146 atoms create_atoms CPU = 9.29832e-05 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 288 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1085.7472 0 -1085.7472 91148.231 51 0 -1180.3497 0 -1180.3497 13682.195 Loop time of 0.0878808 on 1 procs for 51 steps with 288 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1085.74719135 -1180.34864677 -1180.34974867 Force two-norm initial, final = 243.518 0.146848 Force max component initial, final = 83.5217 0.0447929 Final line search alpha, max atom move = 1 0.0447929 Iterations, force evaluations = 51 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085338 | 0.085338 | 0.085338 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007975 | | | 0.91 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3702 ave 3702 max 3702 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: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 166.931 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1180.3497 0 -1180.3497 13682.195 3211.6741 58 0 -1180.44 0 -1180.44 3684.3405 3227.937 Loop time of 0.00996184 on 1 procs for 7 steps with 288 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1180.34974867 -1180.43992135 -1180.43999785 Force two-norm initial, final = 34.8162 0.477248 Force max component initial, final = 32.6004 0.170605 Final line search alpha, max atom move = 0.00108396 0.000184929 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0093181 | 0.0093181 | 0.0093181 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004756 | | | 4.77 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 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: 47780 ave 47780 max 47780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47780 Ave neighs/atom = 165.903 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.583 | 4.583 | 4.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1180.44 0 -1180.44 3684.3405 Loop time of 1.19209e-06 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 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: 47728 ave 47728 max 47728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47728 Ave neighs/atom = 165.722 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) = 4.583 | 4.583 | 4.583 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 -1180.44 -1180.44 12.011841 67.560319 3.9776245 3684.3405 3684.3405 -85.173732 11184.275 -46.080015 2.2642501 254.82025 Loop time of 9.53674e-07 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23864 ave 23864 max 23864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47728 ave 47728 max 47728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47728 Ave neighs/atom = 165.722 Neighbor list builds = 0 Dangerous builds = 0 288 -1180.439997847 eV 2.26425011410332 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00