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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -34.5039 0) to (42.2549 34.5039 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05184 4.25355 4.66273 Created 877 atoms create_atoms CPU = 0.00027585 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05184 4.25355 4.66273 Created 877 atoms create_atoms CPU = 0.000181913 secs 877 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 = 12 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1741 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 = 12 19 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6999.7178 0 -6999.7178 25281.02 34 0 -7133.4395 0 -7133.4395 -168.47953 Loop time of 0.260464 on 1 procs for 34 steps with 1741 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6999.71783431 -7133.43402644 -7133.43952267 Force two-norm initial, final = 261.461 0.288383 Force max component initial, final = 73.2557 0.0400587 Final line search alpha, max atom move = 1 0.0400587 Iterations, force evaluations = 34 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25574 | 0.25574 | 0.25574 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025861 | 0.0025861 | 0.0025861 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002137 | | | 0.82 Nlocal: 1741 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 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: 235620 ave 235620 max 235620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235620 Ave neighs/atom = 135.336 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -7133.4395 0 -7133.4395 -168.47953 20394.199 36 0 -7133.4702 0 -7133.4702 1963.6517 20369.145 Loop time of 0.0237961 on 1 procs for 2 steps with 1741 atoms 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7133.43952267 -7133.46729125 -7133.47015494 Force two-norm initial, final = 50.04 2.32415 Force max component initial, final = 47.0589 1.91155 Final line search alpha, max atom move = 9.85657e-05 0.000188413 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022982 | 0.022982 | 0.022982 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006361 | | | 2.67 Nlocal: 1741 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7237 ave 7237 max 7237 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: 236260 ave 236260 max 236260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236260 Ave neighs/atom = 135.704 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 = 12 19 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7133.4702 0 -7133.4702 1963.6517 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1741 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: 1741 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 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: 236330 ave 236330 max 236330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236330 Ave neighs/atom = 135.744 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) = 5.69 | 5.69 | 5.69 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 -7133.4702 -7133.4702 42.201545 69.007755 6.9943369 1963.6517 1963.6517 -150.16657 6142.2605 -101.13893 2.2444746 1517.901 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1741 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 | | 1.907e-06 | | |100.00 Nlocal: 1741 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118165 ave 118165 max 118165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236330 ave 236330 max 236330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236330 Ave neighs/atom = 135.744 Neighbor list builds = 0 Dangerous builds = 0 1741 -7133.47015493844 eV 2.24447460885195 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00