LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -52.6566 0) to (52.6526 52.6566 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29641 5.29641 4.0502 Created 678 atoms create_atoms CPU = 0.000341892 secs 678 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29641 5.29641 4.0502 Created 678 atoms create_atoms CPU = 0.000179768 secs 678 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1332 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4745.3552 0 -4745.3552 -1946.9819 212 0 -4758.7634 0 -4758.7634 -4188.9531 Loop time of 2.00973 on 1 procs for 212 steps with 1332 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4745.35519513 -4758.76338576 -4758.76338576 Force two-norm initial, final = 13.1399 0.00891458 Force max component initial, final = 2.73316 0.000783231 Final line search alpha, max atom move = 0.00012207 9.56093e-08 Iterations, force evaluations = 212 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9579 | 1.9579 | 1.9579 | 0.0 | 97.42 Neigh | 0.015683 | 0.015683 | 0.015683 | 0.0 | 0.78 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01333 | | | 0.66 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9179 ave 9179 max 9179 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: 185776 ave 185776 max 185776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185776 Ave neighs/atom = 139.471 Neighbor list builds = 3 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.091 | 5.091 | 5.091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -4758.7634 0 -4758.7634 -4188.9531 22458.43 225 0 -4758.9171 0 -4758.9171 -431.21307 22346.758 Loop time of 0.271232 on 1 procs for 13 steps with 1332 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4758.76338576 -4758.91714862 -4758.91714862 Force two-norm initial, final = 82.9733 0.0969996 Force max component initial, final = 62.3012 0.0888877 Final line search alpha, max atom move = 7.57607e-07 6.73419e-08 Iterations, force evaluations = 13 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25939 | 0.25939 | 0.25939 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002682 | 0.002682 | 0.002682 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009161 | | | 3.38 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 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: 185824 ave 185824 max 185824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185824 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.23 | 5.23 | 5.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4758.9171 0 -4758.9171 -431.21307 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 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: 185888 ave 185888 max 185888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185888 Ave neighs/atom = 139.556 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.23 | 5.23 | 5.23 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 -4758.9171 -4758.9171 52.557095 105.31329 4.0373834 -431.21307 -431.21307 -0.85964723 -1299.1323 6.3527432 2.5235975 925.06381 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92944 ave 92944 max 92944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185888 ave 185888 max 185888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185888 Ave neighs/atom = 139.556 Neighbor list builds = 0 Dangerous builds = 0 1332 -4758.91714861603 eV 2.52359746260629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02