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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -56.8699 0) to (56.8659 56.8699 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32989 4.32989 4.05153 Created 789 atoms create_atoms CPU = 0.00030303 secs 789 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32989 4.32989 4.05153 Created 789 atoms create_atoms CPU = 0.000173092 secs 789 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 15 29 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1551 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 15 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5176.7977 0 -5176.7977 1250.5854 261 0 -5194.9083 0 -5194.9083 -8779.9577 Loop time of 2.24205 on 1 procs for 261 steps with 1551 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5176.79769022 -5194.90830946 -5194.90830946 Force two-norm initial, final = 24.8278 2.07491e-05 Force max component initial, final = 6.46654 4.8541e-06 Final line search alpha, max atom move = 1 4.8541e-06 Iterations, force evaluations = 261 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1927 | 2.1927 | 2.1927 | 0.0 | 97.80 Neigh | 0.004776 | 0.004776 | 0.004776 | 0.0 | 0.21 Comm | 0.027533 | 0.027533 | 0.027533 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01704 | | | 0.76 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 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: 205786 ave 205786 max 205786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205786 Ave neighs/atom = 132.68 Neighbor list builds = 1 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -5194.9083 0 -5194.9083 -8779.9577 26204.939 1261 0 -5195.1731 0 -5195.1731 -3640.4402 26061.475 Loop time of 9.00622 on 1 procs for 1000 steps with 1551 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5194.90830946 -5195.17308747 -5195.17308804 Force two-norm initial, final = 135.168 0.0655421 Force max component initial, final = 99.6372 0.0464455 Final line search alpha, max atom move = 0.0154801 0.000718982 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5582 | 8.5582 | 8.5582 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098638 | 0.098638 | 0.098638 | 0.0 | 1.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3493 | | | 3.88 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9728 ave 9728 max 9728 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: 205738 ave 205738 max 205738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205738 Ave neighs/atom = 132.649 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 15 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.656 | 5.656 | 5.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5195.1731 0 -5195.1731 -3640.4402 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9748 ave 9748 max 9748 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: 205920 ave 205920 max 205920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205920 Ave neighs/atom = 132.766 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) = 5.656 | 5.656 | 5.656 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 -5195.1731 -5195.1731 56.68383 113.73987 4.0422865 -3640.4402 -3640.4402 2.8461798 -10921.636 -2.5309028 2.6382085 231.36479 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9748 ave 9748 max 9748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102960 ave 102960 max 102960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205920 ave 205920 max 205920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205920 Ave neighs/atom = 132.766 Neighbor list builds = 0 Dangerous builds = 0 1551 -5195.17308802677 eV 2.63820848323805 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11