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 = 3.615 3.615 3.615 Created orthogonal box = (0 -55.0657 0) to (27.531 55.0657 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74673 4.74673 3.615 Created 466 atoms create_atoms CPU = 0.00018692 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74673 4.74673 3.615 Created 466 atoms create_atoms CPU = 9.39369e-05 secs 466 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 27 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 920 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3234.3944 0 -3234.3944 583.67646 21 0 -3244.8787 0 -3244.8787 -5298.7929 Loop time of 0.14827 on 1 procs for 21 steps with 920 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3234.39443544 -3244.87588698 -3244.87871358 Force two-norm initial, final = 21.3541 0.146322 Force max component initial, final = 5.58317 0.0247448 Final line search alpha, max atom move = 1 0.0247448 Iterations, force evaluations = 21 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1406 | 0.1406 | 0.1406 | 0.0 | 94.83 Neigh | 0.004971 | 0.004971 | 0.004971 | 0.0 | 3.35 Comm | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008776 | | | 0.59 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8447 ave 8447 max 8447 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: 184284 ave 184284 max 184284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184284 Ave neighs/atom = 200.309 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -3244.8787 0 -3244.8787 -5298.7929 10960.794 24 0 -3244.9459 0 -3244.9459 -395.20762 10921.577 Loop time of 0.0293281 on 1 procs for 3 steps with 920 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3244.87871358 -3244.9459131 -3244.94592773 Force two-norm initial, final = 52.842 0.243335 Force max component initial, final = 39.4475 0.160069 Final line search alpha, max atom move = 0.00752116 0.0012039 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028226 | 0.028226 | 0.028226 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008233 | | | 2.81 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8447 ave 8447 max 8447 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: 184200 ave 184200 max 184200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184200 Ave neighs/atom = 200.217 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3244.9459 0 -3244.9459 -395.20762 Loop time of 1.90735e-06 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453 ave 8453 max 8453 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: 184616 ave 184616 max 184616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184616 Ave neighs/atom = 200.67 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) = 5.169 | 5.169 | 5.169 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 -3244.9459 -3244.9459 27.477142 110.13136 3.6091323 -395.20762 -395.20762 23.435819 -1199.7896 -9.2690176 2.2943453 392.04706 Loop time of 1.90735e-06 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453 ave 8453 max 8453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92308 ave 92308 max 92308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184616 ave 184616 max 184616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184616 Ave neighs/atom = 200.67 Neighbor list builds = 0 Dangerous builds = 0 920 -3244.94592772827 eV 2.29434533098868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00