LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -53.8943 0) to (31.1143 53.8943 4.87911) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.59063 4.12285 4.87911 Created 734 atoms create_atoms CPU = 0.000823975 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.59063 4.12285 4.87911 Created 734 atoms create_atoms CPU = 0.000699997 secs 734 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 ghost atom cutoff = 8 binsize = 4, bins = 8 27 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1452 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5617.2774 0 -5617.2774 23282.203 176 0 -5826.7064 0 -5826.7064 71401.288 Loop time of 2.28596 on 1 procs for 176 steps with 1452 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5617.27740022 -5826.70123861 -5826.70636404 Force two-norm initial, final = 266.534 0.303952 Force max component initial, final = 74.4454 0.0834773 Final line search alpha, max atom move = 0.456725 0.0381262 Iterations, force evaluations = 176 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2284 | 2.2284 | 2.2284 | 0.0 | 97.48 Neigh | 0.025861 | 0.025861 | 0.025861 | 0.0 | 1.13 Comm | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01104 | | | 0.48 Nlocal: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9660 ave 9660 max 9660 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: 268692 ave 268692 max 268692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268692 Ave neighs/atom = 185.05 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176 0 -5826.7064 0 -5826.7064 71401.288 16363.408 204 0 -5838.8185 0 -5838.8185 12043.606 16775.459 Loop time of 0.149659 on 1 procs for 28 steps with 1452 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5826.70636404 -5838.81710685 -5838.81852373 Force two-norm initial, final = 1025.12 7.97155 Force max component initial, final = 931.237 4.14155 Final line search alpha, max atom move = 0.000126975 0.000525875 Iterations, force evaluations = 28 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14356 | 0.14356 | 0.14356 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004674 | | | 3.12 Nlocal: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9715 ave 9715 max 9715 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: 268764 ave 268764 max 268764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268764 Ave neighs/atom = 185.099 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 ghost atom cutoff = 8 binsize = 4, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.675 | 5.675 | 5.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5838.8185 0 -5838.8185 12043.606 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1452 atoms 167.8% 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: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9642 ave 9642 max 9642 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: 263204 ave 263204 max 263204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263204 Ave neighs/atom = 181.27 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) = 5.675 | 5.675 | 5.675 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 -5838.8185 -5838.8185 31.898915 107.7887 4.8789379 12043.606 12043.606 181.06933 35554.216 395.53382 2.2903937 9210.4104 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1452 atoms 314.6% 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: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9642 ave 9642 max 9642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131602 ave 131602 max 131602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263204 ave 263204 max 263204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263204 Ave neighs/atom = 181.27 Neighbor list builds = 0 Dangerous builds = 0 1452 -5838.81852372608 eV 2.29039365060889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02