LAMMPS (24 Jan 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 = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -50.2853 0) to (35.5546 50.2853 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57719 4.43662 4.97863 Created 822 atoms create_atoms CPU = 0.000864029 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57719 4.43662 4.97863 Created 822 atoms create_atoms CPU = 0.000701904 secs 822 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 13 35 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1608 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9238.0741 0 -9238.0741 -8156.5738 189 0 -9274.1814 0 -9274.1814 -20162.094 Loop time of 96.6815 on 1 procs for 189 steps with 1608 atoms 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9238.07407037 -9274.17275868 -9274.18138624 Force two-norm initial, final = 15.3923 0.297705 Force max component initial, final = 3.3688 0.0668296 Final line search alpha, max atom move = 0.638624 0.042679 Iterations, force evaluations = 189 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.602 | 96.602 | 96.602 | 0.0 | 99.92 Neigh | 0.033577 | 0.033577 | 0.033577 | 0.0 | 0.03 Comm | 0.027512 | 0.027512 | 0.027512 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01882 | | | 0.02 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6757 ave 6757 max 6757 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: 123790 ave 123790 max 123790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123790 Ave neighs/atom = 76.9838 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -9274.1814 0 -9274.1814 -20162.094 17802.302 196 0 -9275.2217 0 -9275.2217 -3073.315 17647.506 Loop time of 2.42486 on 1 procs for 7 steps with 1608 atoms 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9274.18138624 -9275.21906134 -9275.22173986 Force two-norm initial, final = 309.959 1.08991 Force max component initial, final = 268.153 0.704046 Final line search alpha, max atom move = 0.000104448 7.35359e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001773 | | | 0.07 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6748 ave 6748 max 6748 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: 123736 ave 123736 max 123736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123736 Ave neighs/atom = 76.9502 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 12 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.253 | 5.253 | 5.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9275.2217 0 -9275.2217 -3073.315 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1608 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6776 ave 6776 max 6776 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: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 77.0597 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) = 5.253 | 5.253 | 5.253 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 -9275.2217 -9275.2217 35.329569 100.57052 4.9667732 -3073.315 -3073.315 55.069201 -9338.7805 63.766481 2.340777 1431.9086 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 atoms 209.7% 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6776 ave 6776 max 6776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61956 ave 61956 max 61956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 77.0597 Neighbor list builds = 0 Dangerous builds = 0 1608 -3912.86101858475 eV 2.34077699889149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:40