LAMMPS (24 Dec 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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -46.876601 0.0000000) to (38.271998 46.876601 7.7585460) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7184656 4.4947128 5.1723640 Created 877 atoms create_atoms CPU = 0.001 seconds 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7184656 4.4947128 5.1723640 Created 877 atoms create_atoms CPU = 0.000 seconds 877 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 10 24 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1743 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 10 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11708.066 0 -11708.066 9033.8301 53 0 -11799.945 0 -11799.945 -1336.8573 Loop time of 6.33052 on 1 procs for 53 steps with 1743 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 = -11708.0659052387 -11799.9364093408 -11799.9446983516 Force two-norm initial, final = 73.327083 0.30427756 Force max component initial, final = 12.844237 0.067807171 Final line search alpha, max atom move = 0.54359658 0.036859746 Iterations, force evaluations = 53 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3115 | 6.3115 | 6.3115 | 0.0 | 99.70 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 0.20 Comm | 0.0034562 | 0.0034562 | 0.0034562 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003027 | | | 0.05 Nlocal: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870.00 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234452.0 ave 234452 max 234452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234452 Ave neighs/atom = 134.51061 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -11799.945 0 -11799.945 -1336.8573 27838.613 55 0 -11799.971 0 -11799.971 1141.71 27809.554 Loop time of 0.350235 on 1 procs for 2 steps with 1743 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 = -11799.9446983516 -11799.9704952675 -11799.9705314886 Force two-norm initial, final = 70.057008 0.36818064 Force max component initial, final = 50.003329 0.16036844 Final line search alpha, max atom move = 0.00079961350 0.00012823277 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34953 | 0.34953 | 0.34953 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001576 | 0.0001576 | 0.0001576 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000542 | | | 0.15 Nlocal: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870.00 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234454.0 ave 234454 max 234454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234454 Ave neighs/atom = 134.51176 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 10 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.693 | 5.693 | 5.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11799.971 0 -11799.971 1141.71 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1743 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870.00 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234490.0 ave 234490 max 234490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234490 Ave neighs/atom = 134.53242 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) = 5.693 | 5.693 | 5.693 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 -11799.971 -11799.971 38.25337 93.753202 7.7542217 1141.71 1141.71 6.0807428 3409.8153 9.2340688 2.3540293 1296.7144 Loop time of 2.1999e-06 on 1 procs for 0 steps with 1743 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870.00 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117245.0 ave 117245 max 117245 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234490.0 ave 234490 max 234490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234490 Ave neighs/atom = 134.53242 Neighbor list builds = 0 Dangerous builds = 0 1743 -11799.9705314886 eV 2.35402930830444 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07