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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 -80.189943 0.0000000) to (49.103630 80.189943 9.9204314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6786511 5.7275638 6.6136210 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6786511 5.7275638 6.6136210 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 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 ghost atom cutoff = 7 binsize = 3.5, bins = 15 46 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 ghost atom cutoff = 7 binsize = 3.5, bins = 15 46 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.260 | 6.260 | 6.260 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15583.143 0 -15583.143 -528.84083 27 0 -15613.449 0 -15613.449 -3254.6499 Loop time of 4.55847 on 1 procs for 27 steps with 4668 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 = -15583.1432002516 -15613.4344056704 -15613.4490438264 Force two-norm initial, final = 24.693693 0.32034122 Force max component initial, final = 4.4790689 0.011326627 Final line search alpha, max atom move = 1.0000000 0.011326627 Iterations, force evaluations = 27 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5504 | 4.5504 | 4.5504 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035495 | 0.0035495 | 0.0035495 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004513 | | | 0.10 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10998.0 ave 10998 max 10998 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: 362952.0 ave 362952 max 362952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362952 Ave neighs/atom = 77.753213 Neighbor list builds = 0 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.260 | 6.260 | 6.260 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -15613.449 0 -15613.449 -3254.6499 78125.725 30 0 -15613.753 0 -15613.753 -342.38531 77828.022 Loop time of 0.566284 on 1 procs for 3 steps with 4668 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 = -15613.4490438264 -15613.7524985985 -15613.7525487074 Force two-norm initial, final = 224.28109 0.34932443 Force max component initial, final = 161.29846 0.066893561 Final line search alpha, max atom move = 0.00089679912 5.9990086e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56405 | 0.56405 | 0.56405 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004051 | 0.0004051 | 0.0004051 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001832 | | | 0.32 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10998.0 ave 10998 max 10998 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: 365652.0 ave 365652 max 365652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365652 Ave neighs/atom = 78.331620 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 ghost atom cutoff = 7 binsize = 3.5, bins = 15 46 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.398 | 6.398 | 6.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15613.753 0 -15613.753 -342.38531 Loop time of 2.30002e-06 on 1 procs for 0 steps with 4668 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11008.0 ave 11008 max 11008 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: 367872.0 ave 367872 max 367872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367872 Ave neighs/atom = 78.807198 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) = 6.398 | 6.398 | 6.398 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 -15613.753 -15613.753 49.014134 160.37989 9.900674 -342.38531 -342.38531 -1.3745686 -1026.535 0.75362058 2.4530699 2070.8373 Loop time of 2.30002e-06 on 1 procs for 0 steps with 4668 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11008.0 ave 11008 max 11008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183936.0 ave 183936 max 183936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367872.0 ave 367872 max 367872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367872 Ave neighs/atom = 78.807198 Neighbor list builds = 0 Dangerous builds = 0 4668 -15613.7525487074 eV 2.45306987253502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05