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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -47.362725 0.0000000) to (33.487951 47.362725 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2303164 6.0575611 5.1068646 Created 696 atoms create_atoms CPU = 0.001 seconds 696 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2303164 6.0575611 5.1068646 Created 696 atoms create_atoms CPU = 0.002 seconds 696 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 32 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1360 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5733.5251 0 -5733.5251 -5295.1609 622 0 -5796.5563 0 -5796.5563 -16533.765 Loop time of 33.8871 on 1 procs for 622 steps with 1360 atoms 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5733.52509255885 -5796.55112303809 -5796.55633326639 Force two-norm initial, final = 10.019685 0.21806878 Force max component initial, final = 1.4901035 0.040619498 Final line search alpha, max atom move = 1.0000000 0.040619498 Iterations, force evaluations = 622 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.681 | 33.681 | 33.681 | 0.0 | 99.39 Neigh | 0.097274 | 0.097274 | 0.097274 | 0.0 | 0.29 Comm | 0.069512 | 0.069512 | 0.069512 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03951 | | | 0.12 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608.00 ave 5608 max 5608 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: 88576.0 ave 88576 max 88576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88576 Ave neighs/atom = 65.129412 Neighbor list builds = 23 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 : 622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 622 0 -5796.5563 0 -5796.5563 -16533.765 16199.798 648 0 -5805.5936 0 -5805.5936 4202.4349 15982.198 Loop time of 0.718863 on 1 procs for 26 steps with 1360 atoms 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5796.5563332664 -5805.59353508032 -5805.59364736404 Force two-norm initial, final = 653.50786 1.3891320 Force max component initial, final = 641.66988 0.81250923 Final line search alpha, max atom move = 0.00061227843 0.00049748188 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7135 | 0.7135 | 0.7135 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004334 | | | 0.60 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5611.00 ave 5611 max 5611 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: 88512.0 ave 88512 max 88512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88512 Ave neighs/atom = 65.082353 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.808 | 4.808 | 4.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5805.5936 0 -5805.5936 4202.4349 Loop time of 2.1999e-06 on 1 procs for 0 steps with 1360 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: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694.00 ave 5694 max 5694 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: 88760.0 ave 88760 max 88760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88760 Ave neighs/atom = 65.264706 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) = 4.808 | 4.808 | 4.808 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 -5805.5936 -5805.5936 33.881904 94.72545 4.9796868 4202.4349 4202.4349 -82.410279 12729.656 -39.941127 2.337678 1806.483 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1360 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694.00 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44380.0 ave 44380 max 44380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88760.0 ave 88760 max 88760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88760 Ave neighs/atom = 65.264706 Neighbor list builds = 0 Dangerous builds = 0 1360 -5805.59364736404 eV 2.33767800665527 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34