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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -47.860998 0.0000000) to (58.612559 47.860998 9.9073307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6985781 6.1530369 6.6048871 Created 1689 atoms create_atoms CPU = 0.001 seconds 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6985781 6.1530369 6.6048871 Created 1689 atoms create_atoms CPU = 0.001 seconds 1689 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 18 29 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 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3312 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11035.57 0 -11035.57 901.53794 59 0 -11092.86 0 -11092.86 -7133.1224 Loop time of 5.89697 on 1 procs for 59 steps with 3312 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11035.5699971433 -11092.8509217454 -11092.8596036827 Force two-norm initial, final = 32.150670 0.21389570 Force max component initial, final = 3.4192309 0.018113780 Final line search alpha, max atom move = 1.0000000 0.018113780 Iterations, force evaluations = 59 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8647 | 5.8647 | 5.8647 | 0.0 | 99.45 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 0.33 Comm | 0.0053103 | 0.0053103 | 0.0053103 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007399 | | | 0.13 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7510.00 ave 7510 max 7510 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: 255140.0 ave 255140 max 255140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255140 Ave neighs/atom = 77.035024 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -11092.86 0 -11092.86 -7133.1224 55585.189 64 0 -11093.74 0 -11093.74 -1206.6064 55158.858 Loop time of 0.422904 on 1 procs for 5 steps with 3312 atoms 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11092.8596036826 -11093.7344897709 -11093.7395196105 Force two-norm initial, final = 323.16698 8.8922231 Force max component initial, final = 244.45614 8.7884988 Final line search alpha, max atom move = 4.6621426e-05 0.00040973235 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42093 | 0.42093 | 0.42093 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003117 | 0.0003117 | 0.0003117 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001659 | | | 0.39 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416.00 ave 7416 max 7416 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: 254980.0 ave 254980 max 254980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254980 Ave neighs/atom = 76.986715 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.801 | 5.801 | 5.801 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11093.74 0 -11093.74 -1206.6064 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3312 atoms 130.4% 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: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416.00 ave 7416 max 7416 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: 255088.0 ave 255088 max 255088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255088 Ave neighs/atom = 77.019324 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) = 5.801 | 5.801 | 5.801 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 -11093.74 -11093.74 58.423454 95.721997 9.8631647 -1206.6064 -1206.6064 254.45228 -3835.8935 -38.37794 2.6233259 1849.517 Loop time of 2.50002e-06 on 1 procs for 0 steps with 3312 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416.00 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127544.0 ave 127544 max 127544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255088.0 ave 255088 max 255088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255088 Ave neighs/atom = 77.019324 Neighbor list builds = 0 Dangerous builds = 0 3312 -11093.7395196105 eV 2.62332591253334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06