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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -67.371712 0.0000000) to (38.895043 67.371712 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7386129 5.1538507 6.0992294 Created 1466 atoms create_atoms CPU = 0.002 seconds 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7386129 5.1538507 6.0992294 Created 1466 atoms create_atoms CPU = 0.002 seconds 1466 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 40 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.193 | 6.193 | 6.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12826.868 0 -12826.868 3912.3549 89 0 -12876.553 0 -12876.553 -6193.6085 Loop time of 11.8343 on 1 procs for 89 steps with 2904 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12826.8678970598 -12876.540960729 -12876.5527027062 Force two-norm initial, final = 68.965173 0.43078364 Force max component initial, final = 12.873683 0.090086015 Final line search alpha, max atom move = 1.0000000 0.090086015 Iterations, force evaluations = 89 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.805 | 11.805 | 11.805 | 0.0 | 99.76 Neigh | 0.0078938 | 0.0078938 | 0.0078938 | 0.0 | 0.07 Comm | 0.010414 | 0.010414 | 0.010414 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01052 | | | 0.09 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10035.0 ave 10035 max 10035 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: 384940.0 ave 384940 max 384940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384940 Ave neighs/atom = 132.55510 Neighbor list builds = 1 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.200 | 6.200 | 6.200 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -12876.553 0 -12876.553 -6193.6085 31965.155 91 0 -12876.655 0 -12876.655 -2243.0612 31896.663 Loop time of 0.281986 on 1 procs for 2 steps with 2904 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 = -12876.5527027062 -12876.6477108283 -12876.6553338755 Force two-norm initial, final = 130.67352 8.9592649 Force max component initial, final = 111.01907 8.8293658 Final line search alpha, max atom move = 3.0450725e-05 0.00026886059 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.281 | 0.281 | 0.281 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002328 | 0.0002328 | 0.0002328 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007504 | | | 0.27 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10927.0 ave 10927 max 10927 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: 384860.0 ave 384860 max 384860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384860 Ave neighs/atom = 132.52755 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.338 | 6.338 | 6.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12876.655 0 -12876.655 -2243.0612 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2904 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10941.0 ave 10941 max 10941 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: 384920.0 ave 384920 max 384920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384920 Ave neighs/atom = 132.54821 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) = 6.338 | 6.338 | 6.338 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 -12876.655 -12876.655 38.838578 134.74342 6.0950088 -2243.0612 -2243.0612 -73.043774 -7099.334 443.19412 2.2504472 1094.742 Loop time of 2.99999e-06 on 1 procs for 0 steps with 2904 atoms 166.7% 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 | | 3e-06 | | |100.00 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10941.0 ave 10941 max 10941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192460.0 ave 192460 max 192460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384920.0 ave 384920 max 384920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384920 Ave neighs/atom = 132.54821 Neighbor list builds = 0 Dangerous builds = 0 2904 -12876.6553338755 eV 2.25044724331474 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12