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 -54.530004 0.0000000) to (38.555982 54.530004 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0877866 5.2613186 5.1068646 Created 916 atoms create_atoms CPU = 0.001 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0877866 5.2613186 5.1068646 Created 916 atoms create_atoms CPU = 0.001 seconds 916 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 = 13 37 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 36 atoms, new total = 1796 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 = 13 37 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) = 5.150 | 5.150 | 5.150 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7549.3404 0 -7549.3404 -3931.5464 213 0 -7606.5055 0 -7606.5055 -21921.847 Loop time of 11.5203 on 1 procs for 213 steps with 1796 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7549.34037542621 -7606.49811289427 -7606.50546049758 Force two-norm initial, final = 31.712603 0.24670154 Force max component initial, final = 7.2651918 0.045065061 Final line search alpha, max atom move = 1.0000000 0.045065061 Iterations, force evaluations = 213 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.466 | 11.466 | 11.466 | 0.0 | 99.53 Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.16 Comm | 0.019332 | 0.019332 | 0.019332 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01577 | | | 0.14 Nlocal: 1796.00 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6789.00 ave 6789 max 6789 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: 136892.0 ave 136892 max 136892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136892 Ave neighs/atom = 76.220490 Neighbor list builds = 4 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 : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213 0 -7606.5055 0 -7606.5055 -21921.847 21473.935 222 0 -7608.5431 0 -7608.5431 -828.34338 21201.708 Loop time of 0.38779 on 1 procs for 9 steps with 1796 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 = -7606.50546049758 -7608.5419514702 -7608.54314432713 Force two-norm initial, final = 441.20035 0.40095556 Force max component initial, final = 338.85983 0.052870201 Final line search alpha, max atom move = 0.00012931438 6.8368771e-06 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38524 | 0.38524 | 0.38524 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005023 | 0.0005023 | 0.0005023 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002046 | | | 0.53 Nlocal: 1796.00 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6831.00 ave 6831 max 6831 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: 135776.0 ave 135776 max 135776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135776 Ave neighs/atom = 75.599109 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 = 13 37 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) = 5.290 | 5.290 | 5.290 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7608.5431 0 -7608.5431 -828.34338 Loop time of 2.80002e-06 on 1 procs for 0 steps with 1796 atoms 142.9% 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 | | 2.8e-06 | | |100.00 Nlocal: 1796.00 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859.00 ave 6859 max 6859 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: 136164.0 ave 136164 max 136164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136164 Ave neighs/atom = 75.815145 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) = 5.290 | 5.290 | 5.290 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 -7608.5431 -7608.5431 38.364327 109.06001 5.0673132 -828.34338 -828.34338 -3.9754499 -2479.275 -1.7797147 2.3926988 1309.633 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1796 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 1796.00 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859.00 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082.0 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136164.0 ave 136164 max 136164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136164 Ave neighs/atom = 75.815145 Neighbor list builds = 0 Dangerous builds = 0 1796 -7608.54314432713 eV 2.39269882441109 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12