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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -45.099603 0.0000000) to (27.616000 45.099603 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4541936 4.3642006 4.6763140 Created 748 atoms create_atoms CPU = 0.000 seconds 748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4541936 4.3642006 4.6763140 Created 748 atoms create_atoms CPU = 0.000 seconds 748 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 28 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1488 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6187.0056 0 -6187.0056 37716.646 73 0 -6357.734 0 -6357.734 5725.0929 Loop time of 8.84913 on 1 procs for 73 steps with 1488 atoms 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6187.00561194414 -6357.7279024268 -6357.73397010496 Force two-norm initial, final = 163.97187 0.26702228 Force max component initial, final = 18.655427 0.069923726 Final line search alpha, max atom move = 1.0000000 0.069923726 Iterations, force evaluations = 73 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8146 | 8.8146 | 8.8146 | 0.0 | 99.61 Neigh | 0.025212 | 0.025212 | 0.025212 | 0.0 | 0.28 Comm | 0.0047134 | 0.0047134 | 0.0047134 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004634 | | | 0.05 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5579.00 ave 5579 max 5579 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: 162468.0 ave 162468 max 162468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162468 Ave neighs/atom = 109.18548 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -6357.734 0 -6357.734 5725.0929 17472.635 75 0 -6357.7461 0 -6357.7461 4837.5862 17481.574 Loop time of 0.290837 on 1 procs for 2 steps with 1488 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 = -6357.73397010489 -6357.74490599487 -6357.74613563991 Force two-norm initial, final = 25.934451 0.27254820 Force max component initial, final = 25.746362 0.070832264 Final line search alpha, max atom move = 0.00010931614 7.7431095e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29002 | 0.29002 | 0.29002 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001649 | 0.0001649 | 0.0001649 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006506 | | | 0.22 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597.00 ave 5597 max 5597 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: 162926.0 ave 162926 max 162926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162926 Ave neighs/atom = 109.49328 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.224 | 5.224 | 5.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6357.7461 0 -6357.7461 4837.5862 Loop time of 2.0999e-06 on 1 procs for 0 steps with 1488 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597.00 ave 5597 max 5597 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: 162890.0 ave 162890 max 162890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162890 Ave neighs/atom = 109.46909 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) = 5.224 | 5.224 | 5.224 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 -6357.7461 -6357.7461 27.605299 90.199206 7.0207799 4837.5862 4837.5862 -1.7932311 14516.749 -2.1974336 2.2798391 997.32211 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1488 atoms 260.9% 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: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597.00 ave 5597 max 5597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81445.0 ave 81445 max 81445 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162890.0 ave 162890 max 162890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162890 Ave neighs/atom = 109.46909 Neighbor list builds = 0 Dangerous builds = 0 1488 -6357.74613563991 eV 2.27983911240231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09