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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -61.816620 0.0000000) to (50.469648 61.816620 10.231268) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2222854 5.9272205 6.8208456 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2222854 5.9272205 6.8208456 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 16 38 4 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 3471 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 16 38 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.251 | 5.251 | 5.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -25433.546 0 -25433.546 -2256.6818 60 0 -25538.924 0 -25538.924 -12366.906 Loop time of 4.79519 on 1 procs for 60 steps with 3471 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 = -25433.5455535425 -25538.8997973388 -25538.9244478181 Force two-norm initial, final = 58.324883 0.55671548 Force max component initial, final = 10.366508 0.10385254 Final line search alpha, max atom move = 0.41862901 0.043475686 Iterations, force evaluations = 60 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7656 | 4.7656 | 4.7656 | 0.0 | 99.38 Neigh | 0.017208 | 0.017208 | 0.017208 | 0.0 | 0.36 Comm | 0.0049734 | 0.0049734 | 0.0049734 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007401 | | | 0.15 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414.00 ave 7414 max 7414 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: 205426.0 ave 205426 max 205426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205426 Ave neighs/atom = 59.183521 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.633 | 5.633 | 5.633 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -25538.924 0 -25538.924 -12366.906 63840.312 64 0 -25540.003 0 -25540.003 -3113.931 63523.903 Loop time of 0.264819 on 1 procs for 4 steps with 3471 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 = -25538.9244478182 -25539.9837757379 -25540.0034753459 Force two-norm initial, final = 580.71569 9.8055690 Force max component initial, final = 448.98953 7.3636151 Final line search alpha, max atom move = 2.9014689e-05 0.00021365300 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26331 | 0.26331 | 0.26331 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002383 | 0.0002383 | 0.0002383 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001267 | | | 0.48 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422.00 ave 7422 max 7422 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: 205416.0 ave 205416 max 205416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205416 Ave neighs/atom = 59.180640 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 16 38 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.771 | 5.771 | 5.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -25540.003 0 -25540.003 -3113.931 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3471 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440.00 ave 7440 max 7440 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: 225818.0 ave 225818 max 225818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225818 Ave neighs/atom = 65.058485 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) = 5.771 | 5.771 | 5.771 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 -25540.003 -25540.003 50.289299 123.63324 10.217069 -3113.931 -3113.931 -185.05873 -8994.533 -162.20109 2.6318679 2659.1567 Loop time of 2.49996e-06 on 1 procs for 0 steps with 3471 atoms 200.0% 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: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440.00 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112909.0 ave 112909 max 112909 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225818.0 ave 225818 max 225818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225818 Ave neighs/atom = 65.058485 Neighbor list builds = 0 Dangerous builds = 0 3471 -25540.0034753459 eV 2.63186787415127 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05