LAMMPS (19 Mar 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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -38.9231 0) to (19.4597 38.9231 3.61358) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69718 4.69718 3.61358 Created 233 atoms create_atoms CPU = 0.000314951 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69718 4.69718 3.61358 Created 233 atoms create_atoms CPU = 0.000184059 secs 233 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 21 1 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 460 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1608.1161 0 -1608.1161 9567.9108 28 0 -1620.0735 0 -1620.0735 -3355.6931 Loop time of 0.1703 on 1 procs for 28 steps with 460 atoms 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1608.11608182 -1620.07213747 -1620.0735284 Force two-norm initial, final = 22.3039 0.12911 Force max component initial, final = 7.50617 0.0553036 Final line search alpha, max atom move = 1 0.0553036 Iterations, force evaluations = 28 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16626 | 0.16626 | 0.16626 | 0.0 | 97.63 Neigh | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 1.18 Comm | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006433 | | | 0.38 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64324 ave 64324 max 64324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64324 Ave neighs/atom = 139.835 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1620.0735 0 -1620.0735 -3355.6931 5474.0852 31 0 -1620.0935 0 -1620.0935 -34.969728 5460.8435 Loop time of 0.0107009 on 1 procs for 3 steps with 460 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 = -1620.0735284 -1620.09193323 -1620.09346754 Force two-norm initial, final = 18.981 0.148809 Force max component initial, final = 16.1726 0.0609892 Final line search alpha, max atom move = 0.00044284 2.70084e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010074 | 0.010074 | 0.010074 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004597 | | | 4.30 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64424 ave 64424 max 64424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64424 Ave neighs/atom = 140.052 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.632 | 4.632 | 4.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1620.0935 0 -1620.0935 -34.969728 Loop time of 1.19209e-06 on 1 procs for 0 steps with 460 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64456 ave 64456 max 64456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64456 Ave neighs/atom = 140.122 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) = 4.632 | 4.632 | 4.632 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 -1620.0935 -1620.0935 19.410545 77.846136 3.6139734 -34.969728 -34.969728 3.4171567 -107.97722 -0.34911876 2.311526 285.48131 Loop time of 1.19209e-06 on 1 procs for 0 steps with 460 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32228 ave 32228 max 32228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64456 ave 64456 max 64456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64456 Ave neighs/atom = 140.122 Neighbor list builds = 0 Dangerous builds = 0 460 -1620.09576753523 eV 2.31152603093258 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00