LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -51.5119 0) to (36.4219 51.5119 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71323 4.54485 5.10008 Created 821 atoms create_atoms CPU = 0.001261 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71323 4.54485 5.10008 Created 821 atoms create_atoms CPU = 0.00106215 secs 821 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 18 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1616 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 12.64 | 12.64 | 12.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6675.8262 0 -6675.8262 7470.8551 255 0 -6761.3777 0 -6761.3777 -11378.988 Loop time of 18.4832 on 1 procs for 255 steps with 1616 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6675.82617297 -6761.37135386 -6761.37774562 Force two-norm initial, final = 62.3962 0.343128 Force max component initial, final = 9.55406 0.0358767 Final line search alpha, max atom move = 0.76497 0.0274446 Iterations, force evaluations = 255 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 98.22 Neigh | 0.22457 | 0.22457 | 0.22457 | 0.0 | 1.21 Comm | 0.075083 | 0.075083 | 0.075083 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03024 | | | 0.16 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16727 ave 16727 max 16727 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: 986014 ave 986014 max 986014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986014 Ave neighs/atom = 610.157 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255 0 -6761.3777 0 -6761.3777 -11378.988 19137.141 260 0 -6761.8767 0 -6761.8767 -842.25379 19017.6 Loop time of 0.240992 on 1 procs for 5 steps with 1616 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6761.37774562 -6761.87115524 -6761.87674141 Force two-norm initial, final = 206.123 2.42809 Force max component initial, final = 186.293 2.35553 Final line search alpha, max atom move = 4.70005e-05 0.000110711 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23781 | 0.23781 | 0.23781 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002323 | | | 0.96 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16811 ave 16811 max 16811 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: 985994 ave 985994 max 985994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 985994 Ave neighs/atom = 610.145 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6761.8767 0 -6761.8767 -842.25379 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1616 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16920 ave 16920 max 16920 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: 990720 ave 990720 max 990720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 990720 Ave neighs/atom = 613.069 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) = 12.16 | 12.16 | 12.16 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 -6761.8767 -6761.8767 36.257486 103.02382 5.0912026 -842.25379 -842.25379 -30.846665 -2694.0157 198.10098 2.3851289 1065.9897 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1616 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16920 ave 16920 max 16920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 495360 ave 495360 max 495360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 990720 ave 990720 max 990720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 990720 Ave neighs/atom = 613.069 Neighbor list builds = 0 Dangerous builds = 0 1616 -6761.8767414068 eV 2.38512887233153 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19