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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -38.7296 0) to (10.5401 38.7296 6.9001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.51718 4.30297 4.60007 Created 253 atoms create_atoms CPU = 0.000375032 secs 253 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.51718 4.30297 4.60007 Created 254 atoms create_atoms CPU = 0.000236988 secs 254 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 20 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 500 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1883.9277 0 -1883.9277 55010.756 269 0 -2000.8356 0 -2000.8356 68381.901 Loop time of 1.30541 on 1 procs for 269 steps with 500 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 = -1883.92774881 -2000.83378005 -2000.83559528 Force two-norm initial, final = 239.194 0.164425 Force max component initial, final = 70.8582 0.0280505 Final line search alpha, max atom move = 1 0.0280505 Iterations, force evaluations = 269 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 97.23 Neigh | 0.011613 | 0.011613 | 0.011613 | 0.0 | 0.89 Comm | 0.017084 | 0.017084 | 0.017084 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007421 | | | 0.57 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4560 ave 4560 max 4560 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: 89772 ave 89772 max 89772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89772 Ave neighs/atom = 179.544 Neighbor list builds = 4 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -2000.8356 0 -2000.8356 68381.901 5633.4196 295 0 -2004.1024 0 -2004.1024 12102.216 5756.7625 Loop time of 0.069279 on 1 procs for 26 steps with 500 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 = -2000.83559528 -2004.10127871 -2004.10238433 Force two-norm initial, final = 340.479 2.17046 Force max component initial, final = 294.096 1.15655 Final line search alpha, max atom move = 0.000267731 0.000309643 Iterations, force evaluations = 26 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066005 | 0.066005 | 0.066005 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002482 | | | 3.58 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4566 ave 4566 max 4566 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: 89836 ave 89836 max 89836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89836 Ave neighs/atom = 179.672 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.701 | 4.701 | 4.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2004.1024 0 -2004.1024 12102.216 Loop time of 1.19209e-06 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495 ave 4495 max 4495 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: 88424 ave 88424 max 88424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88424 Ave neighs/atom = 176.848 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) = 4.701 | 4.701 | 4.701 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 -2004.1024 -2004.1024 10.765369 77.459105 6.9036208 12102.216 12102.216 -309.4886 36938.182 -322.04518 2.2632487 1823.7758 Loop time of 9.53674e-07 on 1 procs for 0 steps with 500 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495 ave 4495 max 4495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44212 ave 44212 max 44212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88424 ave 88424 max 88424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88424 Ave neighs/atom = 176.848 Neighbor list builds = 0 Dangerous builds = 0 500 -2004.10238433302 eV 2.26324866292372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01