LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -40.5708 0) to (8.11344 40.5708 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86807 4.86807 3.62844 Created 102 atoms create_atoms CPU = 0.000184059 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86807 4.86807 3.62844 Created 102 atoms create_atoms CPU = 5.79357e-05 secs 102 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 22 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 200 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -821.05441 0 -821.05441 32882.486 17 0 -835.70764 0 -835.70764 5668.9775 Loop time of 0.0215418 on 1 procs for 17 steps with 200 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -821.054410122 -835.707106492 -835.707639091 Force two-norm initial, final = 47.2146 0.0821096 Force max component initial, final = 16.6202 0.0200041 Final line search alpha, max atom move = 1 0.0200041 Iterations, force evaluations = 17 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020736 | 0.020736 | 0.020736 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002337 | | | 1.08 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 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: 28304 ave 28304 max 28304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28304 Ave neighs/atom = 141.52 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -835.70764 0 -835.70764 5668.9775 2388.7432 30 0 -835.802 0 -835.802 -2675.5664 2406.829 Loop time of 0.010895 on 1 procs for 13 steps with 200 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -835.707639091 -835.801173624 -835.802003397 Force two-norm initial, final = 17.4528 0.366845 Force max component initial, final = 16.4011 0.111594 Final line search alpha, max atom move = 0.00131653 0.000146917 Iterations, force evaluations = 13 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098665 | 0.0098665 | 0.0098665 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000761 | | | 6.99 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 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: 28160 ave 28160 max 28160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28160 Ave neighs/atom = 140.8 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -835.802 0 -835.802 -2675.5664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 200 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 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: 28200 ave 28200 max 28200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28200 Ave neighs/atom = 141 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) = 4.575 | 4.575 | 4.575 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 -835.802 -835.802 8.069963 81.14169 3.6756119 -2675.5664 -2675.5664 -15.845836 -8030.4643 19.611034 2.3409848 108.4445 Loop time of 2.14577e-06 on 1 procs for 0 steps with 200 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28200 ave 28200 max 28200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28200 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 200 -835.802003396936 eV 2.34098483735137 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00