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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -45.7296 0) to (11.4315 45.7296 3.61496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5726 4.5726 3.61496 Created 162 atoms create_atoms CPU = 0.000188112 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5726 4.5726 3.61496 Created 162 atoms create_atoms CPU = 6.79493e-05 secs 162 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 3 24 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 3 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1110.5271 0 -1110.5271 -1557.8241 40 0 -1114.5767 0 -1114.5767 -7672.6145 Loop time of 0.107212 on 1 procs for 40 steps with 316 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1110.52709945 -1114.57589058 -1114.57666658 Force two-norm initial, final = 10.5473 0.0791193 Force max component initial, final = 2.95046 0.0104571 Final line search alpha, max atom move = 1 0.0104571 Iterations, force evaluations = 40 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10431 | 0.10431 | 0.10431 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002075 | 0.002075 | 0.002075 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008321 | | | 0.78 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 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: 54600 ave 54600 max 54600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54600 Ave neighs/atom = 172.785 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1114.5767 0 -1114.5767 -7672.6145 3779.501 44 0 -1114.6337 0 -1114.6337 54.032111 3758.4804 Loop time of 0.0104139 on 1 procs for 4 steps with 316 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1114.57666658 -1114.63347144 -1114.63365057 Force two-norm initial, final = 28.1314 0.120769 Force max component initial, final = 19.9802 0.0295815 Final line search alpha, max atom move = 0.00201533 5.96166e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097349 | 0.0097349 | 0.0097349 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004964 | | | 4.77 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 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: 54604 ave 54604 max 54604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54604 Ave neighs/atom = 172.797 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 3 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1114.6337 0 -1114.6337 54.032111 Loop time of 1.19209e-06 on 1 procs for 0 steps with 316 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 | | 1.192e-06 | | |100.00 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 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: 54664 ave 54664 max 54664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54664 Ave neighs/atom = 172.987 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) = 4.612 | 4.612 | 4.612 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 -1114.6337 -1114.6337 11.404481 91.459264 3.6033716 54.032111 54.032111 -3.5240322 161.1239 4.4964672 2.335651 175.05495 Loop time of 2.14577e-06 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27332 ave 27332 max 27332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54664 ave 54664 max 54664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54664 Ave neighs/atom = 172.987 Neighbor list builds = 0 Dangerous builds = 0 316 -1114.63365056943 eV 2.33565103081401 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00