LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -54.9053 0) to (54.9011 54.9053 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52126 4.52126 4.21072 Created 682 atoms create_atoms CPU = 0.000275135 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52126 4.52126 4.21072 Created 682 atoms create_atoms CPU = 0.000180006 secs 682 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 25 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1340 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.476 | 5.476 | 5.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4979.4993 0 -4979.4993 -641.99307 286 0 -4989.0295 0 -4989.0295 -3630.5722 Loop time of 2.95643 on 1 procs for 286 steps with 1340 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4979.49934039 -4989.02953543 -4989.02953543 Force two-norm initial, final = 12.6245 1.44507e-05 Force max component initial, final = 3.37339 2.32617e-06 Final line search alpha, max atom move = 1 2.32617e-06 Iterations, force evaluations = 286 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9046 | 2.9046 | 2.9046 | 0.0 | 98.25 Neigh | 0.005723 | 0.005723 | 0.005723 | 0.0 | 0.19 Comm | 0.029021 | 0.029021 | 0.029021 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01713 | | | 0.58 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9052 ave 9052 max 9052 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: 226668 ave 226668 max 226668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226668 Ave neighs/atom = 169.155 Neighbor list builds = 1 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 : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.477 | 5.477 | 5.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286 0 -4989.0295 0 -4989.0295 -3630.5722 25385.216 1286 0 -4989.207 0 -4989.207 -869.36574 25202.581 Loop time of 10.1692 on 1 procs for 1000 steps with 1340 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4989.02953543 -4989.2069766 -4989.20697664 Force two-norm initial, final = 68.7276 0.0127536 Force max component initial, final = 49.7652 0.00556208 Final line search alpha, max atom move = 0.10309 0.000573397 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7552 | 9.7552 | 9.7552 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093771 | 0.093771 | 0.093771 | 0.0 | 0.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3202 | | | 3.15 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9200 ave 9200 max 9200 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: 225120 ave 225120 max 225120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225120 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.617 | 5.617 | 5.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4989.207 0 -4989.207 -869.36574 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 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: 226916 ave 226916 max 226916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226916 Ave neighs/atom = 169.34 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 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 -4989.207 -4989.207 54.71726 109.81053 4.1944662 -869.36574 -869.36574 -0.34139237 -2607.4036 -0.35222733 2.7357881 876.32062 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113458 ave 113458 max 113458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226916 ave 226916 max 226916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226916 Ave neighs/atom = 169.34 Neighbor list builds = 0 Dangerous builds = 0 1340 -4860.50107543887 eV 2.73578809323972 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13