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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -34.2461 0) to (17.1216 34.2461 2.81478) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.23923 3.23923 2.81478 Created 149 atoms create_atoms CPU = 9.799e-05 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.23923 3.23923 2.81478 Created 149 atoms create_atoms CPU = 4.00543e-05 secs 149 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 19 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 296 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1136.0921 0 -1136.0921 103580.39 48 0 -1214.2142 0 -1214.2142 5027.1686 Loop time of 0.117803 on 1 procs for 48 steps with 296 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1136.09210147 -1214.21304977 -1214.21415823 Force two-norm initial, final = 142.736 0.129563 Force max component initial, final = 43.6765 0.0348929 Final line search alpha, max atom move = 1 0.0348929 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11355 | 0.11355 | 0.11355 | 0.0 | 96.39 Neigh | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.82 Comm | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009959 | | | 0.85 Nlocal: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 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: 49200 ave 49200 max 49200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49200 Ave neighs/atom = 166.216 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1214.2142 0 -1214.2142 5027.1686 3300.8835 51 0 -1214.2292 0 -1214.2292 585.60204 3308.7388 Loop time of 0.00671411 on 1 procs for 3 steps with 296 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1214.21415823 -1214.22823271 -1214.22915083 Force two-norm initial, final = 14.9361 0.187577 Force max component initial, final = 12.76 0.0432555 Final line search alpha, max atom move = 0.000506137 2.18932e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0062797 | 0.0062797 | 0.0062797 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003197 | | | 4.76 Nlocal: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 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: 49216 ave 49216 max 49216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49216 Ave neighs/atom = 166.27 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1214.2292 0 -1214.2292 585.60204 Loop time of 9.53674e-07 on 1 procs for 0 steps with 296 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: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 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: 49202 ave 49202 max 49202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49202 Ave neighs/atom = 166.223 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) = 4.578 | 4.578 | 4.578 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 -1214.2292 -1214.2292 17.160876 68.492152 2.8150248 585.60204 585.60204 -9.611318 1761.5913 4.8261003 2.2532015 174.98818 Loop time of 1.90735e-06 on 1 procs for 0 steps with 296 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 | | 1.907e-06 | | |100.00 Nlocal: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24601 ave 24601 max 24601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49202 ave 49202 max 49202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49202 Ave neighs/atom = 166.223 Neighbor list builds = 0 Dangerous builds = 0 296 -1214.2291508292 eV 2.25320146824513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00