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 -34.7057 0) to (12.2693 34.7057 3.9807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52028 3.65294 3.9807 Created 154 atoms create_atoms CPU = 0.00013423 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52028 3.65294 3.9807 Created 154 atoms create_atoms CPU = 6.81877e-05 secs 154 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 = 4 19 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 304 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 = 4 19 2 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) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1148.6054 0 -1148.6054 106682.41 113 0 -1246.0778 0 -1246.0778 6542.944 Loop time of 0.316557 on 1 procs for 113 steps with 304 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1148.60538858 -1246.07658225 -1246.07775056 Force two-norm initial, final = 187.397 0.183726 Force max component initial, final = 57.0518 0.0478348 Final line search alpha, max atom move = 1 0.0478348 Iterations, force evaluations = 113 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30785 | 0.30785 | 0.30785 | 0.0 | 97.25 Neigh | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.40 Comm | 0.004998 | 0.004998 | 0.004998 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002431 | | | 0.77 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 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: 50216 ave 50216 max 50216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50216 Ave neighs/atom = 165.184 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -1246.0778 0 -1246.0778 6542.944 3390.0929 118 0 -1246.1382 0 -1246.1382 -2140.4555 3404.9118 Loop time of 0.011302 on 1 procs for 5 steps with 304 atoms 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1246.07775056 -1246.1380494 -1246.13818413 Force two-norm initial, final = 32.5173 0.371042 Force max component initial, final = 30.4655 0.0993833 Final line search alpha, max atom move = 0.000769573 7.64827e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010623 | 0.010623 | 0.010623 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005145 | | | 4.55 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 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: 50600 ave 50600 max 50600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50600 Ave neighs/atom = 166.447 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 = 4 19 2 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) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1246.1382 0 -1246.1382 -2140.4555 Loop time of 9.53674e-07 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 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: 50588 ave 50588 max 50588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50588 Ave neighs/atom = 166.408 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) = 4.585 | 4.585 | 4.585 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 -1246.1382 -1246.1382 12.31503 69.411475 3.9832642 -2140.4555 -2140.4555 -6.0769895 -6462.0845 46.794828 2.30118 137.9503 Loop time of 9.53674e-07 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25294 ave 25294 max 25294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50588 ave 50588 max 50588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50588 Ave neighs/atom = 166.408 Neighbor list builds = 0 Dangerous builds = 0 304 -1246.13818412997 eV 2.30117996104638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00