LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -45.988 0) to (22.9924 45.988 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.90437 3.90437 3.15825 Created 213 atoms create_atoms CPU = 0.000496864 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.90437 3.90437 3.15825 Created 213 atoms create_atoms CPU = 0.00022006 secs 213 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 424 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2443.1237 0 -2443.1237 128610.39 68 0 -2685.0819 0 -2685.0819 16342.587 Loop time of 0.280759 on 1 procs for 68 steps with 424 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2443.12374638 -2685.0797418 -2685.08187011 Force two-norm initial, final = 228.97 0.245411 Force max component initial, final = 66.5202 0.0318628 Final line search alpha, max atom move = 1 0.0318628 Iterations, force evaluations = 68 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26931 | 0.26931 | 0.26931 | 0.0 | 95.92 Neigh | 0.0033572 | 0.0033572 | 0.0033572 | 0.0 | 1.20 Comm | 0.005609 | 0.005609 | 0.005609 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002478 | | | 0.88 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5235 ave 5235 max 5235 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: 70502 ave 70502 max 70502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70502 Ave neighs/atom = 166.278 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -2685.0819 0 -2685.0819 16342.587 6678.9163 104 0 -2688.7527 0 -2688.7527 19225.295 6670.5685 Loop time of 0.104185 on 1 procs for 36 steps with 424 atoms 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2685.08187011 -2688.75136633 -2688.75274922 Force two-norm initial, final = 149.257 6.22822 Force max component initial, final = 131.418 3.95666 Final line search alpha, max atom move = 0.000286793 0.00113474 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09716 | 0.09716 | 0.09716 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001653 | 0.001653 | 0.001653 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005372 | | | 5.16 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 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: 70280 ave 70280 max 70280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70280 Ave neighs/atom = 165.755 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.619 | 4.619 | 4.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2688.7527 0 -2688.7527 19225.295 Loop time of 2.14577e-06 on 1 procs for 0 steps with 424 atoms 139.8% 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 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: 68872 ave 68872 max 68872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68872 Ave neighs/atom = 162.434 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) = 4.619 | 4.619 | 4.619 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 -2688.7527 -2688.7527 23.760447 91.976001 3.0523457 19225.295 19225.295 982.07729 55940.376 753.43184 2.6260094 523.01784 Loop time of 1.90735e-06 on 1 procs for 0 steps with 424 atoms 209.7% 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34436 ave 34436 max 34436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68872 ave 68872 max 68872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68872 Ave neighs/atom = 162.434 Neighbor list builds = 0 Dangerous builds = 0 424 -2688.75274922202 eV 2.62600939598344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00