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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -41.1389 0) to (20.5677 41.1389 3.52733) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83946 4.83946 3.52733 Created 274 atoms create_atoms CPU = 0.000529051 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83946 4.83946 3.52733 Created 274 atoms create_atoms CPU = 0.000314951 secs 274 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 5 17 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 5.34 | 5.34 | 5.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2224.4579 0 -2224.4579 9457.2124 19 0 -2247.7038 0 -2247.7038 -4417.9195 Loop time of 0.284891 on 1 procs for 19 steps with 540 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.45794599 -2247.70166579 -2247.70375495 Force two-norm initial, final = 43.5897 0.17343 Force max component initial, final = 11.5761 0.0191026 Final line search alpha, max atom move = 1 0.0191026 Iterations, force evaluations = 19 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28148 | 0.28148 | 0.28148 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024726 | 0.0024726 | 0.0024726 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000936 | | | 0.33 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 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: 204520 ave 204520 max 204520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204520 Ave neighs/atom = 378.741 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.34 | 5.34 | 5.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -2247.7038 0 -2247.7038 -4417.9195 5969.1735 24 0 -2247.7471 0 -2247.7471 -3154.2973 5964.9834 Loop time of 0.0678821 on 1 procs for 5 steps with 540 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2247.70375495 -2247.74654753 -2247.74705648 Force two-norm initial, final = 24.4575 0.282683 Force max component initial, final = 24.3297 0.0412572 Final line search alpha, max atom move = 0.000228877 9.44283e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065687 | 0.065687 | 0.065687 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001612 | | | 2.37 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 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: 205112 ave 205112 max 205112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205112 Ave neighs/atom = 379.837 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2247.7471 0 -2247.7471 -3154.2973 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 atoms 157.3% 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 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: 205136 ave 205136 max 205136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205136 Ave neighs/atom = 379.881 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) = 5.478 | 5.478 | 5.478 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 -2247.7471 -2247.7471 20.500502 82.277807 3.5364053 -3154.2973 -3154.2973 -3.926626 -9451.0234 -7.9419852 2.2336798 238.47786 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 atoms 157.3% 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102568 ave 102568 max 102568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205136 ave 205136 max 205136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205136 Ave neighs/atom = 379.881 Neighbor list builds = 0 Dangerous builds = 0 540 -2247.74705647712 eV 2.23367977618026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00