LAMMPS (19 Mar 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 = 3.52 3.52 3.52 Created orthogonal box = (0 -49.7838 0) to (24.8902 49.7838 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98243 3.98243 3.52 Created 401 atoms create_atoms CPU = 0.000313997 secs 401 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98243 3.98243 3.52 Created 401 atoms create_atoms CPU = 0.0002141 secs 401 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 8 30 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 795 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 8 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 4.94 | 4.94 | 4.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3507.4505 0 -3507.4505 7747.0505 18 0 -3526.0156 0 -3526.0156 -603.71409 Loop time of 0.0714171 on 1 procs for 18 steps with 795 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 = -3507.450473 -3526.01213691 -3526.01555953 Force two-norm initial, final = 25.4167 0.203696 Force max component initial, final = 7.62054 0.0327308 Final line search alpha, max atom move = 0.76938 0.0251824 Iterations, force evaluations = 18 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069808 | 0.069808 | 0.069808 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000612 | | | 0.86 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508 ave 5508 max 5508 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: 105238 ave 105238 max 105238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105238 Ave neighs/atom = 132.375 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.94 | 4.94 | 4.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -3526.0156 0 -3526.0156 -603.71409 8723.4583 19 0 -3526.016 0 -3526.016 -129.94375 8721.1311 Loop time of 0.00640702 on 1 procs for 1 steps with 795 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 = -3526.01555953 -3526.01555953 -3526.01596605 Force two-norm initial, final = 3.77621 1.46216 Force max component initial, final = 3.61338 1.38807 Final line search alpha, max atom move = 0.000276749 0.000384148 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0060318 | 0.0060318 | 0.0060318 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002902 | | | 4.53 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508 ave 5508 max 5508 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: 105326 ave 105326 max 105326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105326 Ave neighs/atom = 132.486 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 8 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3526.016 0 -3526.016 -129.94375 Loop time of 1.19209e-06 on 1 procs for 0 steps with 795 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508 ave 5508 max 5508 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: 105328 ave 105328 max 105328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105328 Ave neighs/atom = 132.488 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) = 5.078 | 5.078 | 5.078 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 -3526.016 -3526.016 24.888633 99.567674 3.5192767 -129.94375 -129.94375 254.99005 -569.14204 -75.67925 2.1976072 209.99523 Loop time of 2.14577e-06 on 1 procs for 0 steps with 795 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: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508 ave 5508 max 5508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52664 ave 52664 max 52664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105328 ave 105328 max 105328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105328 Ave neighs/atom = 132.488 Neighbor list builds = 0 Dangerous builds = 0 795 -3526.01596605338 eV 2.19760722922797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00