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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -35.2228 0) to (17.254 35.2228 7.71623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60107 4.22635 5.14415 Created 306 atoms create_atoms CPU = 0.000226021 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60107 4.22635 5.14415 Created 306 atoms create_atoms CPU = 0.000102043 secs 306 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 18 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 588 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3947.0288 0 -3947.0288 -3558.4327 49 0 -3975.0105 0 -3975.0105 -22549.847 Loop time of 0.165442 on 1 procs for 49 steps with 588 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3947.02883654 -3975.0068769 -3975.01047784 Force two-norm initial, final = 24.3073 0.190147 Force max component initial, final = 5.38318 0.0153974 Final line search alpha, max atom move = 1 0.0153974 Iterations, force evaluations = 49 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15953 | 0.15953 | 0.15953 | 0.0 | 96.43 Neigh | 0.0025241 | 0.0025241 | 0.0025241 | 0.0 | 1.53 Comm | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001459 | | | 0.88 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626 ave 3626 max 3626 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: 79884 ave 79884 max 79884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79884 Ave neighs/atom = 135.857 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -3975.0105 0 -3975.0105 -22549.847 9378.8362 54 0 -3975.4651 0 -3975.4651 -4357.1204 9310.9964 Loop time of 0.0134521 on 1 procs for 5 steps with 588 atoms 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3975.01047784 -3975.46338131 -3975.465059 Force two-norm initial, final = 175.611 3.71305 Force max component initial, final = 138.118 3.69644 Final line search alpha, max atom move = 0.000107773 0.000398376 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01281 | 0.01281 | 0.01281 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004902 | | | 3.64 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3591 ave 3591 max 3591 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: 79728 ave 79728 max 79728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79728 Ave neighs/atom = 135.592 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3975.4651 0 -3975.4651 -4357.1204 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3591 ave 3591 max 3591 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: 79728 ave 79728 max 79728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79728 Ave neighs/atom = 135.592 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) = 4.683 | 4.683 | 4.683 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 -3975.4651 -3975.4651 17.178784 70.445533 7.6939662 -4357.1204 -4357.1204 -16.096181 -13689.49 634.22473 2.6460682 517.68848 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3591 ave 3591 max 3591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39864 ave 39864 max 39864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79728 ave 79728 max 79728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79728 Ave neighs/atom = 135.592 Neighbor list builds = 0 Dangerous builds = 0 588 -3975.46505899821 eV 2.64606823895701 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00