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 = 3.615 3.615 3.615 Created orthogonal box = (0 -54.5889 0) to (38.5976 54.5889 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09437 5.267 5.11238 Created 916 atoms create_atoms CPU = 0.000422001 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09437 5.267 5.11238 Created 916 atoms create_atoms CPU = 0.000302792 secs 916 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 13 34 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 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 13 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 5.17 | 5.17 | 5.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6322.5436 0 -6322.5436 -1048.5378 45 0 -6341.1631 0 -6341.1631 -6084.9567 Loop time of 0.244248 on 1 procs for 45 steps with 1808 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6322.54361366 -6341.15688236 -6341.16311243 Force two-norm initial, final = 13.3008 0.193008 Force max component initial, final = 2.30585 0.0166594 Final line search alpha, max atom move = 1 0.0166594 Iterations, force evaluations = 45 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23682 | 0.23682 | 0.23682 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041747 | 0.0041747 | 0.0041747 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003252 | | | 1.33 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8202 ave 8202 max 8202 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: 154896 ave 154896 max 154896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154896 Ave neighs/atom = 85.6726 Neighbor list builds = 0 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.17 | 5.17 | 5.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -6341.1631 0 -6341.1631 -6084.9567 21543.624 49 0 -6341.3055 0 -6341.3055 -1293.89 21473.312 Loop time of 0.0268729 on 1 procs for 4 steps with 1808 atoms 111.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6341.16311243 -6341.30485333 -6341.30546798 Force two-norm initial, final = 105.485 0.358601 Force max component initial, final = 92.811 0.231351 Final line search alpha, max atom move = 0.000142531 3.29746e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025224 | 0.025224 | 0.025224 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001278 | | | 4.76 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303 ave 8303 max 8303 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: 155232 ave 155232 max 155232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155232 Ave neighs/atom = 85.8584 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 13 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 5.308 | 5.308 | 5.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6341.3055 0 -6341.3055 -1293.89 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303 ave 8303 max 8303 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: 155232 ave 155232 max 155232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155232 Ave neighs/atom = 85.8584 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) = 5.308 | 5.308 | 5.308 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 -6341.3055 -6341.3055 38.575453 109.17786 5.0986293 -1293.89 -1293.89 -11.073416 -3853.3814 -17.215215 2.305094 584.75718 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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 | | 1.907e-06 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303 ave 8303 max 8303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77616 ave 77616 max 77616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155232 ave 155232 max 155232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155232 Ave neighs/atom = 85.8584 Neighbor list builds = 0 Dangerous builds = 0 1808 -6341.30546797578 eV 2.30509395045335 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00