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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -53.4733 0) to (43.6578 53.4733 8.85037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38247 5.12723 5.90025 Created 1757 atoms create_atoms CPU = 0.00177097 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38247 5.12723 5.90025 Created 1757 atoms create_atoms CPU = 0.001544 secs 1757 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 21 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 3472 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 14.21 | 14.21 | 14.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11957.976 0 -11957.976 3328.4986 51 0 -12057.091 0 -12057.091 -6862.6014 Loop time of 3.27487 on 1 procs for 51 steps with 3472 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 = -11957.9764768 -12057.0804635 -12057.0910381 Force two-norm initial, final = 61.8601 0.428762 Force max component initial, final = 8.62351 0.0648462 Final line search alpha, max atom move = 1 0.0648462 Iterations, force evaluations = 51 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2178 | 3.2178 | 3.2178 | 0.0 | 98.26 Neigh | 0.033817 | 0.033817 | 0.033817 | 0.0 | 1.03 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009359 | | | 0.29 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17387 ave 17387 max 17387 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: 1.32056e+06 ave 1.32056e+06 max 1.32056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320556 Ave neighs/atom = 380.344 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -12057.091 0 -12057.091 -6862.6014 41322.896 54 0 -12057.337 0 -12057.337 -2160.802 41171.131 Loop time of 0.210554 on 1 procs for 3 steps with 3472 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 = -12057.0910381 -12057.3344933 -12057.33697 Force two-norm initial, final = 197.801 1.86936 Force max component initial, final = 145.037 1.80851 Final line search alpha, max atom move = 0.00010321 0.000186657 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20744 | 0.20744 | 0.20744 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00233 | | | 1.11 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17479 ave 17479 max 17479 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: 1.32276e+06 ave 1.32276e+06 max 1.32276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322762 Ave neighs/atom = 380.98 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 13.72 | 13.72 | 13.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12057.337 0 -12057.337 -2160.802 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17515 ave 17515 max 17515 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: 1.3237e+06 ave 1.3237e+06 max 1.3237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1323698 Ave neighs/atom = 381.249 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) = 13.72 | 13.72 | 13.72 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 -12057.337 -12057.337 43.560585 106.94665 8.837551 -2160.802 -2160.802 3.1889763 -6555.8714 70.276457 2.260385 1509.7958 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17515 ave 17515 max 17515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 661849 ave 661849 max 661849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3237e+06 ave 1.3237e+06 max 1.3237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1323698 Ave neighs/atom = 381.249 Neighbor list builds = 0 Dangerous builds = 0 3472 -12057.3369700326 eV 2.26038504793227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04