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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -56.7042 0) to (34.7223 56.7042 7.01497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01551 4.05009 4.67665 Created 1182 atoms create_atoms CPU = 0.00171804 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01551 4.05009 4.67665 Created 1182 atoms create_atoms CPU = 0.00117707 secs 1182 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 19 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2338 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9515.1438 0 -9515.1438 16565.567 98 0 -9718.2692 0 -9718.2692 -3856.0351 Loop time of 8.16372 on 1 procs for 98 steps with 2338 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9515.14381579 -9718.26034435 -9718.26920381 Force two-norm initial, final = 182.818 0.413615 Force max component initial, final = 42.2619 0.0612294 Final line search alpha, max atom move = 1 0.0612294 Iterations, force evaluations = 98 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9836 | 7.9836 | 7.9836 | 0.0 | 97.79 Neigh | 0.13824 | 0.13824 | 0.13824 | 0.0 | 1.69 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01406 | | | 0.17 Nlocal: 2338 ave 2338 max 2338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18416 ave 18416 max 18416 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: 1.41225e+06 ave 1.41225e+06 max 1.41225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1412248 Ave neighs/atom = 604.041 Neighbor list builds = 3 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.4 | 14.4 | 14.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -9718.2692 0 -9718.2692 -3856.0351 27623.543 101 0 -9718.4938 0 -9718.4938 2351.5108 27522.413 Loop time of 0.30788 on 1 procs for 3 steps with 2338 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9718.26920381 -9718.49304514 -9718.49377353 Force two-norm initial, final = 173.447 0.462284 Force max component initial, final = 127.77 0.0566396 Final line search alpha, max atom move = 0.000180283 1.02111e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30436 | 0.30436 | 0.30436 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002574 | | | 0.84 Nlocal: 2338 ave 2338 max 2338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18439 ave 18439 max 18439 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: 1.41224e+06 ave 1.41224e+06 max 1.41224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1412240 Ave neighs/atom = 604.038 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9718.4938 0 -9718.4938 2351.5108 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2338 atoms 314.6% 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: 2338 ave 2338 max 2338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18510 ave 18510 max 18510 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: 1.41342e+06 ave 1.41342e+06 max 1.41342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1413420 Ave neighs/atom = 604.542 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) = 13.91 | 13.91 | 13.91 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 -9718.4938 -9718.4938 34.654571 113.40834 7.0029492 2351.5108 2351.5108 -0.20520737 7058.029 -3.2915406 2.2855284 1735.4347 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2338 atoms 104.9% 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: 2338 ave 2338 max 2338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18510 ave 18510 max 18510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 706710 ave 706710 max 706710 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.41342e+06 ave 1.41342e+06 max 1.41342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1413420 Ave neighs/atom = 604.542 Neighbor list builds = 0 Dangerous builds = 0 2338 -9718.49377352679 eV 2.28552838306751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09