LAMMPS (24 Dec 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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -40.782096 0.0000000) to (17.657605 40.782096 6.2429061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8858683 5.0973115 6.2429061 Created 396 atoms create_atoms CPU = 0.000 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8858683 5.0973115 6.2429061 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 ghost atom cutoff = 6 binsize = 3, bins = 6 28 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 763 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.560 | 4.560 | 4.560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3160.9119 0 -3160.9119 21718.514 375 0 -3233.8566 0 -3233.8566 -11421.043 Loop time of 9.9215 on 1 procs for 375 steps with 763 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3160.91194063415 -3233.85341490794 -3233.85663273142 Force two-norm initial, final = 56.778831 0.18056171 Force max component initial, final = 10.374680 0.052337254 Final line search alpha, max atom move = 0.99819045 0.052242547 Iterations, force evaluations = 375 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8784 | 9.8784 | 9.8784 | 0.0 | 99.57 Neigh | 0.01458 | 0.01458 | 0.01458 | 0.0 | 0.15 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01282 | | | 0.13 Nlocal: 763.000 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51806.0 ave 51806 max 51806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51806 Ave neighs/atom = 67.897772 Neighbor list builds = 7 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.560 | 4.560 | 4.560 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375 0 -3233.8566 0 -3233.8566 -11421.043 8991.2099 387 0 -3234.702 0 -3234.702 -3450.8672 8944.7367 Loop time of 0.178848 on 1 procs for 12 steps with 763 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 = -3233.85663273143 -3234.70029970602 -3234.70203695695 Force two-norm initial, final = 132.60430 0.81940200 Force max component initial, final = 128.67430 0.22942830 Final line search alpha, max atom move = 0.00024833449 5.6974959e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17752 | 0.17752 | 0.17752 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002538 | 0.0002538 | 0.0002538 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001072 | | | 0.60 Nlocal: 763.000 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3510.00 ave 3510 max 3510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51512.0 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51512 Ave neighs/atom = 67.512451 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 ghost atom cutoff = 6 binsize = 3, bins = 6 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.696 | 4.696 | 4.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3234.702 0 -3234.702 -3450.8672 Loop time of 2.2e-06 on 1 procs for 0 steps with 763 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 763.000 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3507.00 ave 3507 max 3507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51726.0 ave 51726 max 51726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51726 Ave neighs/atom = 67.792923 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) = 4.696 | 4.696 | 4.696 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 -3234.702 -3234.702 17.455896 81.564192 6.2824042 -3450.8672 -3450.8672 -15.937601 -10295.309 -41.355079 2.2611848 1651.7459 Loop time of 2.2e-06 on 1 procs for 0 steps with 763 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 763.000 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3507.00 ave 3507 max 3507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25863.0 ave 25863 max 25863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51726.0 ave 51726 max 51726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51726 Ave neighs/atom = 67.792923 Neighbor list builds = 0 Dangerous builds = 0 763 -3234.70203695695 eV 2.26118480036584 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10