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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -34.0053 0) to (11.3341 34.0053 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.35925 4.35925 3.1435 Created 79 atoms create_atoms CPU = 0.000296831 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.35925 4.35925 3.1435 Created 79 atoms create_atoms CPU = 8.89301e-05 secs 79 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 14 1 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -998.62854 0 -998.62854 26193.624 66 0 -1022.7953 0 -1022.7953 -18398.626 Loop time of 0.146904 on 1 procs for 66 steps with 154 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -998.628538382 -1022.79431103 -1022.79532816 Force two-norm initial, final = 59.8902 0.188547 Force max component initial, final = 33.4552 0.068173 Final line search alpha, max atom move = 0.629398 0.042908 Iterations, force evaluations = 66 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14292 | 0.14292 | 0.14292 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009267 | | | 0.63 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3955 ave 3955 max 3955 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: 42562 ave 42562 max 42562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42562 Ave neighs/atom = 276.377 Neighbor list builds = 0 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1022.7953 0 -1022.7953 -18398.626 2423.1219 134 0 -1025.1846 0 -1025.1846 36016.486 2373.6279 Loop time of 0.097414 on 1 procs for 68 steps with 154 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 = -1022.79532816 -1025.18364958 -1025.1845958 Force two-norm initial, final = 94.142 2.66512 Force max component initial, final = 93.5697 2.1628 Final line search alpha, max atom move = 0.000376997 0.000815369 Iterations, force evaluations = 68 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090647 | 0.090647 | 0.090647 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004866 | | | 5.00 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3948 ave 3948 max 3948 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: 41994 ave 41994 max 41994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41994 Ave neighs/atom = 272.688 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1025.1846 0 -1025.1846 36016.486 Loop time of 2.14577e-06 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3885 ave 3885 max 3885 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: 41996 ave 41996 max 41996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41996 Ave neighs/atom = 272.701 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) = 4.569 | 4.569 | 4.569 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 -1025.1846 -1025.1846 11.570882 68.010596 3.0162656 36016.486 36016.486 1490.3742 106167.57 391.51838 2.549846 183.2565 Loop time of 1.90735e-06 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3885 ave 3885 max 3885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20998 ave 20998 max 20998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41996 ave 41996 max 41996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41996 Ave neighs/atom = 272.701 Neighbor list builds = 0 Dangerous builds = 0 154 -1025.18459580326 eV 2.54984596689151 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00