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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -57.2397 0) to (20.236 57.2397 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51892 4.33607 4.98177 Created 530 atoms create_atoms CPU = 0.00084877 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51892 4.33607 4.98177 Created 530 atoms create_atoms CPU = 0.000643015 secs 530 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 20 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.137 | 7.137 | 7.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4375.8663 0 -4375.8663 20330.59 52 0 -4441.0208 0 -4441.0208 -1165.4116 Loop time of 3.69952 on 1 procs for 52 steps with 1052 atoms 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4375.86632026 -4441.01655453 -4441.0208114 Force two-norm initial, final = 70.6374 0.308105 Force max component initial, final = 18.49 0.0343122 Final line search alpha, max atom move = 0.970365 0.0332953 Iterations, force evaluations = 52 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.671 | 3.671 | 3.671 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004059 | | | 0.11 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14062 ave 14062 max 14062 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: 655568 ave 655568 max 655568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 655568 Ave neighs/atom = 623.163 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.137 | 7.137 | 7.137 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4441.0208 0 -4441.0208 -1165.4116 11540.812 54 0 -4441.0346 0 -4441.0346 -2205.8528 11547.306 Loop time of 0.107564 on 1 procs for 2 steps with 1052 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 = -4441.0208114 -4441.03445109 -4441.03456678 Force two-norm initial, final = 25.9251 0.31537 Force max component initial, final = 24.6376 0.0343951 Final line search alpha, max atom move = 0.000411097 1.41397e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.106 | 0.106 | 0.106 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001091 | | | 1.01 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 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: 656204 ave 656204 max 656204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656204 Ave neighs/atom = 623.768 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.274 | 7.274 | 7.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4441.0346 0 -4441.0346 -2205.8528 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 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: 656084 ave 656084 max 656084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656084 Ave neighs/atom = 623.654 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) = 7.274 | 7.274 | 7.274 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 -4441.0346 -4441.0346 20.25587 114.47938 4.9796926 -2205.8528 -2205.8528 4.1410179 -6624.8499 3.1504165 2.3073864 231.45387 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1052 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328042 ave 328042 max 328042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656084 ave 656084 max 656084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656084 Ave neighs/atom = 623.654 Neighbor list builds = 0 Dangerous builds = 0 1052 -4441.03456678094 eV 2.30738639357493 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04