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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -70.012390 0.0000000) to (28.580789 70.012390 9.9006756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8593893 6.0673902 6.6004504 Created 1205 atoms create_atoms CPU = 0.001 seconds 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8593893 6.0673902 6.6004504 Created 1205 atoms create_atoms CPU = 0.001 seconds 1205 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 = 10 47 4 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 42 atoms, new total = 2368 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 = 10 47 4 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7949.0249 0 -7949.0249 -2406.6037 32 0 -7961.2314 0 -7961.2314 -6368.017 Loop time of 1.19223 on 1 procs for 32 steps with 2368 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7949.02491756396 -7961.22490595674 -7961.23141026571 Force two-norm initial, final = 6.9571927 0.64518948 Force max component initial, final = 1.6044059 0.16316462 Final line search alpha, max atom move = 0.068217303 0.011130650 Iterations, force evaluations = 32 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1803 | 1.1803 | 1.1803 | 0.0 | 99.00 Neigh | 0.0055456 | 0.0055456 | 0.0055456 | 0.0 | 0.47 Comm | 0.0028883 | 0.0028883 | 0.0028883 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003487 | | | 0.29 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5793.00 ave 5793 max 5793 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: 127120.0 ave 127120 max 127120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127120 Ave neighs/atom = 53.682432 Neighbor list builds = 1 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -7961.2314 0 -7961.2314 -6368.017 39622.688 36 0 -7961.6002 0 -7961.6002 -1299.7614 39410.759 Loop time of 0.0915648 on 1 procs for 4 steps with 2368 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7961.23141026568 -7961.59738537363 -7961.60022047225 Force two-norm initial, final = 197.70675 7.3306080 Force max component initial, final = 157.51106 6.3551859 Final line search alpha, max atom move = 9.9097746e-05 0.00062978460 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090471 | 0.090471 | 0.090471 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002245 | 0.0002245 | 0.0002245 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008689 | | | 0.95 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5795.00 ave 5795 max 5795 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: 127194.0 ave 127194 max 127194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127194 Ave neighs/atom = 53.713682 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 = 10 47 4 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) = 5.246 | 5.246 | 5.246 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7961.6002 0 -7961.6002 -1299.7614 Loop time of 1.90001e-06 on 1 procs for 0 steps with 2368 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861.00 ave 5861 max 5861 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: 127200.0 ave 127200 max 127200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127200 Ave neighs/atom = 53.716216 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) = 5.246 | 5.246 | 5.246 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 -7961.6002 -7961.6002 28.527097 140.02478 9.8662547 -1299.7614 -1299.7614 257.87378 -4277.6528 120.49481 2.6341705 1000.627 Loop time of 2.4999e-06 on 1 procs for 0 steps with 2368 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861.00 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63600.0 ave 63600 max 63600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127200.0 ave 127200 max 127200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127200 Ave neighs/atom = 53.716216 Neighbor list builds = 0 Dangerous builds = 0 2368 -7961.60022047225 eV 2.63417045219263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01