LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -75.3384 0) to (75.3343 75.3384 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66096 5.66096 4.05 Created 1386 atoms create_atoms CPU = 0.000511169 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66096 5.66096 4.05 Created 1386 atoms create_atoms CPU = 0.000369072 secs 1386 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 22 44 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 34 atoms, new total = 2738 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 22 44 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 16.59 | 16.59 | 16.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9129.8737 0 -9129.8737 2873.3481 496 0 -9175.3359 0 -9175.3359 -4210.5827 Loop time of 27.7145 on 1 procs for 496 steps with 2738 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 = -9129.8737356 -9175.33593033 -9175.33593033 Force two-norm initial, final = 53.1995 2.38387e-05 Force max component initial, final = 10.5593 4.52913e-06 Final line search alpha, max atom move = 1 4.52913e-06 Iterations, force evaluations = 496 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.571 | 27.571 | 27.571 | 0.0 | 99.48 Neigh | 0.0076199 | 0.0076199 | 0.0076199 | 0.0 | 0.03 Comm | 0.078847 | 0.078847 | 0.078847 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05653 | | | 0.20 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13093 ave 13093 max 13093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107300 ave 107300 max 107300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214600 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 78.3784 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.61 | 16.61 | 16.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 496 0 -9175.3359 0 -9175.3359 -4210.5827 45972.08 1496 0 -9175.5199 0 -9175.5199 -1392.5392 45800.203 Loop time of 58.8996 on 1 procs for 1000 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9175.33593033 -9175.51993997 -9175.51993998 Force two-norm initial, final = 130.97 0.00760794 Force max component initial, final = 103.294 0.00541347 Final line search alpha, max atom move = 0.0570494 0.000308835 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.229 | 58.229 | 58.229 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5317 | | | 0.90 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12532 ave 12532 max 12532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107248 ave 107248 max 107248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214496 ave 214496 max 214496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214496 Ave neighs/atom = 78.3404 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 22 44 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9175.5199 0 -9175.5199 -1392.5392 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2738 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107866 ave 107866 max 107866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215732 ave 215732 max 215732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215732 Ave neighs/atom = 78.7918 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 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 -9175.5199 -9175.5199 75.268388 150.67677 4.0383922 -1392.5392 -1392.5392 -0.18920766 -4177.3709 -0.057461993 2.470313 908.10979 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107866 ave 107866 max 107866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215732 ave 215732 max 215732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215732 Ave neighs/atom = 78.7918 Neighbor list builds = 0 Dangerous builds = 0 2738 -9175.519939978 eV 2.47031302365629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:26