LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -50.8825 0) to (62.3129 50.8825 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97521 6.27267 6.87607 Created 1756 atoms create_atoms CPU = 0.000786066 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97521 6.27267 6.87607 Created 1756 atoms create_atoms CPU = 0.000669003 secs 1756 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 23 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3468 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.38 | 7.38 | 7.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12852.382 0 -12852.382 3263.257 59 0 -12911.946 0 -12911.946 -2772.1284 Loop time of 1.23743 on 1 procs for 59 steps with 3468 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12852.3821216 -12911.9335611 -12911.9462212 Force two-norm initial, final = 48.497 0.217889 Force max component initial, final = 7.58071 0.0508186 Final line search alpha, max atom move = 1 0.0508186 Iterations, force evaluations = 59 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 97.82 Neigh | 0.012199 | 0.012199 | 0.012199 | 0.0 | 0.99 Comm | 0.0070159 | 0.0070159 | 0.0070159 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007718 | | | 0.62 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10984 ave 10984 max 10984 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: 586490 ave 586490 max 586490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586490 Ave neighs/atom = 169.115 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.38 | 7.38 | 7.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -12911.946 0 -12911.946 -2772.1284 65404.659 63 0 -12912.288 0 -12912.288 -326.03726 64994.581 Loop time of 0.0599191 on 1 procs for 4 steps with 3468 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12911.9462212 -12912.2848346 -12912.2880749 Force two-norm initial, final = 153.676 4.10397 Force max component initial, final = 112.05 3.70885 Final line search alpha, max atom move = 7.68463e-05 0.000285012 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058117 | 0.058117 | 0.058117 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00146 | | | 2.44 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10984 ave 10984 max 10984 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: 586838 ave 586838 max 586838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586838 Ave neighs/atom = 169.215 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.518 | 7.518 | 7.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12912.288 0 -12912.288 -326.03726 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3468 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: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11012 ave 11012 max 11012 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: 590248 ave 590248 max 590248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590248 Ave neighs/atom = 170.198 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) = 7.518 | 7.518 | 7.518 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 -12912.288 -12912.288 62.134135 101.76503 10.278939 -326.03726 -326.03726 91.164347 -1026.5563 -42.719821 2.6630753 2747.1448 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3468 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 | | 1.192e-06 | | |100.00 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11012 ave 11012 max 11012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295124 ave 295124 max 295124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590248 ave 590248 max 590248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590248 Ave neighs/atom = 170.198 Neighbor list builds = 0 Dangerous builds = 0 3468 -12579.1895186749 eV 2.6630752762088 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01