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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -54.1534 0) to (33.1595 54.1534 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.029 6.15333 6.66531 Created 1072 atoms create_atoms CPU = 0.00051403 secs 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.029 6.15333 6.66531 Created 1072 atoms create_atoms CPU = 0.000412941 secs 1072 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 18 2 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2112 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 8.511 | 8.511 | 8.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7552.1939 0 -7552.1939 1372.0112 11 0 -7555.7317 0 -7555.7317 2057.6576 Loop time of 0.485614 on 1 procs for 11 steps with 2112 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7552.19389389 -7555.72995343 -7555.73167152 Force two-norm initial, final = 6.54232 0.0354107 Force max component initial, final = 0.667962 0.00138209 Final line search alpha, max atom move = 1 0.00138209 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48237 | 0.48237 | 0.48237 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0011 | | | 0.23 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 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: 906048 ave 906048 max 906048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906048 Ave neighs/atom = 429 Neighbor list builds = 0 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.511 | 8.511 | 8.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -7555.7317 0 -7555.7317 2057.6576 35906.702 13 0 -7555.7451 0 -7555.7451 1034.3307 35944.982 Loop time of 0.123876 on 1 procs for 2 steps with 2112 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7555.73167152 -7555.7450496 -7555.74506028 Force two-norm initial, final = 35.6131 0.0873199 Force max component initial, final = 25.4998 0.0571543 Final line search alpha, max atom move = 0.00253273 0.000144756 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12239 | 0.12239 | 0.12239 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001086 | | | 0.88 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 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: 904320 ave 904320 max 904320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904320 Ave neighs/atom = 428.182 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 8.649 | 8.649 | 8.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7555.7451 0 -7555.7451 1034.3307 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 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: 904320 ave 904320 max 904320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904320 Ave neighs/atom = 428.182 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) = 8.649 | 8.649 | 8.649 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 -7555.7451 -7555.7451 33.178315 108.30671 10.002962 1034.3307 1034.3307 -2.5489851 3107.9457 -2.4045967 2.70702 855.84006 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2112 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 | | 2.146e-06 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 452160 ave 452160 max 452160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 904320 ave 904320 max 904320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904320 Ave neighs/atom = 428.182 Neighbor list builds = 0 Dangerous builds = 0 2112 -7555.74506028111 eV 2.70701996147321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00