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 = 3.52401 3.52401 3.52401 Created orthogonal box = (0 -57.6941 0) to (40.7934 57.6941 4.9837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08856 5.59684 4.9837 Created 1080 atoms create_atoms CPU = 0.000787973 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08856 5.59684 4.9837 Created 1080 atoms create_atoms CPU = 0.000691175 secs 1080 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 11 31 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.058 | 6.058 | 6.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9586.9814 0 -9586.9814 1814.4937 23 0 -9613.2482 0 -9613.2482 -5643.3743 Loop time of 0.284026 on 1 procs for 23 steps with 2128 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9586.98139525 -9613.24160213 -9613.2482005 Force two-norm initial, final = 23.67 0.263125 Force max component initial, final = 3.64802 0.0157601 Final line search alpha, max atom move = 1 0.0157601 Iterations, force evaluations = 23 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27905 | 0.27905 | 0.27905 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029252 | 0.0029252 | 0.0029252 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002052 | | | 0.72 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11948 ave 11948 max 11948 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: 371008 ave 371008 max 371008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371008 Ave neighs/atom = 174.346 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.062 | 6.062 | 6.062 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -9613.2482 0 -9613.2482 -5643.3743 23458.644 25 0 -9613.3028 0 -9613.3028 -2797.7076 23421.889 Loop time of 0.0249889 on 1 procs for 2 steps with 2128 atoms 120.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9613.2482005 -9613.29634672 -9613.30277913 Force two-norm initial, final = 74.9151 5.13954 Force max component initial, final = 72.7526 4.79898 Final line search alpha, max atom move = 4.74236e-05 0.000227585 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024131 | 0.024131 | 0.024131 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006287 | | | 2.52 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11982 ave 11982 max 11982 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: 371216 ave 371216 max 371216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371216 Ave neighs/atom = 174.444 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.2 | 6.2 | 6.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9613.3028 0 -9613.3028 -2797.7076 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11982 ave 11982 max 11982 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: 371280 ave 371280 max 371280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371280 Ave neighs/atom = 174.474 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) = 6.2 | 6.2 | 6.2 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 -9613.3028 -9613.3028 40.79176 115.38812 4.9760914 -2797.7076 -2797.7076 328.26141 -8845.6127 124.2284 2.3235914 697.9604 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11982 ave 11982 max 11982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185640 ave 185640 max 185640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371280 ave 371280 max 371280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371280 Ave neighs/atom = 174.474 Neighbor list builds = 0 Dangerous builds = 0 2128 -9613.30277912772 eV 2.32359141679953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00