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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -40.9059 0) to (8.18044 40.9059 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90827 4.90827 3.6584 Created 102 atoms create_atoms CPU = 0.000179052 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90827 4.90827 3.6584 Created 102 atoms create_atoms CPU = 5.79357e-05 secs 102 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 23 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 202 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -749.42303 0 -749.42303 71221.847 96 0 -784.00122 0 -784.00122 6937.5516 Loop time of 0.122068 on 1 procs for 96 steps with 202 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -749.423027604 -784.000610445 -784.001219595 Force two-norm initial, final = 51.8199 0.106735 Force max component initial, final = 12.6748 0.0230492 Final line search alpha, max atom move = 1 0.0230492 Iterations, force evaluations = 96 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11742 | 0.11742 | 0.11742 | 0.0 | 96.19 Neigh | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.47 Comm | 0.0029323 | 0.0029323 | 0.0029323 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001149 | | | 0.94 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 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: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 136.762 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -784.00122 0 -784.00122 6937.5516 2448.4099 139 0 -785.03369 0 -785.03369 -9335.8254 2482.3579 Loop time of 0.0374351 on 1 procs for 43 steps with 202 atoms 106.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -784.001219595 -785.032914259 -785.033692288 Force two-norm initial, final = 57.9026 1.74526 Force max component initial, final = 57.8096 1.17761 Final line search alpha, max atom move = 0.00172045 0.00202602 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034054 | 0.034054 | 0.034054 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002523 | | | 6.74 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 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: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27718 Ave neighs/atom = 137.218 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -785.03369 0 -785.03369 -9335.8254 Loop time of 1.19209e-06 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 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: 27840 ave 27840 max 27840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27840 Ave neighs/atom = 137.822 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) = 4.557 | 4.557 | 4.557 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 -785.03369 -785.03369 8.0351986 81.811736 3.7761756 -9335.8254 -9335.8254 -746.56475 -26641.075 -619.83698 2.2654309 152.0832 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13920 ave 13920 max 13920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27840 ave 27840 max 27840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27840 Ave neighs/atom = 137.822 Neighbor list builds = 0 Dangerous builds = 0 202 -785.033692288209 eV 2.26543091188635 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00