LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -29.4003 0) to (25.4589 29.4003 4.9929) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56954 4.52267 4.9929 Created 317 atoms create_atoms CPU = 0.000690937 secs 317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56954 4.52267 4.9929 Created 318 atoms create_atoms CPU = 0.000448942 secs 318 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 14 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 628 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.931 | 4.931 | 4.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2143.4226 0 -2143.4226 106892.61 488 0 -2428.3134 0 -2428.3134 26765.083 Loop time of 4.61983 on 1 procs for 488 steps with 628 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2143.42262515 -2428.31129648 -2428.31342136 Force two-norm initial, final = 218.626 0.193248 Force max component initial, final = 44.3192 0.022939 Final line search alpha, max atom move = 0.952039 0.0218388 Iterations, force evaluations = 488 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4697 | 4.4697 | 4.4697 | 0.0 | 96.75 Neigh | 0.079971 | 0.079971 | 0.079971 | 0.0 | 1.73 Comm | 0.046996 | 0.046996 | 0.046996 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0232 | | | 0.50 Nlocal: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 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: 143262 ave 143262 max 143262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143262 Ave neighs/atom = 228.124 Neighbor list builds = 13 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.932 | 4.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 488 0 -2428.3134 0 -2428.3134 26765.083 7474.3433 508 0 -2432.5251 0 -2432.5251 -18278.571 7696.6124 Loop time of 0.0981572 on 1 procs for 20 steps with 628 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2428.31342136 -2432.52429643 -2432.5251083 Force two-norm initial, final = 382.673 1.46058 Force max component initial, final = 310.037 0.56953 Final line search alpha, max atom move = 0.00028034 0.000159662 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093979 | 0.093979 | 0.093979 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003158 | | | 3.22 Nlocal: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5474 ave 5474 max 5474 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: 143056 ave 143056 max 143056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143056 Ave neighs/atom = 227.796 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2432.5251 0 -2432.5251 -18278.571 Loop time of 1.19209e-06 on 1 procs for 0 steps with 628 atoms 167.8% 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: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241 ave 5241 max 5241 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: 137602 ave 137602 max 137602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137602 Ave neighs/atom = 219.111 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) = 5.067 | 5.067 | 5.067 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 -2432.5251 -2432.5251 25.719331 58.800525 5.0893082 -18278.571 -18278.571 -49.124155 -54665.744 -120.84636 2.4177019 2662.4083 Loop time of 9.53674e-07 on 1 procs for 0 steps with 628 atoms 314.6% 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: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241 ave 5241 max 5241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68801 ave 68801 max 68801 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137602 ave 137602 max 137602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137602 Ave neighs/atom = 219.111 Neighbor list builds = 0 Dangerous builds = 0 628 -2432.52510830361 eV 2.41770191775385 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04