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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -56.4675 0) to (28.2319 56.4675 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09101 5.09101 3.61473 Created 490 atoms create_atoms CPU = 0.000211954 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09101 5.09101 3.61473 Created 490 atoms create_atoms CPU = 0.000136852 secs 490 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 42 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 960 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3374.7714 0 -3374.7714 -3386.006 36 0 -3388.3149 0 -3388.3149 -15817.6 Loop time of 0.127606 on 1 procs for 36 steps with 960 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3374.77137311 -3388.31490615 -3388.31490615 Force two-norm initial, final = 7.30337 0.408583 Force max component initial, final = 1.99911 0.104163 Final line search alpha, max atom move = 5.96046e-08 6.20859e-09 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12367 | 0.12367 | 0.12367 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001425 | | | 1.12 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 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: 51220 ave 51220 max 51220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51220 Ave neighs/atom = 53.3542 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -3388.3149 0 -3388.3149 -15817.6 11525.112 41 0 -3388.6425 0 -3388.6425 -5360.2822 11435.33 Loop time of 0.00855303 on 1 procs for 5 steps with 960 atoms 116.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3388.31490615 -3388.64044407 -3388.64249807 Force two-norm initial, final = 119.417 1.35433 Force max component initial, final = 84.9584 1.01519 Final line search alpha, max atom move = 0.00024501 0.000248732 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079045 | 0.0079045 | 0.0079045 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004954 | | | 5.79 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4916 ave 4916 max 4916 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: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 53.9708 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.711 | 4.711 | 4.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3355.4781 0 3355.4781 -5360.2822 Loop time of 9.53674e-07 on 1 procs for 0 steps with 960 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: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 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: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 54.0417 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) = 4.711 | 4.711 | 4.711 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 3355.4781 -3388.6425 28.143187 112.935 3.5978817 -5360.2822 -5360.2822 141.78861 -16329.201 106.56586 2.3054976 148.98482 Loop time of 9.53674e-07 on 1 procs for 0 steps with 960 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: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25940 ave 25940 max 25940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 54.0417 Neighbor list builds = 0 Dangerous builds = 0 960 3355.4781249706 eV 2.30549763175461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00