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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -30.4227 0) to (37.2569 30.4227 6.29757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25793 3.91116 4.19838 Created 1690 atoms create_atoms CPU = 0.000495195 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25793 3.91116 4.19838 Created 1690 atoms create_atoms CPU = 0.00044179 secs 1690 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 9 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 92 atoms, new total = 3288 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 18.89 | 18.89 | 18.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9802.9226 0 9802.9226 18807024 1 0 9802.9226 0 9802.9226 18807024 Loop time of 2.84498 on 1 procs for 1 steps with 3288 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 9802.92264361 9802.92264361 9802.92264361 Force two-norm initial, final = 352.309 352.309 Force max component initial, final = 29.5112 29.5112 Final line search alpha, max atom move = 9.86195e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8375 | 2.8375 | 2.8375 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054798 | 0.0054798 | 0.0054798 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002029 | | | 0.07 Nlocal: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21682 ave 21682 max 21682 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: 2.46648e+06 ave 2.46648e+06 max 2.46648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2466476 Ave neighs/atom = 750.145 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.89 | 18.89 | 18.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 9802.9226 0 9802.9226 18807024 14276.051 2 0 9802.9226 0 9802.9226 18807024 14276.051 Loop time of 2.78219 on 1 procs for 1 steps with 3288 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 9802.92264361 9802.92264361 9802.92264361 Force two-norm initial, final = 237501 237501 Force max component initial, final = 167971 167971 Final line search alpha, max atom move = 1.73267e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7642 | 2.7642 | 2.7642 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045862 | 0.0045862 | 0.0045862 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01339 | | | 0.48 Nlocal: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21682 ave 21682 max 21682 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: 2.46648e+06 ave 2.46648e+06 max 2.46648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2466476 Ave neighs/atom = 750.145 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 9 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 18.4 | 18.4 | 18.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9802.9226 0 9802.9226 18807024 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3288 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: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21682 ave 21682 max 21682 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: 2.46648e+06 ave 2.46648e+06 max 2.46648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2466476 Ave neighs/atom = 750.145 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) = 18.4 | 18.4 | 18.4 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 9802.9226 9802.9226 37.256926 60.845447 6.2975699 18807024 18807024 18843857 18726145 18851069 1.6830963 1567.84 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3288 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: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21682 ave 21682 max 21682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.23324e+06 ave 1.23324e+06 max 1.23324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.46648e+06 ave 2.46648e+06 max 2.46648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2466476 Ave neighs/atom = 750.145 Neighbor list builds = 0 Dangerous builds = 0 3288 9802.92264360736 eV 1.68309634687522 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06