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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -41.2459 0) to (20.6213 41.2459 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.90132 3.90132 3.39012 Created 149 atoms create_atoms CPU = 0.000155926 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.90132 3.90132 3.39012 Created 149 atoms create_atoms CPU = 4.3869e-05 secs 149 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 9 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 298 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 6533.3629 0 6533.3629 20050324 72 0 -10600.108 0 -10600.108 253640.35 Loop time of 0.36676 on 1 procs for 72 steps with 298 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 6533.36292158 -10600.0982731 -10600.1084544 Force two-norm initial, final = 80869.3 1.72414 Force max component initial, final = 39339.8 0.279315 Final line search alpha, max atom move = 0.187446 0.0523565 Iterations, force evaluations = 72 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34173 | 0.34173 | 0.34173 | 0.0 | 93.18 Neigh | 0.01075 | 0.01075 | 0.01075 | 0.0 | 2.93 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002326 | | | 0.63 Nlocal: 298 ave 298 max 298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17771 ave 17771 max 17771 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: 556516 ave 556516 max 556516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556516 Ave neighs/atom = 1867.5 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -10600.108 0 -10600.108 253640.35 5766.8857 427 0 -10978.401 0 -10978.401 239767.11 5653.3662 Loop time of 1.41457 on 1 procs for 355 steps with 298 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 = -10600.1084544 -10978.3914833 -10978.4012141 Force two-norm initial, final = 2310.55 26.1303 Force max component initial, final = 2138.82 15.8776 Final line search alpha, max atom move = 2.21889e-05 0.000352307 Iterations, force evaluations = 355 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 89.40 Neigh | 0.020987 | 0.020987 | 0.020987 | 0.0 | 1.48 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09275 | | | 6.56 Nlocal: 298 ave 298 max 298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17924 ave 17924 max 17924 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: 561616 ave 561616 max 561616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561616 Ave neighs/atom = 1884.62 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.993 | 9.993 | 9.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10978.401 0 -10978.401 239767.11 Loop time of 1.90735e-06 on 1 procs for 0 steps with 298 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: 298 ave 298 max 298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17798 ave 17798 max 17798 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: 565716 ave 565716 max 565716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565716 Ave neighs/atom = 1898.38 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) = 9.993 | 9.993 | 9.993 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 -10978.401 -10978.401 22.75803 82.491879 3.0113502 239767.11 239767.11 -4966.0171 722000.59 2266.7414 2.8297467 2081.4769 Loop time of 2.14577e-06 on 1 procs for 0 steps with 298 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 | | 2.146e-06 | | |100.00 Nlocal: 298 ave 298 max 298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282858 ave 282858 max 282858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565716 ave 565716 max 565716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565716 Ave neighs/atom = 1898.38 Neighbor list builds = 0 Dangerous builds = 0 298 -10978.4012140531 eV 2.82974670610095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01