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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -40.6693 0) to (20.3326 40.6693 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69215 4.69215 3.98756 Created 210 atoms create_atoms CPU = 0.000144005 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69215 4.69215 3.98756 Created 210 atoms create_atoms CPU = 4.50611e-05 secs 210 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 412 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1380.2047 0 -1380.2047 5423.7239 37 0 -1389.6327 0 -1389.6327 -3458.9343 Loop time of 0.0679789 on 1 procs for 37 steps with 412 atoms 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1380.20473854 -1389.63131236 -1389.63267426 Force two-norm initial, final = 16.2616 0.0819776 Force max component initial, final = 4.29843 0.00959545 Final line search alpha, max atom move = 1 0.00959545 Iterations, force evaluations = 37 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064521 | 0.064521 | 0.064521 | 0.0 | 94.91 Neigh | 0.001214 | 0.001214 | 0.001214 | 0.0 | 1.79 Comm | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006859 | | | 1.01 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 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: 56648 ave 56648 max 56648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56648 Ave neighs/atom = 137.495 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -1389.6327 0 -1389.6327 -3458.9343 6594.7318 41 0 -1389.6569 0 -1389.6569 -406.0272 6572.7145 Loop time of 0.00632715 on 1 procs for 4 steps with 412 atoms 158.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1389.63267426 -1389.65676682 -1389.65694174 Force two-norm initial, final = 18.4239 1.03774 Force max component initial, final = 15.0676 0.963947 Final line search alpha, max atom move = 0.0011813 0.00113871 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005883 | 0.005883 | 0.005883 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003262 | | | 5.15 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 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: 56696 ave 56696 max 56696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56696 Ave neighs/atom = 137.612 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1389.6569 0 -1389.6569 -406.0272 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 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: 56716 ave 56716 max 56716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56716 Ave neighs/atom = 137.66 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) = 4.615 | 4.615 | 4.615 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 -1389.6569 -1389.6569 20.266219 81.33853 3.9872706 -406.0272 -406.0272 90.124309 -1543.1623 234.95642 2.5727061 247.0069 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28358 ave 28358 max 28358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56716 ave 56716 max 56716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56716 Ave neighs/atom = 137.66 Neighbor list builds = 0 Dangerous builds = 0 412 -643.936941738722 eV 2.57270605048909 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00