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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -49.0961 0) to (30.0628 49.0961 9.06428) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.46596 5.57868 6.04285 Created 1067 atoms create_atoms CPU = 0.000374079 secs 1067 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.46596 5.57868 6.04285 Created 1067 atoms create_atoms CPU = 0.000365019 secs 1067 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 26 3 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 2064 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.628 | 5.628 | 5.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8155.2732 0 -8155.2732 -8904.9023 410 0 -8297.6822 0 -8297.6822 -126564.43 Loop time of 8.30602 on 1 procs for 410 steps with 2064 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.27322365 -8297.6744791 -8297.68216635 Force two-norm initial, final = 10.5668 0.250309 Force max component initial, final = 1.19386 0.0189905 Final line search alpha, max atom move = 1 0.0189905 Iterations, force evaluations = 410 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.133 | 8.133 | 8.133 | 0.0 | 97.92 Neigh | 0.094019 | 0.094019 | 0.094019 | 0.0 | 1.13 Comm | 0.041602 | 0.041602 | 0.041602 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03737 | | | 0.45 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7875 ave 7875 max 7875 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: 316842 ave 316842 max 316842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316842 Ave neighs/atom = 153.509 Neighbor list builds = 9 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 : 410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.01 | 6.01 | 6.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 410 0 -8297.6822 0 -8297.6822 -126564.43 26757.114 473 0 -8445.7536 0 -8445.7536 7881.7234 23951.759 Loop time of 0.734663 on 1 procs for 63 steps with 2064 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8297.68216635 -8445.74826398 -8445.75355286 Force two-norm initial, final = 3632.96 21.3452 Force max component initial, final = 2743.55 14.1944 Final line search alpha, max atom move = 0.00012701 0.00180283 Iterations, force evaluations = 63 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70989 | 0.70989 | 0.70989 | 0.0 | 96.63 Neigh | 0.0071731 | 0.0071731 | 0.0071731 | 0.0 | 0.98 Comm | 0.0033877 | 0.0033877 | 0.0033877 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01421 | | | 1.93 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8220 ave 8220 max 8220 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: 342628 ave 342628 max 342628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342628 Ave neighs/atom = 166.002 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.152 | 6.152 | 6.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8445.7536 0 -8445.7536 7881.7234 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8418 ave 8418 max 8418 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: 345476 ave 345476 max 345476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345476 Ave neighs/atom = 167.382 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) = 6.152 | 6.152 | 6.152 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 -8445.7536 -8445.7536 28.452575 98.192113 8.5731265 7881.7234 7881.7234 652.7231 22094.404 898.04263 2.3524581 9807.0848 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172738 ave 172738 max 172738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345476 ave 345476 max 345476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345476 Ave neighs/atom = 167.382 Neighbor list builds = 0 Dangerous builds = 0 2064 -8445.75355286458 eV 2.35245809399307 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09