LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -54.561 0) to (38.5779 54.561 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09124 5.2643 5.10976 Created 916 atoms create_atoms CPU = 0.00181818 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09124 5.2643 5.10976 Created 916 atoms create_atoms CPU = 0.014648 secs 916 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6183.7524 0 -6183.7524 2747.5276 84 0 -6265.3993 0 -6265.3993 -14494.404 Loop time of 3.82028 on 1 procs for 84 steps with 1800 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6183.75244046 -6265.39335088 -6265.39931388 Force two-norm initial, final = 46.3512 0.301644 Force max component initial, final = 9.09646 0.0231915 Final line search alpha, max atom move = 1 0.0231915 Iterations, force evaluations = 84 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7112 | 3.7112 | 3.7112 | 0.0 | 97.15 Neigh | 0.079082 | 0.079082 | 0.079082 | 0.0 | 2.07 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01015 | | | 0.27 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14770 ave 14770 max 14770 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: 688528 ave 688528 max 688528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688528 Ave neighs/atom = 382.516 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -6265.3993 0 -6265.3993 -14494.404 21510.52 90 0 -6266.1352 0 -6266.1352 -3548.0756 21329.176 Loop time of 0.23437 on 1 procs for 6 steps with 1800 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6265.39931388 -6266.13419981 -6266.13520979 Force two-norm initial, final = 242.831 1.24357 Force max component initial, final = 197.406 1.07357 Final line search alpha, max atom move = 0.000124156 0.00013329 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22981 | 0.22981 | 0.22981 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003475 | | | 1.48 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14720 ave 14720 max 14720 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: 687608 ave 687608 max 687608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687608 Ave neighs/atom = 382.004 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6266.1352 0 -6266.1352 -3548.0756 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1800 atoms 209.7% 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14720 ave 14720 max 14720 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: 689784 ave 689784 max 689784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689784 Ave neighs/atom = 383.213 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) = 11 | 11 | 11 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 -6266.1352 -6266.1352 38.453835 109.12191 5.0830276 -3548.0756 -3548.0756 80.383768 -10691.268 -33.342118 2.3712784 652.2819 Loop time of 3.09944e-06 on 1 procs for 0 steps with 1800 atoms 96.8% 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 | | 3.099e-06 | | |100.00 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344892 ave 344892 max 344892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689784 ave 689784 max 689784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689784 Ave neighs/atom = 383.213 Neighbor list builds = 0 Dangerous builds = 0 1800 -6266.13520978784 eV 2.37127842105102 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04