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 -47.3896 0) to (33.507 47.3896 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23385 6.061 5.10976 Created 694 atoms create_atoms CPU = 0.00179601 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23385 6.061 5.10976 Created 694 atoms create_atoms CPU = 0.00153518 secs 694 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 = 7 19 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 14 atoms, new total = 1374 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 = 7 19 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) = 6.748 | 6.748 | 6.748 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4706.65 0 -4706.65 15484.371 200 0 -4781.6334 0 -4781.6334 1004.3637 Loop time of 6.5946 on 1 procs for 200 steps with 1374 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4706.65003047 -4781.62899101 -4781.63344892 Force two-norm initial, final = 74.1217 0.266117 Force max component initial, final = 12.469 0.0383463 Final line search alpha, max atom move = 1 0.0383463 Iterations, force evaluations = 200 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4733 | 6.4733 | 6.4733 | 0.0 | 98.16 Neigh | 0.060455 | 0.060455 | 0.060455 | 0.0 | 0.92 Comm | 0.04241 | 0.04241 | 0.04241 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01839 | | | 0.28 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12846 ave 12846 max 12846 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: 532016 ave 532016 max 532016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532016 Ave neighs/atom = 387.202 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.748 | 6.748 | 6.748 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -4781.6334 0 -4781.6334 1004.3637 16227.397 206 0 -4781.9232 0 -4781.9232 -3295.8744 16277.665 Loop time of 0.185128 on 1 procs for 6 steps with 1374 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 = -4781.63344892 -4781.92315014 -4781.92317624 Force two-norm initial, final = 126.479 0.32892 Force max component initial, final = 126.238 0.0508425 Final line search alpha, max atom move = 0.0010505 5.34099e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18121 | 0.18121 | 0.18121 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002961 | | | 1.60 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12395 ave 12395 max 12395 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: 533024 ave 533024 max 533024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533024 Ave neighs/atom = 387.936 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 = 7 19 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) = 6.883 | 6.883 | 6.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4781.9232 0 -4781.9232 -3295.8744 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1374 atoms 419.4% 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12461 ave 12461 max 12461 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: 532368 ave 532368 max 532368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532368 Ave neighs/atom = 387.459 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) = 6.883 | 6.883 | 6.883 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 -4781.9232 -4781.9232 33.657656 94.779213 5.1026425 -3295.8744 -3295.8744 4.395928 -9897.0165 4.9973465 2.4153094 1385.1811 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1374 atoms 157.3% 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12461 ave 12461 max 12461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266184 ave 266184 max 266184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532368 ave 532368 max 532368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532368 Ave neighs/atom = 387.459 Neighbor list builds = 0 Dangerous builds = 0 1374 -4781.92317624319 eV 2.41530943849925 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07