LAMMPS (24 Dec 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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -59.859411 0.0000000) to (48.871702 59.859411 9.9073307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0252783 5.7395556 6.6048871 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0252783 5.7395556 6.6048871 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 15 36 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 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 15 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.690 | 5.690 | 5.690 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11582.364 0 -11582.364 1944.3224 70 0 -11630.806 0 -11630.806 -3331.065 Loop time of 6.37198 on 1 procs for 70 steps with 3472 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11582.3640759197 -11630.7969651885 -11630.805863383 Force two-norm initial, final = 38.855395 0.24853507 Force max component initial, final = 6.7445239 0.033673508 Final line search alpha, max atom move = 1.0000000 0.033673508 Iterations, force evaluations = 70 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3297 | 6.3297 | 6.3297 | 0.0 | 99.34 Neigh | 0.026728 | 0.026728 | 0.026728 | 0.0 | 0.42 Comm | 0.0067627 | 0.0067627 | 0.0067627 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008789 | | | 0.14 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8020.00 ave 8020 max 8020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268590.0 ave 268590 max 268590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268590 Ave neighs/atom = 77.358871 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.690 | 5.690 | 5.690 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -11630.806 0 -11630.806 -3331.065 57966.43 73 0 -11631.062 0 -11631.062 -161.53252 57730.824 Loop time of 0.240535 on 1 procs for 3 steps with 3472 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 = -11630.8058633831 -11631.0560438434 -11631.0622781006 Force two-norm initial, final = 177.85375 9.7166632 Force max component initial, final = 139.25129 9.5012843 Final line search alpha, max atom move = 4.0655364e-05 0.00038627817 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23919 | 0.23919 | 0.23919 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002363 | 0.0002363 | 0.0002363 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001108 | | | 0.46 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7975.00 ave 7975 max 7975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268550.0 ave 268550 max 268550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268550 Ave neighs/atom = 77.347350 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 15 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.825 | 5.825 | 5.825 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11631.062 0 -11631.062 -161.53252 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3472 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7989.00 ave 7989 max 7989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268642.0 ave 268642 max 268642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268642 Ave neighs/atom = 77.373848 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) = 5.825 | 5.825 | 5.825 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 -11631.062 -11631.062 48.750267 119.71882 9.8916405 -161.53252 -161.53252 -55.806785 -692.05786 263.26709 2.5557754 1922.0801 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3472 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7989.00 ave 7989 max 7989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134321.0 ave 134321 max 134321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268642.0 ave 268642 max 268642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268642 Ave neighs/atom = 77.373848 Neighbor list builds = 0 Dangerous builds = 0 3472 -11631.0622781006 eV 2.55577540134803 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06