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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -40.714437 0.0000000) to (28.786684 40.714437 5.5400000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3970410 5.2772896 5.5400000 Created 439 atoms create_atoms CPU = 0.002 seconds 439 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3970410 5.2772896 5.5400000 Created 439 atoms create_atoms CPU = 0.002 seconds 439 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 26 2 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 863 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4871.5803 0 -4871.5803 27876.089 27 0 -4950.6288 0 -4950.6288 10051.867 Loop time of 0.559421 on 1 procs for 27 steps with 863 atoms 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4871.58034348653 -4950.62406122842 -4950.62876800832 Force two-norm initial, final = 84.020641 0.27063585 Force max component initial, final = 15.150479 0.040011459 Final line search alpha, max atom move = 1.0000000 0.040011459 Iterations, force evaluations = 27 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55686 | 0.55686 | 0.55686 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014576 | 0.0014576 | 0.0014576 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001102 | | | 0.20 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4222.00 ave 4222 max 4222 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: 67090.0 ave 67090 max 67090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67090 Ave neighs/atom = 77.740440 Neighbor list builds = 0 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -4950.6288 0 -4950.6288 10051.867 12986.133 31 0 -4950.7897 0 -4950.7897 2306.5626 13043.139 Loop time of 0.108541 on 1 procs for 4 steps with 863 atoms 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4950.62876800832 -4950.78958822306 -4950.78968238471 Force two-norm initial, final = 101.88111 0.32481193 Force max component initial, final = 82.308304 0.059068251 Final line search alpha, max atom move = 0.00063431939 3.7468137e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10768 | 0.10768 | 0.10768 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001857 | 0.0001857 | 0.0001857 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006776 | | | 0.62 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4222.00 ave 4222 max 4222 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: 66754.0 ave 66754 max 66754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66754 Ave neighs/atom = 77.351101 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.695 | 4.695 | 4.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4950.7897 0 -4950.7897 2306.5626 Loop time of 2.30002e-06 on 1 procs for 0 steps with 863 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: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208.00 ave 4208 max 4208 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: 66754.0 ave 66754 max 66754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66754 Ave neighs/atom = 77.351101 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) = 4.695 | 4.695 | 4.695 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 -4950.7897 -4950.7897 28.863989 81.428874 5.5494168 2306.5626 2306.5626 -6.6347279 6923.7724 2.5501419 2.5793391 558.61789 Loop time of 2.60002e-06 on 1 procs for 0 steps with 863 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208.00 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33377.0 ave 33377 max 33377 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66754.0 ave 66754 max 66754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66754 Ave neighs/atom = 77.351101 Neighbor list builds = 0 Dangerous builds = 0 863 -4950.78968238471 eV 2.57933907861678 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00