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 = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -44.8112 0) to (10.5613 44.8112 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86738 4.97863 4.97863 Created 218 atoms create_atoms CPU = 0.000468969 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86738 4.97863 4.97863 Created 218 atoms create_atoms CPU = 0.00031209 secs 218 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 4 31 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 430 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 4 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2460.5255 0 -2460.5255 10194.822 40 0 -2478.3241 0 -2478.3241 -680.72918 Loop time of 4.69763 on 1 procs for 40 steps with 430 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 = -2460.52551544 -2478.3217043 -2478.32409195 Force two-norm initial, final = 28.5176 0.187137 Force max component initial, final = 6.41992 0.0365066 Final line search alpha, max atom move = 1 0.0365066 Iterations, force evaluations = 40 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6936 | 4.6936 | 4.6936 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026352 | 0.0026352 | 0.0026352 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001442 | | | 0.03 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 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: 33356 ave 33356 max 33356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33356 Ave neighs/atom = 77.5721 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2478.3241 0 -2478.3241 -680.72918 4712.4144 43 0 -2478.3402 0 -2478.3402 -2371.4908 4716.4229 Loop time of 0.37167 on 1 procs for 3 steps with 430 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 = -2478.32409195 -2478.34017753 -2478.34022386 Force two-norm initial, final = 16.5743 0.194271 Force max component initial, final = 15.991 0.0471606 Final line search alpha, max atom move = 0.00105865 4.99266e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37102 | 0.37102 | 0.37102 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005152 | | | 0.14 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3210 ave 3210 max 3210 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: 33424 ave 33424 max 33424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33424 Ave neighs/atom = 77.7302 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 4 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.625 | 4.625 | 4.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2478.3402 0 -2478.3402 -2371.4908 Loop time of 9.53674e-07 on 1 procs for 0 steps with 430 atoms 314.6% 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3203 ave 3203 max 3203 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: 33424 ave 33424 max 33424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33424 Ave neighs/atom = 77.7302 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) = 4.625 | 4.625 | 4.625 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 -2478.3402 -2478.3402 10.579974 89.622452 4.9740632 -2371.4908 -2371.4908 3.3655135 -7127.8713 10.033545 2.3039085 195.93631 Loop time of 1.19209e-06 on 1 procs for 0 steps with 430 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3203 ave 3203 max 3203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16712 ave 16712 max 16712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33424 ave 33424 max 33424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33424 Ave neighs/atom = 77.7302 Neighbor list builds = 0 Dangerous builds = 0 430 -1044.37560312032 eV 2.30390851537475 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05