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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -30.309398 0.0000000) to (30.306547 30.309398 2.8510002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0229930 4.0229930 2.8510002 Created 227 atoms create_atoms CPU = 0.000 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0229930 4.0229930 2.8510002 Created 227 atoms create_atoms CPU = 0.000 seconds 227 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 ghost atom cutoff = 6 binsize = 3, bins = 11 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 450 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 ghost atom cutoff = 6 binsize = 3, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1874.5832 0 -1874.5832 33178.085 45 0 -1923.2163 0 -1923.2163 -3489.0503 Loop time of 0.690385 on 1 procs for 45 steps with 450 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1874.58319921771 -1923.21467332901 -1923.21625905142 Force two-norm initial, final = 103.85039 0.13840417 Force max component initial, final = 43.428864 0.034607224 Final line search alpha, max atom move = 1.0000000 0.034607224 Iterations, force evaluations = 45 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68482 | 0.68482 | 0.68482 | 0.0 | 99.19 Neigh | 0.0023583 | 0.0023583 | 0.0023583 | 0.0 | 0.34 Comm | 0.0020265 | 0.0020265 | 0.0020265 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001181 | | | 0.17 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626.00 ave 3626 max 3626 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: 29050.0 ave 29050 max 29050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29050 Ave neighs/atom = 64.555556 Neighbor list builds = 2 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1923.2163 0 -1923.2163 -3489.0503 5237.7048 52 0 -1923.3157 0 -1923.3157 919.46938 5223.321 Loop time of 0.0894527 on 1 procs for 7 steps with 450 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 = -1923.21625905142 -1923.3156482989 -1923.3157272374 Force two-norm initial, final = 31.042034 1.3828181 Force max component initial, final = 30.744421 1.0868940 Final line search alpha, max atom move = 0.068206390 0.074133115 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088524 | 0.088524 | 0.088524 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002092 | 0.0002092 | 0.0002092 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007196 | | | 0.80 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653.00 ave 3653 max 3653 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: 29048.0 ave 29048 max 29048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29048 Ave neighs/atom = 64.551111 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 ghost atom cutoff = 6 binsize = 3, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1923.3157 0 -1923.3157 919.46938 Loop time of 2.3e-06 on 1 procs for 0 steps with 450 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664.00 ave 3664 max 3664 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: 29070.0 ave 29070 max 29070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29070 Ave neighs/atom = 64.600000 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) = 4.595 | 4.595 | 4.595 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 -1923.3157 -1923.3157 30.403123 60.618797 2.8341394 919.46938 919.46938 -334.45105 3349.2995 -256.44034 2.2920358 131.41857 Loop time of 2.3e-06 on 1 procs for 0 steps with 450 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664.00 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535.0 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29070.0 ave 29070 max 29070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29070 Ave neighs/atom = 64.600000 Neighbor list builds = 0 Dangerous builds = 0 450 -1923.3157272374 eV 2.29203575924897 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00