LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52221 3.52221 3.52221 Created orthogonal box = (0 -38.5874 0) to (7.8759 38.5874 8.62762) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72554 5.14452 5.75175 Created 242 atoms create_atoms CPU = 0.000182152 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72554 5.14452 5.75175 Created 242 atoms create_atoms CPU = 7.58171e-05 secs 242 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 24 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 474 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2720.1703 0 -2720.1703 -93.423736 57 0 -2728.3038 0 -2728.3038 -6971.1326 Loop time of 10.8379 on 1 procs for 57 steps with 474 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 = -2720.17031962 -2728.30119154 -2728.3038317 Force two-norm initial, final = 12.7766 0.131359 Force max component initial, final = 3.84043 0.0135393 Final line search alpha, max atom move = 1 0.0135393 Iterations, force evaluations = 57 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 99.95 Neigh | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.02 Comm | 0.0022426 | 0.0022426 | 0.0022426 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001427 | | | 0.01 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374 ave 3374 max 3374 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: 54060 ave 54060 max 54060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54060 Ave neighs/atom = 114.051 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2728.3038 0 -2728.3038 -6971.1326 5244.0511 59 0 -2728.3181 0 -2728.3181 -3260.0877 5233.57 Loop time of 0.392843 on 1 procs for 2 steps with 474 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2728.3038317 -2728.31801067 -2728.31805172 Force two-norm initial, final = 20.0506 0.139165 Force max component initial, final = 14.9552 0.0155088 Final line search alpha, max atom move = 0.00127904 1.98365e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39253 | 0.39253 | 0.39253 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002453 | | | 0.06 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287 ave 3287 max 3287 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: 53528 ave 53528 max 53528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53528 Ave neighs/atom = 112.928 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.64 | 4.64 | 4.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2728.3181 0 -2728.3181 -3260.0877 Loop time of 1.19209e-06 on 1 procs for 0 steps with 474 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 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: 54848 ave 54848 max 54848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54848 Ave neighs/atom = 115.713 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) = 4.64 | 4.64 | 4.64 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 -2728.3181 -2728.3181 7.8684666 77.174816 8.6185127 -3260.0877 -3260.0877 0.2323162 -9785.2382 4.7427786 2.2860302 296.51449 Loop time of 9.53674e-07 on 1 procs for 0 steps with 474 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27424 ave 27424 max 27424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54848 ave 54848 max 54848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54848 Ave neighs/atom = 115.713 Neighbor list builds = 0 Dangerous builds = 0 474 -1338.70975806986 eV 2.2860301768455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11