LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -53.5828 0) to (37.8863 53.5828 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98204 6.10992 5.01816 Created 915 atoms create_atoms CPU = 0.00136805 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98204 6.10992 5.01816 Created 915 atoms create_atoms CPU = 0.00128913 secs 915 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1815 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.98 | 5.98 | 5.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7254.1481 0 -7254.1481 18494.079 58 0 -7328.065 0 -7328.065 4917.4211 Loop time of 1.22464 on 1 procs for 58 steps with 1815 atoms 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7254.14814196 -7328.06005623 -7328.06495823 Force two-norm initial, final = 112.442 0.305508 Force max component initial, final = 30.6138 0.0751576 Final line search alpha, max atom move = 1 0.0751576 Iterations, force evaluations = 58 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 98.32 Neigh | 0.0094998 | 0.0094998 | 0.0094998 | 0.0 | 0.78 Comm | 0.0068622 | 0.0068622 | 0.0068622 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004204 | | | 0.34 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10037 ave 10037 max 10037 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: 358144 ave 358144 max 358144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358144 Ave neighs/atom = 197.325 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.98 | 5.98 | 5.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -7328.065 0 -7328.065 4917.4211 20374.258 62 0 -7328.293 0 -7328.293 171.82087 20411.51 Loop time of 0.071418 on 1 procs for 4 steps with 1815 atoms 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7328.06495823 -7328.29050985 -7328.29302655 Force two-norm initial, final = 147.701 7.13242 Force max component initial, final = 147.295 6.95626 Final line search alpha, max atom move = 7.12896e-05 0.000495909 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069833 | 0.069833 | 0.069833 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001203 | | | 1.68 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10061 ave 10061 max 10061 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: 358040 ave 358040 max 358040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358040 Ave neighs/atom = 197.267 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.118 | 6.118 | 6.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7328.293 0 -7328.293 171.82087 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1815 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: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10057 ave 10057 max 10057 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: 357516 ave 357516 max 357516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357516 Ave neighs/atom = 196.979 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) = 6.118 | 6.118 | 6.118 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 -7328.293 -7328.293 38.002832 107.16564 5.0119139 171.82087 171.82087 547.70339 -147.89383 115.65306 2.2927687 794.22782 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1815 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10057 ave 10057 max 10057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178758 ave 178758 max 178758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357516 ave 357516 max 357516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357516 Ave neighs/atom = 196.979 Neighbor list builds = 0 Dangerous builds = 0 1815 -7328.29302655338 eV 2.29276871621907 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01