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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -40.7073 0) to (19.9406 40.7073 8.91773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3175 4.88444 5.94515 Created 612 atoms create_atoms CPU = 0.000345945 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3175 4.88444 5.94515 Created 612 atoms create_atoms CPU = 0.000221968 secs 612 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 1176 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.938 | 5.938 | 5.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3809.7832 0 -3809.7832 -7167.7322 53 0 -3829.0988 0 -3829.0988 -20815.832 Loop time of 1.58296 on 1 procs for 53 steps with 1176 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 = -3809.78323867 -3829.09582118 -3829.09877116 Force two-norm initial, final = 8.02654 0.143716 Force max component initial, final = 1.35391 0.00758554 Final line search alpha, max atom move = 1 0.00758554 Iterations, force evaluations = 53 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 99.20 Neigh | 0.006737 | 0.006737 | 0.006737 | 0.0 | 0.43 Comm | 0.0038671 | 0.0038671 | 0.0038671 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002136 | | | 0.13 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7685 ave 7685 max 7685 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: 371352 ave 371352 max 371352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371352 Ave neighs/atom = 315.776 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -3829.0988 0 -3829.0988 -20815.832 14477.563 60 0 -3830.1137 0 -3830.1137 -3501.8629 14309.614 Loop time of 0.133866 on 1 procs for 7 steps with 1176 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 = -3829.09877116 -3830.11029734 -3830.11372622 Force two-norm initial, final = 246.111 5.51906 Force max component initial, final = 178.945 5.49848 Final line search alpha, max atom move = 8.19582e-05 0.000450646 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13263 | 0.13263 | 0.13263 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009215 | | | 0.69 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7714 ave 7714 max 7714 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: 371496 ave 371496 max 371496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371496 Ave neighs/atom = 315.898 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3830.1137 0 -3830.1137 -3501.8629 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 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: 371904 ave 371904 max 371904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371904 Ave neighs/atom = 316.245 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) = 6.079 | 6.079 | 6.079 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 -3830.1137 -3830.1137 19.809881 81.414601 8.872454 -3501.8629 -3501.8629 -42.560943 -11075.54 612.51259 2.2975803 662.57678 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185952 ave 185952 max 185952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371904 ave 371904 max 371904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371904 Ave neighs/atom = 316.245 Neighbor list builds = 0 Dangerous builds = 0 1176 -3830.11372622273 eV 2.29758034387687 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01