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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -60.5376 0) to (30.2671 60.5376 3.51847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90817 4.90817 3.51847 Created 594 atoms create_atoms CPU = 0.000355959 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90817 4.90817 3.51847 Created 594 atoms create_atoms CPU = 0.000256062 secs 594 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 = 8 31 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 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 = 8 31 1 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5068.9349 0 -5068.9349 15169.496 48 0 -5113.8416 0 -5113.8416 -3073.1779 Loop time of 0.415889 on 1 procs for 48 steps with 1180 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 = -5068.93485276 -5113.83664792 -5113.84158324 Force two-norm initial, final = 51.1931 0.252965 Force max component initial, final = 15.6248 0.0574803 Final line search alpha, max atom move = 0.539909 0.0310341 Iterations, force evaluations = 48 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40249 | 0.40249 | 0.40249 | 0.0 | 96.78 Neigh | 0.0059979 | 0.0059979 | 0.0059979 | 0.0 | 1.44 Comm | 0.0050223 | 0.0050223 | 0.0050223 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002376 | | | 0.57 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10052 ave 10052 max 10052 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: 234352 ave 234352 max 234352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234352 Ave neighs/atom = 198.603 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -5113.8416 0 -5113.8416 -3073.1779 12893.779 50 0 -5113.8678 0 -5113.8678 -104.74608 12873.338 Loop time of 0.026078 on 1 procs for 2 steps with 1180 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 = -5113.84158324 -5113.86639778 -5113.86777092 Force two-norm initial, final = 41.5986 1.52781 Force max component initial, final = 36.2054 1.0878 Final line search alpha, max atom move = 0.000254003 0.000276305 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025172 | 0.025172 | 0.025172 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006585 | | | 2.53 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10054 ave 10054 max 10054 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: 234612 ave 234612 max 234612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234612 Ave neighs/atom = 198.824 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 = 8 31 1 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) = 5.615 | 5.615 | 5.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5113.8678 0 -5113.8678 -104.74608 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10059 ave 10059 max 10059 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: 234656 ave 234656 max 234656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234656 Ave neighs/atom = 198.861 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) = 5.615 | 5.615 | 5.615 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 -5113.8678 -5113.8678 30.225691 121.07529 3.517705 -104.74608 -104.74608 129.16133 -578.75459 135.35503 2.1972504 267.04809 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10059 ave 10059 max 10059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117328 ave 117328 max 117328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234656 ave 234656 max 234656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234656 Ave neighs/atom = 198.861 Neighbor list builds = 0 Dangerous builds = 0 1180 -5113.8677709166 eV 2.19725040505142 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00