LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -58.5991 0) to (20.7166 58.5991 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64999 4.43905 5.10008 Created 530 atoms create_atoms CPU = 0.000633001 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64999 4.43905 5.10008 Created 530 atoms create_atoms CPU = 0.000447035 secs 530 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 20 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.136 | 7.136 | 7.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4338.306 0 -4338.306 18845.532 52 0 -4402.9991 0 -4402.9991 -1066.3139 Loop time of 2.2887 on 1 procs for 52 steps with 1052 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4338.30602348 -4402.99532243 -4402.99912794 Force two-norm initial, final = 68.5804 0.274974 Force max component initial, final = 17.9531 0.0355867 Final line search alpha, max atom move = 1 0.0355867 Iterations, force evaluations = 52 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2733 | 2.2733 | 2.2733 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011499 | 0.011499 | 0.011499 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003923 | | | 0.17 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 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: 654696 ave 654696 max 654696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654696 Ave neighs/atom = 622.335 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.136 | 7.136 | 7.136 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4402.9991 0 -4402.9991 -1066.3139 12382.751 54 0 -4403.0127 0 -4403.0127 -2033.0794 12389.742 Loop time of 0.128387 on 1 procs for 2 steps with 1052 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4402.99912794 -4403.01261337 -4403.01272799 Force two-norm initial, final = 25.704 0.279092 Force max component initial, final = 24.4432 0.0342764 Final line search alpha, max atom move = 0.000412481 1.41384e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12645 | 0.12645 | 0.12645 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00136 | | | 1.06 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 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: 648876 ave 648876 max 648876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648876 Ave neighs/atom = 616.802 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.273 | 7.273 | 7.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4403.0127 0 -4403.0127 -2033.0794 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 atoms 419.4% 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 | | 9.537e-07 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 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: 648444 ave 648444 max 648444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648444 Ave neighs/atom = 616.392 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) = 7.273 | 7.273 | 7.273 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 -4403.0127 -4403.0127 20.736918 117.19818 5.0979691 -2033.0794 -2033.0794 0.10427727 -6102.3377 2.9951591 2.3639509 242.62457 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1052 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 | | 1.907e-06 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324222 ave 324222 max 324222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 648444 ave 648444 max 648444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648444 Ave neighs/atom = 616.392 Neighbor list builds = 0 Dangerous builds = 0 1052 -4403.01272798552 eV 2.36395087451761 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02