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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -37.3122 0) to (32.3102 37.3122 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79926 5.73978 6.33654 Created 630 atoms create_atoms CPU = 0.000406981 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79926 5.73978 6.33654 Created 629 atoms create_atoms CPU = 0.000270128 secs 629 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1228 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.055 | 5.055 | 5.055 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4722.11 0 -4722.11 60.586044 424 0 -4810.2334 0 -4810.2334 -65424.235 Loop time of 2.8748 on 1 procs for 424 steps with 1228 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4722.10995728 -4810.2294611 -4810.2333538 Force two-norm initial, final = 29.2563 0.198888 Force max component initial, final = 6.22405 0.0384648 Final line search alpha, max atom move = 1 0.0384648 Iterations, force evaluations = 424 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.792 | 2.792 | 2.792 | 0.0 | 97.12 Neigh | 0.028887 | 0.028887 | 0.028887 | 0.0 | 1.00 Comm | 0.031567 | 0.031567 | 0.031567 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02239 | | | 0.78 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5803 ave 5803 max 5803 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: 164592 ave 164592 max 164592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164592 Ave neighs/atom = 134.033 Neighbor list builds = 7 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 : 424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.055 | 5.055 | 5.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 424 0 -4810.2334 0 -4810.2334 -65424.235 15278.21 464 0 -4826.9107 0 -4826.9107 -10755.936 14647.28 Loop time of 0.160962 on 1 procs for 40 steps with 1228 atoms 105.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4810.2333538 -4826.9068081 -4826.91074549 Force two-norm initial, final = 905.338 9.57775 Force max component initial, final = 802.202 6.95675 Final line search alpha, max atom move = 0.00127763 0.00888816 Iterations, force evaluations = 40 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14955 | 0.14955 | 0.14955 | 0.0 | 92.91 Neigh | 0.004806 | 0.004806 | 0.004806 | 0.0 | 2.99 Comm | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005146 | | | 3.20 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 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: 171786 ave 171786 max 171786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171786 Ave neighs/atom = 139.891 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.193 | 5.193 | 5.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4826.9107 0 -4826.9107 -10755.936 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 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: 171752 ave 171752 max 171752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171752 Ave neighs/atom = 139.863 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) = 5.193 | 5.193 | 5.193 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 -4826.9107 -4826.9107 31.130459 74.624427 6.3050776 -10755.936 -10755.936 -619.34023 -32405.645 757.17736 2.2377662 3551.3736 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1228 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 | | 2.146e-06 | | |100.00 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85876 ave 85876 max 85876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171752 ave 171752 max 171752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171752 Ave neighs/atom = 139.863 Neighbor list builds = 0 Dangerous builds = 0 1228 -4826.91074549204 eV 2.23776615449587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03