LAMMPS (24 Dec 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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -53.500917 0.0000000) to (43.680364 53.500917 8.8549365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3852504 5.1298783 5.9032910 Created 1758 atoms create_atoms CPU = 0.001 seconds 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3852504 5.1298783 5.9032910 Created 1758 atoms create_atoms CPU = 0.004 seconds 1758 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 31 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.552 | 6.552 | 6.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12143.609 0 -12143.609 4014.7208 55 0 -12224.006 0 -12224.006 -6117.4968 Loop time of 12.1806 on 1 procs for 55 steps with 3472 atoms 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12143.6087102277 -12223.9944039781 -12224.0063699074 Force two-norm initial, final = 51.352417 0.37859051 Force max component initial, final = 6.9322482 0.072433950 Final line search alpha, max atom move = 1.0000000 0.072433950 Iterations, force evaluations = 55 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 99.61 Neigh | 0.0144 | 0.0144 | 0.0144 | 0.0 | 0.12 Comm | 0.00639 | 0.00639 | 0.00639 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02706 | | | 0.22 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9852.00 ave 9852 max 9852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458870.0 ave 458870 max 458870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458870 Ave neighs/atom = 132.16302 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.552 | 6.552 | 6.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -12224.006 0 -12224.006 -6117.4968 41386.902 58 0 -12224.184 0 -12224.184 -2038.2277 41265.298 Loop time of 0.636866 on 1 procs for 3 steps with 3472 atoms 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12224.0063699073 -12224.1830440398 -12224.1840050102 Force two-norm initial, final = 168.74780 0.41510977 Force max component initial, final = 125.37382 0.082224924 Final line search alpha, max atom move = 0.00017667438 1.4527038e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63513 | 0.63513 | 0.63513 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003302 | 0.0003302 | 0.0003302 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001407 | | | 0.22 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9853.00 ave 9853 max 9853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458938.0 ave 458938 max 458938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458938 Ave neighs/atom = 132.18260 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.690 | 6.690 | 6.690 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12224.184 0 -12224.184 -2038.2277 Loop time of 2e-06 on 1 procs for 0 steps with 3472 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9853.00 ave 9853 max 9853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459072.0 ave 459072 max 459072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459072 Ave neighs/atom = 132.22120 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) = 6.690 | 6.690 | 6.690 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 -12224.184 -12224.184 43.602535 107.00183 8.8446779 -2038.2277 -2038.2277 -2.1678331 -6109.6486 -2.8666349 2.2650718 1752.3731 Loop time of 2.4e-06 on 1 procs for 0 steps with 3472 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9853.00 ave 9853 max 9853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229536.0 ave 229536 max 229536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459072.0 ave 459072 max 459072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459072 Ave neighs/atom = 132.22120 Neighbor list builds = 0 Dangerous builds = 0 3472 -12224.1840050102 eV 2.26507182791772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13