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 = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -37.5914 0) to (26.5786 37.5914 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12921 5.93493 4.97863 Created 458 atoms create_atoms CPU = 0.000695944 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12921 5.93493 4.97863 Created 458 atoms create_atoms CPU = 0.000562906 secs 458 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 10 26 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5155.4923 0 -5155.4923 -775.2666 42 0 -5181.9588 0 -5181.9588 -12528.379 Loop time of 13.1517 on 1 procs for 42 steps with 900 atoms 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5155.49233835 -5181.95434206 -5181.95882361 Force two-norm initial, final = 28.512 0.221933 Force max component initial, final = 8.938 0.0375633 Final line search alpha, max atom move = 1 0.0375633 Iterations, force evaluations = 42 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.143 | 13.143 | 13.143 | 0.0 | 99.94 Neigh | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.02 Comm | 0.003582 | 0.003582 | 0.003582 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002532 | | | 0.02 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 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: 69368 ave 69368 max 69368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69368 Ave neighs/atom = 77.0756 Neighbor list builds = 1 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -5181.9588 0 -5181.9588 -12528.379 9948.5804 47 0 -5182.1166 0 -5182.1166 -4225.4424 9906.3392 Loop time of 1.22864 on 1 procs for 5 steps with 900 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5181.95882361 -5182.11660308 -5182.11661087 Force two-norm initial, final = 88.984 0.453669 Force max component initial, final = 77.1004 0.237754 Final line search alpha, max atom move = 0.00339096 0.000806215 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2273 | 1.2273 | 1.2273 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001038 | | | 0.08 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 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: 69444 ave 69444 max 69444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69444 Ave neighs/atom = 77.16 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.702 | 4.702 | 4.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5182.1166 0 -5182.1166 -4225.4424 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 atoms 157.3% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 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: 69472 ave 69472 max 69472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69472 Ave neighs/atom = 77.1911 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) = 4.702 | 4.702 | 4.702 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 -5182.1166 -5182.1166 26.477426 75.182765 4.9764442 -4225.4424 -4225.4424 -30.499645 -12607.392 -38.435635 2.3113561 686.24406 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4329 ave 4329 max 4329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34736 ave 34736 max 34736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69472 ave 69472 max 69472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69472 Ave neighs/atom = 77.1911 Neighbor list builds = 0 Dangerous builds = 0 900 -2180.79531164574 eV 2.31135608657447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15