LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -79.7738 0) to (39.8849 79.7738 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3454 5.3454 4.0497 Created 777 atoms create_atoms CPU = 0.000366211 secs 777 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3454 5.3454 4.0497 Created 777 atoms create_atoms CPU = 0.00022006 secs 777 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 42 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1542 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5157.7303 0 -5157.7303 5036.4753 434 0 -5186.5166 0 -5186.5166 -835.62405 Loop time of 3.14344 on 1 procs for 434 steps with 1542 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 = -5157.73032809 -5186.51660054 -5186.51660054 Force two-norm initial, final = 48.7614 2.38656e-05 Force max component initial, final = 13.3825 4.58916e-06 Final line search alpha, max atom move = 1 4.58916e-06 Iterations, force evaluations = 434 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0578 | 3.0578 | 3.0578 | 0.0 | 97.28 Neigh | 0.012565 | 0.012565 | 0.012565 | 0.0 | 0.40 Comm | 0.04546 | 0.04546 | 0.04546 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0276 | | | 0.88 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9989 ave 9989 max 9989 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: 197248 ave 197248 max 197248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197248 Ave neighs/atom = 127.917 Neighbor list builds = 3 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 : 434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 434 0 -5186.5166 0 -5186.5166 -835.62405 25770.404 1434 0 -5186.5266 0 -5186.5266 164.05844 25741.283 Loop time of 7.58675 on 1 procs for 1000 steps with 1542 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5186.51660054 -5186.52661304 -5186.52661304 Force two-norm initial, final = 24.7715 0.00162323 Force max component initial, final = 19.0402 0.00122256 Final line search alpha, max atom move = 0.566398 0.000692457 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1489 | 7.1489 | 7.1489 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097184 | 0.097184 | 0.097184 | 0.0 | 1.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3407 | | | 4.49 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9619 ave 9619 max 9619 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: 200716 ave 200716 max 200716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200716 Ave neighs/atom = 130.166 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.663 | 5.663 | 5.663 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5186.5266 0 -5186.5266 164.05844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9667 ave 9667 max 9667 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: 201084 ave 201084 max 201084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201084 Ave neighs/atom = 130.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.663 | 5.663 | 5.663 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 -5186.5266 -5186.5266 39.851981 159.54764 4.0484602 164.05844 164.05844 -0.076031357 492.28929 -0.037946053 2.6126544 740.47714 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1542 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 | | 1.192e-06 | | |100.00 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9667 ave 9667 max 9667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100542 ave 100542 max 100542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201084 ave 201084 max 201084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201084 Ave neighs/atom = 130.405 Neighbor list builds = 0 Dangerous builds = 0 1542 -5186.52661303805 eV 2.61265444065379 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10