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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -75.3421 0) to (75.3381 75.3421 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66124 5.66124 4.0502 Created 1386 atoms create_atoms CPU = 0.000370026 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66124 5.66124 4.0502 Created 1386 atoms create_atoms CPU = 0.00023818 secs 1386 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 18 36 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2738 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 18 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9770.108 0 -9770.108 -1756.4263 138 0 -9791.6948 0 -9791.6948 -4067.9092 Loop time of 2.47004 on 1 procs for 138 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9770.10795589 -9791.69480289 -9791.69480289 Force two-norm initial, final = 13.4195 0.0149823 Force max component initial, final = 2.49384 0.00313909 Final line search alpha, max atom move = 3.05176e-05 9.57975e-08 Iterations, force evaluations = 138 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4065 | 2.4065 | 2.4065 | 0.0 | 97.43 Neigh | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.88 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01613 | | | 0.65 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15837 ave 15837 max 15837 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: 382724 ave 382724 max 382724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382724 Ave neighs/atom = 139.782 Neighbor list builds = 2 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -9791.6948 0 -9791.6948 -4067.9092 45978.916 143 0 -9791.9863 0 -9791.9863 -609.10669 45770.168 Loop time of 0.265557 on 1 procs for 5 steps with 2738 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9791.69480289 -9791.98630426 -9791.98630426 Force two-norm initial, final = 157.84 0.150769 Force max component initial, final = 124.465 0.111063 Final line search alpha, max atom move = 5.49553e-07 6.10352e-08 Iterations, force evaluations = 5 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25537 | 0.25537 | 0.25537 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002562 | 0.002562 | 0.002562 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007626 | | | 2.87 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15802 ave 15802 max 15802 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: 382656 ave 382656 max 382656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382656 Ave neighs/atom = 139.757 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 18 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 9.592 | 9.592 | 9.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9791.9863 0 -9791.9863 -609.10669 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2738 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 | | 1.907e-06 | | |100.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15812 ave 15812 max 15812 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: 382796 ave 382796 max 382796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382796 Ave neighs/atom = 139.809 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) = 9.592 | 9.592 | 9.592 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 -9791.9863 -9791.9863 75.25291 150.68424 4.0363738 -609.10669 -609.10669 1.5657473 -1832.7603 3.8744797 2.5518417 842.47236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15812 ave 15812 max 15812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191398 ave 191398 max 191398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382796 ave 382796 max 382796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382796 Ave neighs/atom = 139.809 Neighbor list builds = 0 Dangerous builds = 0 2738 -9791.98630426348 eV 2.55184165037234 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02