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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -41.9774 0) to (29.6799 41.9774 5.16661) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29574 5.72369 5.16661 Created 532 atoms create_atoms CPU = 0.00089407 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29574 5.72369 5.16661 Created 532 atoms create_atoms CPU = 0.00070715 secs 532 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 20 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.426 | 5.426 | 5.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3359.1685 0 -3359.1685 9488.9492 57 0 -3416.8523 0 -3416.8523 -10364.324 Loop time of 0.691297 on 1 procs for 57 steps with 1048 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3359.16851894 -3416.84894266 -3416.85233021 Force two-norm initial, final = 55.1037 0.204575 Force max component initial, final = 9.65724 0.0192799 Final line search alpha, max atom move = 1 0.0192799 Iterations, force evaluations = 57 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67136 | 0.67136 | 0.67136 | 0.0 | 97.12 Neigh | 0.007185 | 0.007185 | 0.007185 | 0.0 | 1.04 Comm | 0.0069616 | 0.0069616 | 0.0069616 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005792 | | | 0.84 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7501 ave 7501 max 7501 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: 234848 ave 234848 max 234848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234848 Ave neighs/atom = 224.092 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3416.8523 0 -3416.8523 -10364.324 12873.998 63 0 -3417.1045 0 -3417.1045 -4278.599 12812.009 Loop time of 0.0742352 on 1 procs for 6 steps with 1048 atoms 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3416.85233021 -3417.10436757 -3417.10454047 Force two-norm initial, final = 102.371 0.398458 Force max component initial, final = 101.291 0.177079 Final line search alpha, max atom move = 0.000344023 6.09193e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071532 | 0.071532 | 0.071532 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002111 | | | 2.84 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7541 ave 7541 max 7541 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: 234784 ave 234784 max 234784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234784 Ave neighs/atom = 224.031 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3417.1045 0 -3417.1045 -4278.599 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 atoms 314.6% 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7541 ave 7541 max 7541 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: 235048 ave 235048 max 235048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235048 Ave neighs/atom = 224.282 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) = 5.567 | 5.567 | 5.567 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 -3417.1045 -3417.1045 29.683964 83.954762 5.1410284 -4278.599 -4278.599 -22.147246 -12833.54 19.889702 2.4048493 760.67292 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7541 ave 7541 max 7541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117524 ave 117524 max 117524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235048 ave 235048 max 235048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235048 Ave neighs/atom = 224.282 Neighbor list builds = 0 Dangerous builds = 0 1048 -3417.1045404679 eV 2.40484929502011 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00