LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63903 3.63903 3.63903 Created orthogonal box = (0 -69.6224 0) to (40.1944 69.6224 6.30298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93032 5.32602 6.30298 Created 1465 atoms create_atoms CPU = 0.000878096 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93032 5.32602 6.30298 Created 1465 atoms create_atoms CPU = 0.000780106 secs 1465 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2908 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9880.1154 0 -9880.1154 3856.8314 88 0 -9922.8659 0 -9922.8659 -6106.2292 Loop time of 1.93401 on 1 procs for 88 steps with 2908 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9880.11542701 -9922.85645179 -9922.86587069 Force two-norm initial, final = 58.9454 0.247373 Force max component initial, final = 13.9229 0.0340752 Final line search alpha, max atom move = 0.667479 0.0227444 Iterations, force evaluations = 88 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8389 | 1.8389 | 1.8389 | 0.0 | 95.08 Neigh | 0.069186 | 0.069186 | 0.069186 | 0.0 | 3.58 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0103 | | | 0.53 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13660 ave 13660 max 13660 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: 510286 ave 510286 max 510286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510286 Ave neighs/atom = 175.477 Neighbor list builds = 5 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -9922.8659 0 -9922.8659 -6106.2292 35276.919 90 0 -9922.9625 0 -9922.9625 -2808.8678 35194.969 Loop time of 0.052387 on 1 procs for 2 steps with 2908 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9922.86587069 -9922.95843699 -9922.96250847 Force two-norm initial, final = 117.602 4.89932 Force max component initial, final = 89.044 4.41629 Final line search alpha, max atom move = 4.71974e-05 0.000208437 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050926 | 0.050926 | 0.050926 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0011 | | | 2.10 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13671 ave 13671 max 13671 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: 510350 ave 510350 max 510350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510350 Ave neighs/atom = 175.499 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9922.9625 0 -9922.9625 -2808.8678 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13674 ave 13674 max 13674 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: 510494 ave 510494 max 510494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510494 Ave neighs/atom = 175.548 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) = 10.4 | 10.4 | 10.4 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 -9922.9625 -9922.9625 40.141522 139.24476 6.2966259 -2808.8678 -2808.8678 -95.722806 -8531.7197 200.83924 2.2252433 1130.426 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2908 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 | | 2.146e-06 | | |100.00 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13674 ave 13674 max 13674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255247 ave 255247 max 255247 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510494 ave 510494 max 510494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510494 Ave neighs/atom = 175.548 Neighbor list builds = 0 Dangerous builds = 0 2908 -9922.96250846516 eV 2.22524326673873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02