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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -53.498 0) to (43.678 53.498 8.85445) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38495 5.1296 5.90297 Created 1757 atoms create_atoms CPU = 0.000450134 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38495 5.1296 5.90297 Created 1757 atoms create_atoms CPU = 0.000349045 secs 1757 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 3472 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 15.38 | 15.38 | 15.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12197.073 0 -12197.073 1158.1068 50 0 -12248.437 0 -12248.437 -7986.4082 Loop time of 3.60931 on 1 procs for 50 steps with 3472 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12197.0730434 -12248.4258229 -12248.4371373 Force two-norm initial, final = 39.8699 0.280104 Force max component initial, final = 5.53056 0.0219983 Final line search alpha, max atom move = 1 0.0219983 Iterations, force evaluations = 50 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5499 | 3.5499 | 3.5499 | 0.0 | 98.35 Neigh | 0.040293 | 0.040293 | 0.040293 | 0.0 | 1.12 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007025 | | | 0.19 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18223 ave 18223 max 18223 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: 1.59057e+06 ave 1.59057e+06 max 1.59057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590570 Ave neighs/atom = 458.113 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.39 | 15.39 | 15.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -12248.437 0 -12248.437 -7986.4082 41380.053 54 0 -12248.851 0 -12248.851 -1859.6617 41189.494 Loop time of 0.305362 on 1 procs for 4 steps with 3472 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12248.4371373 -12248.850101 -12248.8510355 Force two-norm initial, final = 252.2 0.32508 Force max component initial, final = 183.573 0.0461589 Final line search alpha, max atom move = 0.00017964 8.292e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30192 | 0.30192 | 0.30192 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002586 | | | 0.85 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18578 ave 18578 max 18578 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: 1.58996e+06 ave 1.58996e+06 max 1.58996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589964 Ave neighs/atom = 457.939 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 14.91 | 14.91 | 14.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12248.851 0 -12248.851 -1859.6617 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 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: 1.59167e+06 ave 1.59167e+06 max 1.59167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591672 Ave neighs/atom = 458.431 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) = 14.91 | 14.91 | 14.91 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 -12248.851 -12248.851 43.561564 106.99593 8.8372213 -1859.6617 -1859.6617 -1.5214416 -5575.6717 -1.7919836 2.2556785 1437.7841 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795836 ave 795836 max 795836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59167e+06 ave 1.59167e+06 max 1.59167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591672 Ave neighs/atom = 458.431 Neighbor list builds = 0 Dangerous builds = 0 3472 -12248.8510354687 eV 2.25567850205369 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04