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 = 2.57518 2.57518 2.57518 Created orthogonal box = (0 -27.0113 0) to (33.0788 27.0113 6.30788) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.21003 3.92854 4.20525 Created 1324 atoms create_atoms CPU = 0.000633001 secs 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.21003 3.92854 4.20525 Created 1324 atoms create_atoms CPU = 0.00049901 secs 1324 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 12 19 3 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 2590 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 6.909 | 6.909 | 6.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -478330.89 0 -478330.89 -5353521.1 412 0 -1.4632623e+10 0 -1.4632623e+10 1.3149045e+11 Loop time of 491.083 on 1 procs for 412 steps with 2590 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -478330.892224 -14632621711 -14632623216.2 Force two-norm initial, final = 3786.32 2.98134e+08 Force max component initial, final = 349.061 8.36145e+07 Final line search alpha, max atom move = 1.47721e-17 1.23516e-09 Iterations, force evaluations = 412 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.74 | 490.74 | 490.74 | 0.0 | 99.93 Neigh | 0.26072 | 0.26072 | 0.26072 | 0.0 | 0.05 Comm | 0.041026 | 0.041026 | 0.041026 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03849 | | | 0.01 Nlocal: 2590 ave 2590 max 2590 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: 491284 ave 491284 max 491284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491284 Ave neighs/atom = 189.685 Neighbor list builds = 21 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.909 | 6.909 | 6.909 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412 0 -1.4632623e+10 0 -1.4632623e+10 1.3149045e+11 11272.213 466 0 -1.4673933e+10 0 -1.4673933e+10 5.911591e+10 11855.69 Loop time of 44.8823 on 1 procs for 54 steps with 2590 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14632623216.2 -14673923512.9 -14673933023.1 Force two-norm initial, final = 1.16239e+09 4.98259e+08 Force max component initial, final = 1.03785e+09 4.07884e+08 Final line search alpha, max atom move = 3.8299e-14 1.56216e-05 Iterations, force evaluations = 54 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.851 | 44.851 | 44.851 | 0.0 | 99.93 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 0.03 Comm | 0.0034544 | 0.0034544 | 0.0034544 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01503 | | | 0.03 Nlocal: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9545 ave 9545 max 9545 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: 466840 ave 466840 max 466840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466840 Ave neighs/atom = 180.247 Neighbor list builds = 1 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 13 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 6.664 | 6.664 | 6.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4673933e+10 0 -1.4673933e+10 5.911591e+10 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2590 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: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9486 ave 9486 max 9486 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: 463692 ave 463692 max 463692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463692 Ave neighs/atom = 179.032 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) = 6.664 | 6.664 | 6.664 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 -1.4673933e+10 -1.4673933e+10 34.803563 54.022626 6.305615 5.911591e+10 5.911591e+10 5.7995452e+10 1.2067231e+11 -1.3200333e+09 1.0391308e-11 1816.9438 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2590 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: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9486 ave 9486 max 9486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231846 ave 231846 max 231846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463692 ave 463692 max 463692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463692 Ave neighs/atom = 179.032 Neighbor list builds = 0 Dangerous builds = 0 2590 -14673933081.9208 eV 1.0391308091963e-11 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:08:58