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 = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -63.3712 0) to (44.8077 63.3712 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.085 5.86738 4.97863 Created 1299 atoms create_atoms CPU = 0.00207591 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.085 5.86738 4.97863 Created 1299 atoms create_atoms CPU = 0.00197005 secs 1299 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 16 43 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 2579 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 16 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14820.681 0 -14820.681 4148.42 315 0 -14913.347 0 -14913.347 5227.1345 Loop time of 216.386 on 1 procs for 315 steps with 2579 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14820.6809864 -14913.3327818 -14913.3468384 Force two-norm initial, final = 45.0689 0.424989 Force max component initial, final = 7.24552 0.0949891 Final line search alpha, max atom move = 0.674765 0.0640953 Iterations, force evaluations = 315 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.2 | 216.2 | 216.2 | 0.0 | 99.91 Neigh | 0.075263 | 0.075263 | 0.075263 | 0.0 | 0.03 Comm | 0.063661 | 0.063661 | 0.063661 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04565 | | | 0.02 Nlocal: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9861 ave 9861 max 9861 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: 192692 ave 192692 max 192692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192692 Ave neighs/atom = 74.7158 Neighbor list builds = 12 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 : 315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315 0 -14913.347 0 -14913.347 5227.1345 28273.836 320 0 -14914.041 0 -14914.041 -3799.5234 28388.635 Loop time of 2.38228 on 1 procs for 5 steps with 2579 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14913.3468384 -14914.0271697 -14914.0411529 Force two-norm initial, final = 324.334 0.826628 Force max component initial, final = 317.066 0.447266 Final line search alpha, max atom move = 3.67235e-05 1.64252e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3801 | 2.3801 | 2.3801 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001673 | | | 0.07 Nlocal: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9854 ave 9854 max 9854 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: 192736 ave 192736 max 192736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192736 Ave neighs/atom = 74.7328 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 16 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14914.041 0 -14914.041 -3799.5234 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2579 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: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9854 ave 9854 max 9854 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: 190330 ave 190330 max 190330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190330 Ave neighs/atom = 73.7999 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) = 5.465 | 5.465 | 5.465 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 -14914.041 -14914.041 45.00959 126.74237 4.9764268 -3799.5234 -3799.5234 -25.356172 -11349.683 -23.531318 2.2456454 7651.8033 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2579 atoms 139.8% 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: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9854 ave 9854 max 9854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95165 ave 95165 max 95165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190330 ave 190330 max 190330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190330 Ave neighs/atom = 73.7999 Neighbor list builds = 0 Dangerous builds = 0 2579 -6313.58822995155 eV 2.24564544232376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:40