LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -81.8218 0) to (81.8179 81.8218 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63591 5.63591 3.98756 Created 1686 atoms create_atoms CPU = 0.000386953 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63591 5.63591 3.98756 Created 1686 atoms create_atoms CPU = 0.000277042 secs 1686 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 = 21 41 1 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 38 atoms, new total = 3334 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 = 21 41 1 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) = 10.58 | 10.58 | 10.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11236.793 0 -11236.793 -548.0482 514 0 -11282.557 0 -11282.557 -8152.6052 Loop time of 9.23633 on 1 procs for 514 steps with 3334 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11236.792812 -11282.5568732 -11282.5568732 Force two-norm initial, final = 22.7298 5.70803e-06 Force max component initial, final = 4.32723 4.46862e-07 Final line search alpha, max atom move = 1 4.46862e-07 Iterations, force evaluations = 514 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9973 | 8.9973 | 8.9973 | 0.0 | 97.41 Neigh | 0.069087 | 0.069087 | 0.069087 | 0.0 | 0.75 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06629 | | | 0.72 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18511 ave 18511 max 18511 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: 458636 ave 458636 max 458636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458636 Ave neighs/atom = 137.563 Neighbor list builds = 6 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 : 514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.58 | 10.58 | 10.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 514 0 -11282.557 0 -11282.557 -8152.6052 53389.33 1514 0 -11283.354 0 -11283.354 -2190.2215 53042.708 Loop time of 21.6949 on 1 procs for 1000 steps with 3334 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11282.5568732 -11283.3536098 -11283.3536098 Force two-norm initial, final = 293.063 0.000836685 Force max component initial, final = 238.08 0.000303347 Final line search alpha, max atom move = 0.15765 4.78228e-05 Iterations, force evaluations = 1000 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21624 | 0.21624 | 0.21624 | 0.0 | 1.00 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7806 | | | 3.60 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18511 ave 18511 max 18511 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: 458624 ave 458624 max 458624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458624 Ave neighs/atom = 137.56 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 21 41 1 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) = 10.1 | 10.1 | 10.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11283.354 0 -11283.354 -2190.2215 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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 | | 9.537e-07 | | |100.00 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18511 ave 18511 max 18511 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: 458364 ave 458364 max 458364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458364 Ave neighs/atom = 137.482 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.1 | 10.1 | 10.1 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 -11283.354 -11283.354 81.865489 163.6437 3.959365 -2190.2215 -2190.2215 0.0091680578 -6570.6662 -0.007408246 2.5628772 320.21441 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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 | | 9.537e-07 | | |100.00 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18511 ave 18511 max 18511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229182 ave 229182 max 229182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458364 ave 458364 max 458364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458364 Ave neighs/atom = 137.482 Neighbor list builds = 0 Dangerous builds = 0 3334 -5248.81360980803 eV 2.56287720096058 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31