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 = 2.86 2.86 2.86 Created orthogonal box = (0 -43.1879 0) to (30.5364 43.1879 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82154 4.16698 4.04465 Created 458 atoms create_atoms CPU = 0.000374079 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82154 4.16698 4.04465 Created 458 atoms create_atoms CPU = 0.000240803 secs 458 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 25 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 912 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3709.0865 0 -3709.0865 70068.922 131 0 -3971.4686 0 -3971.4686 71820.761 Loop time of 0.593289 on 1 procs for 131 steps with 912 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3709.08649991 -3971.46499562 -3971.46857857 Force two-norm initial, final = 245.252 0.350018 Force max component initial, final = 69.8099 0.0852512 Final line search alpha, max atom move = 0.341045 0.0290745 Iterations, force evaluations = 131 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5764 | 0.5764 | 0.5764 | 0.0 | 97.15 Neigh | 0.0036008 | 0.0036008 | 0.0036008 | 0.0 | 0.61 Comm | 0.0081518 | 0.0081518 | 0.0081518 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005134 | | | 0.87 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 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: 122256 ave 122256 max 122256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122256 Ave neighs/atom = 134.053 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -3971.4686 0 -3971.4686 71820.761 10668.201 155 0 -3981.6729 0 -3981.6729 -5993.9233 11012.856 Loop time of 0.0972049 on 1 procs for 24 steps with 912 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3971.46857857 -3981.67107665 -3981.67287424 Force two-norm initial, final = 833.022 6.76916 Force max component initial, final = 641.885 3.73293 Final line search alpha, max atom move = 0.00013754 0.000513428 Iterations, force evaluations = 24 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09204 | 0.09204 | 0.09204 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004039 | | | 4.16 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 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: 122188 ave 122188 max 122188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122188 Ave neighs/atom = 133.978 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3981.6729 0 -3981.6729 -5993.9233 Loop time of 9.53674e-07 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 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: 114300 ave 114300 max 114300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114300 Ave neighs/atom = 125.329 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) = 5.11 | 5.11 | 5.11 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 -3981.6729 -3981.6729 30.922481 86.375791 4.1231923 -5993.9233 -5993.9233 -549.94073 -16989.593 -442.23604 2.3614115 5358.4517 Loop time of 9.53674e-07 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57150 ave 57150 max 57150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114300 ave 114300 max 114300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114300 Ave neighs/atom = 125.329 Neighbor list builds = 0 Dangerous builds = 0 912 -3981.67287423862 eV 2.36141145065182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00