LAMMPS (24 Dec 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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -50.279177 0.0000000) to (35.550258 50.279177 4.9780318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5765110 4.4360873 4.9780318 Created 824 atoms create_atoms CPU = 0.001 seconds 824 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5765110 4.4360873 4.9780318 Created 824 atoms create_atoms CPU = 0.000 seconds 824 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 34 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1632 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.118 | 5.118 | 5.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7150.7817 0 -7150.7817 28474.65 40 0 -7236.5955 0 -7236.5955 7587.5428 Loop time of 2.16582 on 1 procs for 40 steps with 1632 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 = -7150.78173314392 -7236.58835509285 -7236.59553467653 Force two-norm initial, final = 83.049385 0.28441570 Force max component initial, final = 11.933675 0.032371020 Final line search alpha, max atom move = 1.0000000 0.032371020 Iterations, force evaluations = 40 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1598 | 2.1598 | 2.1598 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033481 | 0.0033481 | 0.0033481 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002704 | | | 0.12 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334.00 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127808.0 ave 127808 max 127808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127808 Ave neighs/atom = 78.313725 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.118 | 5.118 | 5.118 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -7236.5955 0 -7236.5955 7587.5428 17795.843 43 0 -7236.7262 0 -7236.7262 1367.628 17854.443 Loop time of 0.140749 on 1 procs for 3 steps with 1632 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 = -7236.59553467654 -7236.72587007293 -7236.72621491265 Force two-norm initial, final = 109.24393 0.30766056 Force max component initial, final = 89.045065 0.032550531 Final line search alpha, max atom move = 0.00028098666 9.1462651e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13987 | 0.13987 | 0.13987 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000195 | 0.000195 | 0.000195 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000681 | | | 0.48 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299.00 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127808.0 ave 127808 max 127808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127808 Ave neighs/atom = 78.313725 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.255 | 5.255 | 5.255 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7236.7262 0 -7236.7262 1367.628 Loop time of 1.9e-06 on 1 procs for 0 steps with 1632 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292.00 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127648.0 ave 127648 max 127648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127648 Ave neighs/atom = 78.215686 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) = 5.255 | 5.255 | 5.255 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 -7236.7262 -7236.7262 35.624455 100.55835 4.9840217 1367.628 1367.628 0.099123937 4101.846 0.93875794 2.3375794 736.26762 Loop time of 1.9e-06 on 1 procs for 0 steps with 1632 atoms 210.5% 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 | | 1.9e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292.00 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63824.0 ave 63824 max 63824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127648.0 ave 127648 max 127648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127648 Ave neighs/atom = 78.215686 Neighbor list builds = 0 Dangerous builds = 0 1632 -7236.72621491265 eV 2.33757937795766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02