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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -65.163620 0.0000000) to (46.075078 65.163620 5.1194531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2571094 6.0333334 5.1194531 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2571094 6.0333334 5.1194531 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2580 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.112 | 6.112 | 6.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9058.46 0 -9058.46 6065.3438 72 0 -9113.838 0 -9113.838 -2652.0714 Loop time of 9.88415 on 1 procs for 72 steps with 2580 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9058.45999787325 -9113.83050405277 -9113.83796765734 Force two-norm initial, final = 60.345859 0.24395129 Force max component initial, final = 12.355211 0.043361104 Final line search alpha, max atom move = 1.0000000 0.043361104 Iterations, force evaluations = 72 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.857 | 9.857 | 9.857 | 0.0 | 99.73 Neigh | 0.0093086 | 0.0093086 | 0.0093086 | 0.0 | 0.09 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007656 | | | 0.08 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10426.0 ave 10426 max 10426 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: 341944.0 ave 341944 max 341944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341944 Ave neighs/atom = 132.53643 Neighbor list builds = 1 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.112 | 6.112 | 6.112 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -9113.838 0 -9113.838 -2652.0714 30741.486 74 0 -9113.8614 0 -9113.8614 -976.75308 30704.053 Loop time of 0.372759 on 1 procs for 2 steps with 2580 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 = -9113.83796765733 -9113.86105106334 -9113.86135839214 Force two-norm initial, final = 53.011676 0.25487241 Force max component initial, final = 40.963734 0.054540971 Final line search alpha, max atom move = 0.00034174288 1.8638989e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37133 | 0.37133 | 0.37133 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001121 | | | 0.30 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10419.0 ave 10419 max 10419 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: 342968.0 ave 342968 max 342968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342968 Ave neighs/atom = 132.93333 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.250 | 6.250 | 6.250 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9113.8614 0 -9113.8614 -976.75308 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2580 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10419.0 ave 10419 max 10419 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: 343000.0 ave 343000 max 343000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343000 Ave neighs/atom = 132.94574 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) = 6.250 | 6.250 | 6.250 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 -9113.8614 -9113.8614 46.054705 130.32724 5.1154813 -976.75308 -976.75308 -2.6349821 -2924.7804 -2.8438091 2.404533 1309.8976 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2580 atoms 260.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10419.0 ave 10419 max 10419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171500.0 ave 171500 max 171500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343000.0 ave 343000 max 343000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343000 Ave neighs/atom = 132.94574 Neighbor list builds = 0 Dangerous builds = 0 2580 -9113.86135839214 eV 2.40453301511667 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10