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 -62.703860 0.0000000) to (25.597266 62.703860 8.8671529) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1433437 5.4340208 5.9114353 Created 1206 atoms create_atoms CPU = 0.001 seconds 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1433437 5.4340208 5.9114353 Created 1206 atoms create_atoms CPU = 0.001 seconds 1206 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 = 8 36 3 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 28 atoms, new total = 2384 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 = 8 36 3 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) = 6.004 | 6.004 | 6.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8389.1509 0 -8389.1509 2235.9206 25 0 -8418.2961 0 -8418.2961 -6285.4907 Loop time of 2.78167 on 1 procs for 25 steps with 2384 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8389.15088251947 -8418.28988792794 -8418.29606851378 Force two-norm initial, final = 28.499069 0.20539577 Force max component initial, final = 4.6366818 0.013086129 Final line search alpha, max atom move = 1.0000000 0.013086129 Iterations, force evaluations = 25 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7771 | 2.7771 | 2.7771 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022163 | 0.0022163 | 0.0022163 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002308 | | | 0.08 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 315520.0 ave 315520 max 315520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315520 Ave neighs/atom = 132.34899 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.004 | 6.004 | 6.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -8418.2961 0 -8418.2961 -6285.4907 28464.401 29 0 -8418.5051 0 -8418.5051 -1228.0349 28359.169 Loop time of 0.478808 on 1 procs for 4 steps with 2384 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 = -8418.29606851375 -8418.50358014119 -8418.50511651175 Force two-norm initial, final = 147.16959 0.21550455 Force max component initial, final = 123.09065 0.027657627 Final line search alpha, max atom move = 9.9470582e-05 2.7511203e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47709 | 0.47709 | 0.47709 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001359 | | | 0.28 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 315900.0 ave 315900 max 315900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315900 Ave neighs/atom = 132.50839 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 = 8 36 3 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) = 6.142 | 6.142 | 6.142 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8418.5051 0 -8418.5051 -1228.0349 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2384 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 315996.0 ave 315996 max 315996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315996 Ave neighs/atom = 132.54866 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) = 6.142 | 6.142 | 6.142 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 -8418.5051 -8418.5051 25.573955 125.40772 8.8424242 -1228.0349 -1228.0349 -1.5611193 -3681.4501 -1.0933963 2.3905323 742.66858 Loop time of 2.7999e-06 on 1 procs for 0 steps with 2384 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157998.0 ave 157998 max 157998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315996.0 ave 315996 max 315996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315996 Ave neighs/atom = 132.54866 Neighbor list builds = 0 Dangerous builds = 0 2384 -8418.50511651175 eV 2.39053225312175 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03