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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -77.563917 0.0000000) to (47.495606 77.563917 9.5955615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4926891 5.5400000 6.3970410 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4926891 5.5400000 6.3970410 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.250 | 6.250 | 6.250 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26646.597 0 -26646.597 7825.4008 90 0 -26840.567 0 -26840.567 -4803.9666 Loop time of 5.46307 on 1 procs for 90 steps with 4668 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 = -26646.5969465794 -26840.5441945836 -26840.5667337072 Force two-norm initial, final = 146.20272 0.69367728 Force max component initial, final = 15.208500 0.11148564 Final line search alpha, max atom move = 1.0000000 0.11148564 Iterations, force evaluations = 90 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.438 | 5.438 | 5.438 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010783 | 0.010783 | 0.010783 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01433 | | | 0.26 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10827.0 ave 10827 max 10827 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: 361116.0 ave 361116 max 361116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361116 Ave neighs/atom = 77.359897 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.250 | 6.250 | 6.250 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -26840.567 0 -26840.567 -4803.9666 70699.047 92 0 -26840.801 0 -26840.801 -839.13687 70537.843 Loop time of 0.158929 on 1 procs for 2 steps with 4668 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 = -26840.5667337073 -26840.7933558663 -26840.8008244166 Force two-norm initial, final = 288.92421 0.88825746 Force max component initial, final = 217.38905 0.51636356 Final line search alpha, max atom move = 2.5997989e-05 1.3424414e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15754 | 0.15754 | 0.15754 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002525 | 0.0002525 | 0.0002525 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001136 | | | 0.72 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341.0 ave 10341 max 10341 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: 361416.0 ave 361416 max 361416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361416 Ave neighs/atom = 77.424165 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.384 | 6.384 | 6.384 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26840.801 0 -26840.801 -839.13687 Loop time of 2.00002e-06 on 1 procs for 0 steps with 4668 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341.0 ave 10341 max 10341 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: 361452.0 ave 361452 max 361452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361452 Ave neighs/atom = 77.431877 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) = 6.384 | 6.384 | 6.384 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 -26840.801 -26840.801 47.444892 155.12783 9.5839155 -839.13687 -839.13687 -11.716012 -2510.889 5.1944214 2.4381267 2195.2914 Loop time of 2.10002e-06 on 1 procs for 0 steps with 4668 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341.0 ave 10341 max 10341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180726.0 ave 180726 max 180726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361452.0 ave 361452 max 361452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361452 Ave neighs/atom = 77.431877 Neighbor list builds = 0 Dangerous builds = 0 4668 -26840.8008244166 eV 2.4381266967031 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05