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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -62.015075 0.0000000) to (31.005735 62.015075 3.6043435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0279571 5.0279571 3.6043435 Created 594 atoms create_atoms CPU = 0.001 seconds 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0279571 5.0279571 3.6043435 Created 594 atoms create_atoms CPU = 0.000 seconds 594 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 = 11 42 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 6 atoms, new total = 1182 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 = 11 42 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) = 4.631 | 4.631 | 4.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4956.2917 0 -4956.2917 13374.867 81 0 -5007.8075 0 -5007.8075 110.56715 Loop time of 2.58981 on 1 procs for 81 steps with 1182 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 = -4956.29165241132 -5007.80287395166 -5007.80749407062 Force two-norm initial, final = 37.943446 0.20176122 Force max component initial, final = 10.343115 0.047364783 Final line search alpha, max atom move = 1.0000000 0.047364783 Iterations, force evaluations = 81 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5727 | 2.5727 | 2.5727 | 0.0 | 99.34 Neigh | 0.008288 | 0.008288 | 0.008288 | 0.0 | 0.32 Comm | 0.0050263 | 0.0050263 | 0.0050263 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003827 | | | 0.15 Nlocal: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022.00 ave 6022 max 6022 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: 91604.0 ave 91604 max 91604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91604 Ave neighs/atom = 77.499154 Neighbor list builds = 3 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.632 | 4.632 | 4.632 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -5007.8075 0 -5007.8075 110.56715 13861.029 89 0 -5008.065 0 -5008.065 -2195.2264 13880.497 Loop time of 0.178527 on 1 procs for 8 steps with 1182 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 = -5007.80749407062 -5008.06213883587 -5008.06502581621 Force two-norm initial, final = 49.905805 0.42219695 Force max component initial, final = 38.337827 0.082759408 Final line search alpha, max atom move = 0.00023337557 1.9314024e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17703 | 0.17703 | 0.17703 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003335 | 0.0003335 | 0.0003335 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001162 | | | 0.65 Nlocal: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030.00 ave 6030 max 6030 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: 91694.0 ave 91694 max 91694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91694 Ave neighs/atom = 77.575296 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 = 11 42 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) = 4.770 | 4.770 | 4.770 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5008.065 0 -5008.065 -2195.2264 Loop time of 2.2e-06 on 1 procs for 0 steps with 1182 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: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042.00 ave 6042 max 6042 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: 91746.0 ave 91746 max 91746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91746 Ave neighs/atom = 77.619289 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) = 4.770 | 4.770 | 4.770 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 -5008.065 -5008.065 30.808514 124.03015 3.6325116 -2195.2264 -2195.2264 0.74644241 -6583.8993 -2.5262956 2.2726294 303.62856 Loop time of 2.1e-06 on 1 procs for 0 steps with 1182 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: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042.00 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45873.0 ave 45873 max 45873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91746.0 ave 91746 max 91746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91746 Ave neighs/atom = 77.619289 Neighbor list builds = 0 Dangerous builds = 0 1182 -5008.06502581621 eV 2.27262942846627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02