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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -43.604422 0.0000000) to (53.399873 43.604422 8.8388099) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1205358 5.3754428 5.8925399 Created 1754 atoms create_atoms CPU = 0.002 seconds 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1205358 5.3754428 5.8925399 Created 1754 atoms create_atoms CPU = 0.002 seconds 1754 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 = 18 30 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 64 atoms, new total = 3444 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 = 18 30 3 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) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14489.155 0 -14489.155 -5168.4895 253 0 -14647.146 0 -14647.146 -25134.788 Loop time of 34.4796 on 1 procs for 253 steps with 3444 atoms 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14489.1545140207 -14647.1325486001 -14647.1458166176 Force two-norm initial, final = 41.992167 0.33655971 Force max component initial, final = 6.2281526 0.075067943 Final line search alpha, max atom move = 1.0000000 0.075067943 Iterations, force evaluations = 253 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.326 | 34.326 | 34.326 | 0.0 | 99.55 Neigh | 0.078898 | 0.078898 | 0.078898 | 0.0 | 0.23 Comm | 0.042921 | 0.042921 | 0.042921 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03226 | | | 0.09 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7727.00 ave 7727 max 7727 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: 256648.0 ave 256648 max 256648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256648 Ave neighs/atom = 74.520325 Neighbor list builds = 5 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -14647.146 0 -14647.146 -25134.788 41161.819 285 0 -14670.133 0 -14670.133 10617.197 40257.931 Loop time of 2.23079 on 1 procs for 32 steps with 3444 atoms 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14647.1458166176 -14670.1193161329 -14670.1332638991 Force two-norm initial, final = 1562.2755 49.527116 Force max component initial, final = 1535.7136 35.341269 Final line search alpha, max atom move = 0.024723010 0.87374253 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2099 | 2.2099 | 2.2099 | 0.0 | 99.06 Neigh | 0.0095765 | 0.0095765 | 0.0095765 | 0.0 | 0.43 Comm | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009545 | | | 0.43 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723.00 ave 7723 max 7723 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: 258160.0 ave 258160 max 258160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258160 Ave neighs/atom = 74.959350 Neighbor list builds = 1 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 = 18 30 3 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) = 5.802 | 5.802 | 5.802 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14670.133 0 -14670.133 10617.197 Loop time of 2.2e-06 on 1 procs for 0 steps with 3444 atoms 181.8% 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: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7665.00 ave 7665 max 7665 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: 258292.0 ave 258292 max 258292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258292 Ave neighs/atom = 74.997677 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) = 5.802 | 5.802 | 5.802 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 -14670.133 -14670.133 51.724698 87.208845 8.9246862 10617.197 10617.197 1362.3816 29096.357 1392.8518 2.3097923 11585.824 Loop time of 2.70001e-06 on 1 procs for 0 steps with 3444 atoms 148.1% 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 | | 2.7e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7665.00 ave 7665 max 7665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129146.0 ave 129146 max 129146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258292.0 ave 258292 max 258292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258292 Ave neighs/atom = 74.997677 Neighbor list builds = 0 Dangerous builds = 0 3444 -14670.1332638991 eV 2.30979234317339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37