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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -68.380196 0.0000000) to (34.188286 68.380196 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9937946 4.9937946 3.6239511 Created 714 atoms create_atoms CPU = 0.000 seconds 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9937946 4.9937946 3.6239511 Created 714 atoms create_atoms CPU = 0.000 seconds 714 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 = 10 40 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 6 atoms, new total = 1422 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 = 10 40 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5887.2165 0 -5887.2165 12703.206 54 0 -5942.2585 0 -5942.2585 808.09586 Loop time of 5.47665 on 1 procs for 54 steps with 1422 atoms 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5887.21648191518 -5942.25315752536 -5942.25849641 Force two-norm initial, final = 41.394383 0.21074060 Force max component initial, final = 10.160941 0.028402495 Final line search alpha, max atom move = 1.0000000 0.028402495 Iterations, force evaluations = 54 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4615 | 5.4615 | 5.4615 | 0.0 | 99.72 Neigh | 0.0051508 | 0.0051508 | 0.0051508 | 0.0 | 0.09 Comm | 0.006044 | 0.006044 | 0.006044 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003959 | | | 0.07 Nlocal: 1422.00 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9608.00 ave 9608 max 9608 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: 189032.0 ave 189032 max 189032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189032 Ave neighs/atom = 132.93390 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -5942.2585 0 -5942.2585 808.09586 16944.158 81 0 -5945.6458 0 -5945.6458 -9362.968 17048.34 Loop time of 1.67193 on 1 procs for 27 steps with 1422 atoms 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5942.25849641 -5945.64344766187 -5945.64577180133 Force two-norm initial, final = 191.08084 5.1962197 Force max component initial, final = 177.00938 3.5475950 Final line search alpha, max atom move = 0.00090294808 0.0032032941 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6645 | 1.6645 | 1.6645 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005885 | | | 0.35 Nlocal: 1422.00 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9613.00 ave 9613 max 9613 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: 188984.0 ave 188984 max 188984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188984 Ave neighs/atom = 132.90014 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 = 10 40 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) = 5.245 | 5.245 | 5.245 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5945.6458 0 -5945.6458 -9362.968 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1422 atoms 173.9% 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: 1422.00 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9678.00 ave 9678 max 9678 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: 188812.0 ave 188812 max 188812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188812 Ave neighs/atom = 132.77918 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) = 5.245 | 5.245 | 5.245 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 -5945.6458 -5945.6458 33.506677 136.76039 3.7204065 -9362.968 -9362.968 257.93234 -28004.565 -342.27121 2.2995568 520.10562 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1422 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 1422.00 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9678.00 ave 9678 max 9678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94406.0 ave 94406 max 94406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188812.0 ave 188812 max 188812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188812 Ave neighs/atom = 132.77918 Neighbor list builds = 0 Dangerous builds = 0 1422 -5945.64577180133 eV 2.29955683962763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07