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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -56.932891 0.0000000) to (34.861920 56.932891 8.8549365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6228903 5.5092848 5.9032910 Created 1492 atoms create_atoms CPU = 0.001 seconds 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6228903 5.5092848 5.9032910 Created 1492 atoms create_atoms CPU = 0.001 seconds 1492 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 33 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 32 atoms, new total = 2952 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 33 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) = 6.093 | 6.093 | 6.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10345.077 0 -10345.077 3072.9159 43 0 -10409.688 0 -10409.688 -7523.0033 Loop time of 8.66528 on 1 procs for 43 steps with 2952 atoms 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10345.0770218457 -10409.6785858054 -10409.6879979412 Force two-norm initial, final = 48.847958 0.33650534 Force max component initial, final = 7.1710736 0.054085234 Final line search alpha, max atom move = 1.0000000 0.054085234 Iterations, force evaluations = 43 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6566 | 8.6566 | 8.6566 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041396 | 0.0041396 | 0.0041396 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004562 | | | 0.05 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8981.00 ave 8981 max 8981 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: 390276.0 ave 390276 max 390276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390276 Ave neighs/atom = 132.20732 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.094 | 6.094 | 6.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -10409.688 0 -10409.688 -7523.0033 35150.377 46 0 -10409.835 0 -10409.835 -3818.2785 35056.743 Loop time of 0.578022 on 1 procs for 3 steps with 2952 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10409.6879979412 -10409.8312760424 -10409.8354610443 Force two-norm initial, final = 136.17146 0.34579682 Force max component initial, final = 118.77459 0.059259839 Final line search alpha, max atom move = 6.9122078e-05 4.0961632e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57653 | 0.57653 | 0.57653 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003083 | 0.0003083 | 0.0003083 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001188 | | | 0.21 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9015.00 ave 9015 max 9015 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: 391422.0 ave 391422 max 391422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391422 Ave neighs/atom = 132.59553 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 33 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) = 6.232 | 6.232 | 6.232 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10409.835 0 -10409.835 -3818.2785 Loop time of 2.2e-06 on 1 procs for 0 steps with 2952 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: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9015.00 ave 9015 max 9015 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: 391656.0 ave 391656 max 391656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391656 Ave neighs/atom = 132.67480 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) = 6.232 | 6.232 | 6.232 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 -10409.835 -10409.835 34.846987 113.86578 8.8351329 -3818.2785 -3818.2785 -0.40316471 -11456.263 1.830286 2.3054586 1061.1418 Loop time of 2.5e-06 on 1 procs for 0 steps with 2952 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9015.00 ave 9015 max 9015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195828.0 ave 195828 max 195828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391656.0 ave 391656 max 391656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391656 Ave neighs/atom = 132.67480 Neighbor list builds = 0 Dangerous builds = 0 2952 -10409.8354610443 eV 2.30545859420395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09