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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -37.480505 0.0000000) to (45.900177 37.480505 7.7585460) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2457345 4.8185148 5.1723640 Created 841 atoms create_atoms CPU = 0.001 seconds 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2457345 4.8185148 5.1723640 Created 841 atoms create_atoms CPU = 0.001 seconds 841 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 12 19 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1656 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11078.189 0 -11078.189 -1139.4575 83 0 -11191.999 0 -11191.999 -20149.691 Loop time of 22.1753 on 1 procs for 83 steps with 1656 atoms 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11078.1890013024 -11191.9892464754 -11191.99922704 Force two-norm initial, final = 69.346233 0.35305405 Force max component initial, final = 9.1154699 0.072270243 Final line search alpha, max atom move = 1.0000000 0.072270243 Iterations, force evaluations = 83 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.101 | 22.101 | 22.101 | 0.0 | 99.66 Neigh | 0.041373 | 0.041373 | 0.041373 | 0.0 | 0.19 Comm | 0.0071432 | 0.0071432 | 0.0071432 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02588 | | | 0.12 Nlocal: 1656.00 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6793.00 ave 6793 max 6793 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: 221810.0 ave 221810 max 221810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221810 Ave neighs/atom = 133.94324 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -11191.999 0 -11191.999 -20149.691 26695.012 87 0 -11192.878 0 -11192.878 -5655.6475 26528.376 Loop time of 1.23488 on 1 procs for 4 steps with 1656 atoms 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11191.9992270399 -11192.8716169979 -11192.8777258052 Force two-norm initial, final = 394.84271 2.8585133 Force max component initial, final = 289.28864 2.1942491 Final line search alpha, max atom move = 3.7499163e-05 8.2282505e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000996 | | | 0.08 Nlocal: 1656.00 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6855.00 ave 6855 max 6855 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: 221874.0 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 133.98188 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.672 | 5.672 | 5.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11192.878 0 -11192.878 -5655.6475 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1656 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1656.00 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863.00 ave 6863 max 6863 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: 222072.0 ave 222072 max 222072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222072 Ave neighs/atom = 134.10145 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) = 5.672 | 5.672 | 5.672 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 -11192.878 -11192.878 45.764512 74.96101 7.7329713 -5655.6475 -5655.6475 132.1296 -16993.489 -105.58278 2.3780396 1572.0282 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1656 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 1656.00 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863.00 ave 6863 max 6863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111036.0 ave 111036 max 111036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222072.0 ave 222072 max 222072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222072 Ave neighs/atom = 134.10145 Neighbor list builds = 0 Dangerous builds = 0 1656 -11192.8777258052 eV 2.37803959507636 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24