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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -54.987678 0.0000000) to (27.492079 54.987678 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9575880 4.9575880 3.5200000 Created 490 atoms create_atoms CPU = 0.000 seconds 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9575880 4.9575880 3.5200000 Created 490 atoms create_atoms CPU = 0.000 seconds 490 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 = 10 37 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 12 atoms, new total = 968 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 = 10 37 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) = 4.586 | 4.586 | 4.586 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4266.6056 0 -4266.6056 3663.1184 24 0 -4292.6215 0 -4292.6215 -6346.8903 Loop time of 0.407219 on 1 procs for 24 steps with 968 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4266.60558376768 -4292.61852905856 -4292.62152957917 Force two-norm initial, final = 48.471672 0.46745890 Force max component initial, final = 13.979427 0.14942918 Final line search alpha, max atom move = 1.0000000 0.14942918 Iterations, force evaluations = 24 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40446 | 0.40446 | 0.40446 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001183 | | | 0.29 Nlocal: 968.000 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5168.00 ave 5168 max 5168 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: 75076.0 ave 75076 max 75076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75076 Ave neighs/atom = 77.557851 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.586 | 4.586 | 4.586 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -4292.6215 0 -4292.6215 -6346.8903 10642.548 28 0 -4292.685 0 -4292.685 -1451.5613 10613.212 Loop time of 0.0828709 on 1 procs for 4 steps with 968 atoms 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4292.62152957916 -4292.68460196584 -4292.68503110778 Force two-norm initial, final = 52.423529 0.49584432 Force max component initial, final = 45.421628 0.13471162 Final line search alpha, max atom move = 0.00019440142 2.6188131e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08186 | 0.08186 | 0.08186 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002245 | 0.0002245 | 0.0002245 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007866 | | | 0.95 Nlocal: 968.000 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5188.00 ave 5188 max 5188 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: 75312.0 ave 75312 max 75312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75312 Ave neighs/atom = 77.801653 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 = 10 37 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) = 4.724 | 4.724 | 4.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4292.685 0 -4292.685 -1451.5613 Loop time of 1.90013e-06 on 1 procs for 0 steps with 968 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 968.000 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5188.00 ave 5188 max 5188 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: 75312.0 ave 75312 max 75312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75312 Ave neighs/atom = 77.801653 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) = 4.724 | 4.724 | 4.724 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 -4292.685 -4292.685 27.49434 109.97536 3.5100084 -1451.5613 -1451.5613 -7.4583124 -4355.4933 8.2676371 2.3258371 211.15376 Loop time of 2.20002e-06 on 1 procs for 0 steps with 968 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: 968.000 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5188.00 ave 5188 max 5188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37656.0 ave 37656 max 37656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75312.0 ave 75312 max 75312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75312 Ave neighs/atom = 77.801653 Neighbor list builds = 0 Dangerous builds = 0 968 -4292.68503110778 eV 2.32583707441364 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00