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 -45.843382 0.0000000) to (11.459940 45.843382 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5839758 4.5839758 3.6239511 Created 162 atoms create_atoms CPU = 0.000 seconds 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5839758 4.5839758 3.6239511 Created 162 atoms create_atoms CPU = 0.000 seconds 162 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 = 4 27 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 3 atoms, new total = 321 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 = 4 27 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) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1309.5205 0 -1309.5205 35972.495 75 0 -1339.7219 0 -1339.7219 10201.723 Loop time of 1.88341 on 1 procs for 75 steps with 321 atoms 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1309.52050971273 -1339.72067596471 -1339.72188719227 Force two-norm initial, final = 40.663046 0.11618347 Force max component initial, final = 10.118038 0.037176395 Final line search alpha, max atom move = 1.0000000 0.037176395 Iterations, force evaluations = 75 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8772 | 1.8772 | 1.8772 | 0.0 | 99.67 Neigh | 0.0008968 | 0.0008968 | 0.0008968 | 0.0 | 0.05 Comm | 0.0034137 | 0.0034137 | 0.0034137 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001898 | | | 0.10 Nlocal: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809.00 ave 3809 max 3809 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: 42550.0 ave 42550 max 42550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42550 Ave neighs/atom = 132.55452 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -1339.7219 0 -1339.7219 10201.723 3807.7752 807 0 -1353.1057 0 -1353.1057 -6699.3323 3832.9577 Loop time of 10.8556 on 1 procs for 732 steps with 321 atoms 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1339.72188719227 -1353.10440702921 -1353.10572569811 Force two-norm initial, final = 76.875982 3.6162036 Force max component initial, final = 76.873495 2.1136879 Final line search alpha, max atom move = 0.00064899672 0.0013717765 Iterations, force evaluations = 732 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 99.05 Neigh | 0.0011915 | 0.0011915 | 0.0011915 | 0.0 | 0.01 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08328 | | | 0.77 Nlocal: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974.00 ave 3974 max 3974 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: 39446.0 ave 39446 max 39446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39446 Ave neighs/atom = 122.88474 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 27 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1353.1057 0 -1353.1057 -6699.3323 Loop time of 2.10002e-06 on 1 procs for 0 steps with 321 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: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3979.00 ave 3979 max 3979 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: 39194.0 ave 39194 max 39194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39194 Ave neighs/atom = 122.09969 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) = 4.593 | 4.593 | 4.593 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 -1353.1057 -1353.1057 10.607229 91.686765 3.9411723 -6699.3323 -6699.3323 -817.78064 -18518.542 -761.67411 2.3084117 414.63236 Loop time of 3.10002e-06 on 1 procs for 0 steps with 321 atoms 483.9% 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 | | 3.1e-06 | | |100.00 Nlocal: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3979.00 ave 3979 max 3979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19597.0 ave 19597 max 19597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39194.0 ave 39194 max 39194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39194 Ave neighs/atom = 122.09969 Neighbor list builds = 0 Dangerous builds = 0 321 -1353.10572569811 eV 2.30841174792238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12