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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -64.881787 0.0000000) to (45.875803 64.881787 5.0973115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2300473 6.0072392 5.0973115 Created 1299 atoms create_atoms CPU = 0.002 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2300473 6.0072392 5.0973115 Created 1299 atoms create_atoms CPU = 0.002 seconds 1299 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 = 16 44 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 31 atoms, new total = 2567 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 = 16 44 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) = 5.707 | 5.707 | 5.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10831.469 0 -10831.469 -3115.028 872 0 -10942.289 0 -10942.289 -24998.701 Loop time of 69.8645 on 1 procs for 872 steps with 2567 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10831.4689053341 -10942.2784393448 -10942.2891798322 Force two-norm initial, final = 26.381296 0.31414698 Force max component initial, final = 5.1081056 0.073762967 Final line search alpha, max atom move = 0.77940488 0.057491216 Iterations, force evaluations = 872 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.441 | 69.441 | 69.441 | 0.0 | 99.39 Neigh | 0.22771 | 0.22771 | 0.22771 | 0.0 | 0.33 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08612 | | | 0.12 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9276.00 ave 9276 max 9276 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: 167636.0 ave 167636 max 167636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167636 Ave neighs/atom = 65.304246 Neighbor list builds = 35 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 : 872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 872 0 -10942.289 0 -10942.289 -24998.701 30344.337 899 0 -10960.078 0 -10960.078 7987.262 29707.207 Loop time of 1.28901 on 1 procs for 27 steps with 2567 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10942.2891798322 -10960.0761198249 -10960.0781649336 Force two-norm initial, final = 1355.1492 2.7589898 Force max component initial, final = 1345.7480 2.0946161 Final line search alpha, max atom move = 8.7039831e-05 0.00018231503 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016328 | 0.0016328 | 0.0016328 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006964 | | | 0.54 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9286.00 ave 9286 max 9286 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: 167636.0 ave 167636 max 167636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167636 Ave neighs/atom = 65.304246 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 = 16 44 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) = 5.461 | 5.461 | 5.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10960.078 0 -10960.078 7987.262 Loop time of 2.2e-06 on 1 procs for 0 steps with 2567 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: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480.00 ave 9480 max 9480 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: 168518.0 ave 168518 max 168518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168518 Ave neighs/atom = 65.647838 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) = 5.461 | 5.461 | 5.461 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 -10960.078 -10960.078 46.117674 129.76357 4.9641125 7987.262 7987.262 -66.422762 24138.224 -110.01538 2.2783914 4557.8688 Loop time of 2.4e-06 on 1 procs for 0 steps with 2567 atoms 166.7% 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: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480.00 ave 9480 max 9480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84259.0 ave 84259 max 84259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168518.0 ave 168518 max 168518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168518 Ave neighs/atom = 65.647838 Neighbor list builds = 0 Dangerous builds = 0 2567 -10960.0781649336 eV 2.27839138952857 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:11