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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -36.829735 0.0000000) to (31.892359 36.829735 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7242695 5.6655575 6.2546061 Created 626 atoms create_atoms CPU = 0.001 seconds 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7242695 5.6655575 6.2546061 Created 629 atoms create_atoms CPU = 0.005 seconds 629 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 24 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1227 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5142.2302 0 -5142.2302 -1082.5359 114 0 -5184.6439 0 -5184.6439 -18166.179 Loop time of 5.84692 on 1 procs for 114 steps with 1227 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5142.23017295607 -5184.63876507424 -5184.64389363338 Force two-norm initial, final = 33.603141 0.23201351 Force max component initial, final = 7.6258312 0.057080153 Final line search alpha, max atom move = 1.0000000 0.057080153 Iterations, force evaluations = 114 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8248 | 5.8248 | 5.8248 | 0.0 | 99.62 Neigh | 0.0095122 | 0.0095122 | 0.0095122 | 0.0 | 0.16 Comm | 0.006663 | 0.006663 | 0.006663 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005952 | | | 0.10 Nlocal: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852.00 ave 4852 max 4852 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: 105696.0 ave 105696 max 105696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105696 Ave neighs/atom = 86.141809 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 : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -5184.6439 0 -5184.6439 -18166.179 14693.159 122 0 -5185.2516 0 -5185.2516 -5418.2354 14580.17 Loop time of 0.324874 on 1 procs for 8 steps with 1227 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 = -5184.64389363338 -5185.25134909412 -5185.25162083843 Force two-norm initial, final = 191.67190 0.44784749 Force max component initial, final = 166.17576 0.062943194 Final line search alpha, max atom move = 0.00023957008 1.5079306e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32317 | 0.32317 | 0.32317 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003095 | 0.0003095 | 0.0003095 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001394 | | | 0.43 Nlocal: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850.00 ave 4850 max 4850 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: 105726.0 ave 105726 max 105726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105726 Ave neighs/atom = 86.166259 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 10 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.172 | 5.172 | 5.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5185.2516 0 -5185.2516 -5418.2354 Loop time of 2.19996e-06 on 1 procs for 0 steps with 1227 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: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861.00 ave 4861 max 4861 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: 106014.0 ave 106014 max 106014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106014 Ave neighs/atom = 86.400978 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) = 5.172 | 5.172 | 5.172 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 -5185.2516 -5185.2516 31.68057 73.65947 6.2479999 -5418.2354 -5418.2354 4.0649253 -16258.377 -0.39405101 2.287547 1321.7088 Loop time of 2.19996e-06 on 1 procs for 0 steps with 1227 atoms 227.3% 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 | | 2.2e-06 | | |100.00 Nlocal: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861.00 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53007.0 ave 53007 max 53007 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106014.0 ave 106014 max 106014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106014 Ave neighs/atom = 86.400978 Neighbor list builds = 0 Dangerous builds = 0 1227 -5185.25162083843 eV 2.28754701688747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06