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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -62.203701 0.0000000) to (35.911291 62.203701 6.0992295) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5248140 5.5820674 6.0992295 Created 1250 atoms create_atoms CPU = 0.001 seconds 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5248140 5.5820674 6.0992295 Created 1250 atoms create_atoms CPU = 0.001 seconds 1250 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 39 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2482 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.722 | 5.722 | 5.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10938.841 0 -10938.841 9300.6103 47 0 -11001.515 0 -11001.515 -711.11576 Loop time of 4.77466 on 1 procs for 47 steps with 2482 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 = -10938.8407458054 -11001.5039431859 -11001.5148743078 Force two-norm initial, final = 89.102833 0.44216547 Force max component initial, final = 13.220223 0.083527586 Final line search alpha, max atom move = 0.43997593 0.036750127 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7555 | 4.7555 | 4.7555 | 0.0 | 99.60 Neigh | 0.0079904 | 0.0079904 | 0.0079904 | 0.0 | 0.17 Comm | 0.0062823 | 0.0062823 | 0.0062823 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004876 | | | 0.10 Nlocal: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9884.00 ave 9884 max 9884 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: 215732.0 ave 215732 max 215732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215732 Ave neighs/atom = 86.918614 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.722 | 5.722 | 5.722 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -11001.515 0 -11001.515 -711.11576 27249.103 48 0 -11001.525 0 -11001.525 433.59855 27232.308 Loop time of 0.146872 on 1 procs for 1 steps with 2482 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 = -11001.5148743078 -11001.5148743078 -11001.5251436847 Force two-norm initial, final = 36.379693 9.1003028 Force max component initial, final = 36.197113 9.0388660 Final line search alpha, max atom move = 2.7626513e-05 0.00024971235 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14622 | 0.14622 | 0.14622 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001586 | 0.0001586 | 0.0001586 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004932 | | | 0.34 Nlocal: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9925.00 ave 9925 max 9925 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: 215864.0 ave 215864 max 215864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215864 Ave neighs/atom = 86.971797 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.860 | 5.860 | 5.860 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11001.525 0 -11001.525 433.59855 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2482 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9925.00 ave 9925 max 9925 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: 215902.0 ave 215902 max 215902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215902 Ave neighs/atom = 86.987107 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) = 5.860 | 5.860 | 5.860 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 -11001.525 -11001.525 35.909282 124.4074 6.0958112 433.59855 433.59855 531.75987 825.24219 -56.206402 2.2390014 924.12721 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2482 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9925.00 ave 9925 max 9925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107951.0 ave 107951 max 107951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215902.0 ave 215902 max 215902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215902 Ave neighs/atom = 86.987107 Neighbor list builds = 0 Dangerous builds = 0 2482 -11001.5251436847 eV 2.23900138950345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05