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 ghost atom cutoff = 6 binsize = 3, bins = 12 42 3 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 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 ghost atom cutoff = 6 binsize = 3, bins = 12 42 3 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) = 5.316 | 5.316 | 5.316 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10938.841 0 -10938.841 9300.5861 47 0 -11001.515 0 -11001.515 -711.15076 Loop time of 3.26502 on 1 procs for 47 steps with 2482 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10938.8408524975 -11001.5039576132 -11001.5148732136 Force two-norm initial, final = 89.102866 0.44203928 Force max component initial, final = 13.220223 0.083260480 Final line search alpha, max atom move = 0.43917666 0.036566060 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.249 | 3.249 | 3.249 | 0.0 | 99.51 Neigh | 0.0074692 | 0.0074692 | 0.0074692 | 0.0 | 0.23 Comm | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004255 | | | 0.13 Nlocal: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8417.00 ave 8417 max 8417 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: 192912.0 ave 192912 max 192912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192912 Ave neighs/atom = 77.724416 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) = 5.316 | 5.316 | 5.316 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -11001.515 0 -11001.515 -711.15076 27249.103 48 0 -11001.525 0 -11001.525 433.55102 27232.308 Loop time of 0.0984304 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 = -11001.5148732137 -11001.5148732137 -11001.5251421603 Force two-norm initial, final = 36.379090 9.0999663 Force max component initial, final = 36.196451 9.0385204 Final line search alpha, max atom move = 2.7627018e-05 0.00024970737 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097952 | 0.097952 | 0.097952 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001186 | 0.0001186 | 0.0001186 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00036 | | | 0.37 Nlocal: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8408.00 ave 8408 max 8408 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: 192952.0 ave 192952 max 192952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192952 Ave neighs/atom = 77.740532 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 = 12 42 3 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) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11001.525 0 -11001.525 433.55102 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: 8408.00 ave 8408 max 8408 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: 192954.0 ave 192954 max 192954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192954 Ave neighs/atom = 77.741338 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) = 5.453 | 5.453 | 5.453 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 35.909281 124.4074 6.0958113 433.55102 433.55102 531.73953 825.12725 -56.213725 2.2390498 924.12677 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2482 atoms 190.5% 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: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8408.00 ave 8408 max 8408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96477.0 ave 96477 max 96477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192954.0 ave 192954 max 192954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192954 Ave neighs/atom = 77.741338 Neighbor list builds = 0 Dangerous builds = 0 2482 -11001.5251421603 eV 2.23904979771958 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03