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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -43.560732 0.0000000) to (20.533066 43.560732 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0391370 5.9784406 4.9800000 Created 411 atoms create_atoms CPU = 0.001 seconds 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0391370 5.9784406 4.9800000 Created 411 atoms create_atoms CPU = 0.000 seconds 411 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 = 7 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 815 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 = 7 27 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3552.4127 0 -3552.4127 30322.61 49 0 -3611.3297 0 -3611.3297 8431.2782 Loop time of 1.66137 on 1 procs for 49 steps with 815 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 = -3552.41269236372 -3611.32623521011 -3611.32970751601 Force two-norm initial, final = 85.963114 0.20157907 Force max component initial, final = 18.373953 0.046278407 Final line search alpha, max atom move = 1.0000000 0.046278407 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6535 | 1.6535 | 1.6535 | 0.0 | 99.53 Neigh | 0.0028908 | 0.0028908 | 0.0028908 | 0.0 | 0.17 Comm | 0.0029581 | 0.0029581 | 0.0029581 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00199 | | | 0.12 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930.00 ave 4930 max 4930 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: 71946.0 ave 71946 max 71946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71946 Ave neighs/atom = 88.277301 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -3611.3297 0 -3611.3297 8431.2782 8908.5763 51 0 -3611.3658 0 -3611.3658 3932.0411 8929.935 Loop time of 0.0596363 on 1 procs for 2 steps with 815 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3611.329707516 -3611.36298545946 -3611.36576634534 Force two-norm initial, final = 42.262002 2.2982108 Force max component initial, final = 33.781691 2.1228131 Final line search alpha, max atom move = 9.5709745e-05 0.00020317390 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059252 | 0.059252 | 0.059252 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.72e-05 | 9.72e-05 | 9.72e-05 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002871 | | | 0.48 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4919.00 ave 4919 max 4919 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: 71610.0 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 87.865031 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 = 7 27 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) = 4.713 | 4.713 | 4.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3611.3658 0 -3611.3658 3932.0411 Loop time of 2.00002e-06 on 1 procs for 0 steps with 815 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: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4919.00 ave 4919 max 4919 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: 71594.0 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 87.845399 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) = 4.713 | 4.713 | 4.713 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 -3611.3658 -3611.3658 20.552416 87.121464 4.9872397 3932.0411 3932.0411 -381.22634 12023.518 153.8313 2.3157399 450.40186 Loop time of 2.20002e-06 on 1 procs for 0 steps with 815 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: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4919.00 ave 4919 max 4919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35797.0 ave 35797 max 35797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71594.0 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 87.845399 Neighbor list builds = 0 Dangerous builds = 0 815 -3611.36576634534 eV 2.31573985391237 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01