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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -72.807759 0.0000000) to (51.480000 72.807759 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9911112 6.7410847 5.7200000 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9911112 6.7410847 5.7200000 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 42 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8622.3479 0 -8622.3479 4347.1449 42 0 -8665.8308 0 -8665.8308 53.680041 Loop time of 3.9405 on 1 procs for 42 steps with 2584 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8622.34785639162 -8665.8223116747 -8665.83082622995 Force two-norm initial, final = 41.065414 0.22256179 Force max component initial, final = 7.8506450 0.020758466 Final line search alpha, max atom move = 1.0000000 0.020758466 Iterations, force evaluations = 42 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9155 | 3.9155 | 3.9155 | 0.0 | 99.37 Neigh | 0.015625 | 0.015625 | 0.015625 | 0.0 | 0.40 Comm | 0.0050854 | 0.0050854 | 0.0050854 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004262 | | | 0.11 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10009.0 ave 10009 max 10009 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: 205312.0 ave 205312 max 205312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205312 Ave neighs/atom = 79.455108 Neighbor list builds = 2 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -8665.8308 0 -8665.8308 53.680041 42878.762 43 0 -8665.833 0 -8665.833 390.30428 42860.484 Loop time of 0.160875 on 1 procs for 1 steps with 2584 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 = -8665.83082622995 -8665.83082622995 -8665.83301356313 Force two-norm initial, final = 14.406335 0.84884603 Force max component initial, final = 10.975286 0.59202478 Final line search alpha, max atom move = 9.1113801e-05 5.3941628e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16014 | 0.16014 | 0.16014 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000205 | 0.000205 | 0.000205 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005317 | | | 0.33 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10009.0 ave 10009 max 10009 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: 206576.0 ave 206576 max 206576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206576 Ave neighs/atom = 79.944272 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.850 | 5.850 | 5.850 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8665.833 0 -8665.833 390.30428 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2584 atoms 115.4% 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 | | 2.6e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10009.0 ave 10009 max 10009 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: 207000.0 ave 207000 max 207000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207000 Ave neighs/atom = 80.108359 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) = 5.850 | 5.850 | 5.850 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 -8665.833 -8665.833 51.469917 145.61552 5.7186819 390.30428 390.30428 22.126264 1169.9436 -21.157029 2.6912161 1549.2354 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2584 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10009.0 ave 10009 max 10009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103500.0 ave 103500 max 103500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207000.0 ave 207000 max 207000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207000 Ave neighs/atom = 80.108359 Neighbor list builds = 0 Dangerous builds = 0 2584 -8665.83301356313 eV 2.69121607549751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04