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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -34.604428 0.0000000) to (42.378088 34.604428 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0636523 4.2659462 4.6763140 Created 878 atoms create_atoms CPU = 0.001 seconds 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0636523 4.2659462 4.6763140 Created 878 atoms create_atoms CPU = 0.001 seconds 878 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 = 14 22 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1740 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 = 14 22 3 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) = 5.121 | 5.121 | 5.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7245.804 0 -7245.804 29193.18 62 0 -7423.5458 0 -7423.5458 -2527.3919 Loop time of 6.6705 on 1 procs for 62 steps with 1740 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 = -7245.80400179145 -7423.54071787526 -7423.54584055074 Force two-norm initial, final = 151.37420 0.23323269 Force max component initial, final = 18.569042 0.054543991 Final line search alpha, max atom move = 1.0000000 0.054543991 Iterations, force evaluations = 62 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6522 | 6.6522 | 6.6522 | 0.0 | 99.73 Neigh | 0.0099948 | 0.0099948 | 0.0099948 | 0.0 | 0.15 Comm | 0.003878 | 0.003878 | 0.003878 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004415 | | | 0.07 Nlocal: 1740.00 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903.00 ave 5903 max 5903 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: 188642.0 ave 188642 max 188642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188642 Ave neighs/atom = 108.41494 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.121 | 5.121 | 5.121 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -7423.5458 0 -7423.5458 -2527.3919 20573.015 64 0 -7423.5959 0 -7423.5959 733.57445 20533.676 Loop time of 0.268473 on 1 procs for 2 steps with 1740 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7423.5458405507 -7423.5922151385 -7423.59585151901 Force two-norm initial, final = 68.579288 5.8002207 Force max component initial, final = 61.519623 5.7920769 Final line search alpha, max atom move = 6.0457014e-05 0.00035017167 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26778 | 0.26778 | 0.26778 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005518 | | | 0.21 Nlocal: 1740.00 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5892.00 ave 5892 max 5892 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: 188774.0 ave 188774 max 188774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188774 Ave neighs/atom = 108.49080 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 = 14 22 3 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) = 5.259 | 5.259 | 5.259 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7423.5959 0 -7423.5959 733.57445 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1740 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1740.00 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5892.00 ave 5892 max 5892 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: 188902.0 ave 188902 max 188902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188902 Ave neighs/atom = 108.56437 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) = 5.259 | 5.259 | 5.259 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 -7423.5959 -7423.5959 42.357949 69.208855 7.0043869 733.57445 733.57445 451.7223 1733.8254 15.175672 2.2701504 1720.0016 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1740 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 1740.00 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5892.00 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94451.0 ave 94451 max 94451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188902.0 ave 188902 max 188902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188902 Ave neighs/atom = 108.56437 Neighbor list builds = 0 Dangerous builds = 0 1740 -7423.59585151901 eV 2.27015043783395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07