LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -36.359273 0.0000000) to (25.709889 36.359273 4.4419922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9884859 5.4267572 4.4419922 Created 267 atoms using lattice units in orthogonal box = (0.0000000 -36.359273 0.0000000) to (25.709889 36.359273 4.4419922) create_atoms CPU = 0.001 seconds 267 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9884859 5.4267572 4.4419922 Created 269 atoms using lattice units in orthogonal box = (0.0000000 -36.359273 0.0000000) to (25.709889 36.359273 4.4419922) create_atoms CPU = 0.001 seconds 269 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 13 1 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 536 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_666830945336_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.337 | 5.337 | 5.337 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1284.9457 0 -1284.9457 478441.01 339 0 -3608.5788 0 -3608.5788 15575.503 Loop time of 7.01554 on 1 procs for 339 steps with 536 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1284.94569832652 -3608.5753707077 -3608.57875986288 Force two-norm initial, final = 3870.5385 0.34648072 Force max component initial, final = 1718.7209 0.10397485 Final line search alpha, max atom move = 0.92244698 0.095911285 Iterations, force evaluations = 339 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8054 | 6.8054 | 6.8054 | 0.0 | 97.00 Neigh | 0.14122 | 0.14122 | 0.14122 | 0.0 | 2.01 Comm | 0.045374 | 0.045374 | 0.045374 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02353 | | | 0.34 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 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: 222310.0 ave 222310 max 222310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222310 Ave neighs/atom = 414.75746 Neighbor list builds = 11 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.339 | 5.339 | 5.339 Mbytes Step Temp E_pair E_mol TotEng Press Volume 339 0 -3608.5788 0 -3608.5788 15575.503 8304.6852 455 0 -3635.8886 0 -3635.8886 -493.42368 8315.0468 Loop time of 1.7621 on 1 procs for 116 steps with 536 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 = -3608.5787598629 -3635.88656703696 -3635.88862055782 Force two-norm initial, final = 918.88006 6.4410791 Force max component initial, final = 659.88411 2.7010985 Final line search alpha, max atom move = 0.00014977259 0.00040455052 Iterations, force evaluations = 116 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6816 | 1.6816 | 1.6816 | 0.0 | 95.43 Neigh | 0.024838 | 0.024838 | 0.024838 | 0.0 | 1.41 Comm | 0.010304 | 0.010304 | 0.010304 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04538 | | | 2.58 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303.00 ave 8303 max 8303 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: 220552.0 ave 220552 max 220552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220552 Ave neighs/atom = 411.47761 Neighbor list builds = 2 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3635.8886 0 -3635.8886 -493.42368 Loop time of 2.252e-06 on 1 procs for 0 steps with 536 atoms 133.2% 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 | | 2.252e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303.00 ave 8303 max 8303 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: 220832.0 ave 220832 max 220832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220832 Ave neighs/atom = 412.00000 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.478 | 5.478 | 5.478 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 -3635.8886 -3635.8886 24.576292 74.417423 4.5464636 -493.42368 -493.42368 -451.21366 -532.61761 -496.43978 2.4893162 2318.1265 Loop time of 2.847e-06 on 1 procs for 0 steps with 536 atoms 210.7% 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 | | 2.847e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303.00 ave 8303 max 8303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110416.0 ave 110416 max 110416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220832.0 ave 220832 max 220832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220832 Ave neighs/atom = 412.00000 Neighbor list builds = 0 Dangerous builds = 0 536 -3635.88862055782 eV 2.48931620976656 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09