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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -46.822731 0.0000000) to (33.106069 46.822731 5.2021169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1307536 6.3581429 5.2021169 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -46.822731 0.0000000) to (33.106069 46.822731 5.2021169) create_atoms CPU = 0.002 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1307536 6.3581429 5.2021169 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -46.822731 0.0000000) to (33.106069 46.822731 5.2021169) create_atoms CPU = 0.001 seconds 650 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 11 31 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1286 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_024705128470_000#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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5366.5857 0 -5366.5857 8152.838 229 0 -5423.3285 0 -5423.3285 -12577.129 Loop time of 1.48677 on 1 procs for 229 steps with 1286 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 = -5366.5857428238 -5423.32357605361 -5423.32846354384 Force two-norm initial, final = 50.684843 0.22783217 Force max component initial, final = 14.548827 0.043490321 Final line search alpha, max atom move = 1.0000000 0.043490321 Iterations, force evaluations = 229 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 94.91 Neigh | 0.035682 | 0.035682 | 0.035682 | 0.0 | 2.40 Comm | 0.019795 | 0.019795 | 0.019795 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02024 | | | 1.36 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702.00 ave 5702 max 5702 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: 99108.0 ave 99108 max 99108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99108 Ave neighs/atom = 77.066874 Neighbor list builds = 5 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229 0 -5423.3285 0 -5423.3285 -12577.129 16127.775 235 0 -5423.5712 0 -5423.5712 -7700.3561 16054.012 Loop time of 0.0293568 on 1 procs for 6 steps with 1286 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 = -5423.32846354384 -5423.57075978394 -5423.57124799222 Force two-norm initial, final = 100.96284 1.6453436 Force max component initial, final = 97.173392 1.6111512 Final line search alpha, max atom move = 0.00022949010 0.00036974325 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027242 | 0.027242 | 0.027242 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035109 | 0.00035109 | 0.00035109 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001764 | | | 6.01 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717.00 ave 5717 max 5717 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: 99060.0 ave 99060 max 99060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99060 Ave neighs/atom = 77.029549 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5423.5712 0 -5423.5712 -7700.3561 Loop time of 1.551e-06 on 1 procs for 0 steps with 1286 atoms 128.9% 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 | | 1.551e-06 | | |100.00 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730.00 ave 5730 max 5730 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: 99136.0 ave 99136 max 99136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99136 Ave neighs/atom = 77.088647 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.173 | 5.173 | 5.173 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 -5423.5712 -5423.5712 33.120815 93.645461 5.1760187 -7700.3561 -7700.3561 -14.886701 -22926.197 -159.98483 2.3859341 908.63546 Loop time of 1.944e-06 on 1 procs for 0 steps with 1286 atoms 205.8% 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 | | 1.944e-06 | | |100.00 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730.00 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49568.0 ave 49568 max 49568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99136.0 ave 99136 max 99136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99136 Ave neighs/atom = 77.088647 Neighbor list builds = 0 Dangerous builds = 0 1286 -5423.57111939222 eV 2.38593405295272 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01