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 = 3.1582519 3.1582519 3.1582519 Created orthogonal box = (0.0000000 -49.736201 0.0000000) to (30.457079 49.736201 7.7361057) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9124321 4.8131808 5.1574038 Created 743 atoms using lattice units in orthogonal box = (0.0000000 -49.736201 0.0000000) to (30.457079 49.736201 7.7361057) create_atoms CPU = 0.004 seconds 743 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9124321 4.8131808 5.1574038 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -49.736201 0.0000000) to (30.457079 49.736201 7.7361057) create_atoms CPU = 0.003 seconds 749 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 24 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1492 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_228581001644_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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7244.6508 0 -7244.6508 209945.74 377 0 -9472.3342 0 -9472.3342 19883.318 Loop time of 16.1904 on 1 procs for 377 steps with 1492 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 = -7244.65078740814 -9472.32486745785 -9472.33416968435 Force two-norm initial, final = 2657.9411 0.53084489 Force max component initial, final = 395.10466 0.062095622 Final line search alpha, max atom move = 0.44303038 0.027510247 Iterations, force evaluations = 377 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 95.97 Neigh | 0.39231 | 0.39231 | 0.39231 | 0.0 | 2.42 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1238 | | | 0.76 Nlocal: 1492.00 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222.00 ave 7222 max 7222 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: 246260.0 ave 246260 max 246260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246260 Ave neighs/atom = 165.05362 Neighbor list builds = 12 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 377 0 -9472.3342 0 -9472.3342 19883.318 23437.606 384 0 -9474.5963 0 -9474.5963 -304.78649 23603.127 Loop time of 0.197621 on 1 procs for 7 steps with 1492 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9472.33416968431 -9474.59119466624 -9474.59633099884 Force two-norm initial, final = 627.08978 8.1172021 Force max component initial, final = 460.31622 5.4741100 Final line search alpha, max atom move = 4.9049239e-05 0.00026850093 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1909 | 0.1909 | 0.1909 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005197 | | | 2.63 Nlocal: 1492.00 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251.00 ave 7251 max 7251 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: 246332.0 ave 246332 max 246332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246332 Ave neighs/atom = 165.10188 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.669 | 5.669 | 5.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9474.5963 0 -9474.5963 -304.78649 Loop time of 6.435e-06 on 1 procs for 0 steps with 1492 atoms 202.0% 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 | | 6.435e-06 | | |100.00 Nlocal: 1492.00 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216.00 ave 7216 max 7216 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: 245690.0 ave 245690 max 245690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245690 Ave neighs/atom = 164.67158 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.669 | 5.669 | 5.669 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 -9474.5963 -9474.5963 30.361472 100.08558 7.7673917 -304.78649 -304.78649 -330.02707 -211.24797 -373.08444 2.5751812 2464.3537 Loop time of 8.019e-06 on 1 procs for 0 steps with 1492 atoms 274.3% 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 | | 8.019e-06 | | |100.00 Nlocal: 1492.00 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216.00 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122845.0 ave 122845 max 122845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245690.0 ave 245690 max 245690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245690 Ave neighs/atom = 164.67158 Neighbor list builds = 0 Dangerous builds = 0 1492 -9474.59633099884 eV 2.57518119496876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16