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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0.0000000 -42.220973 0.0000000) to (14.926124 42.220973 4.9753748) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9753748 5.8635354 4.9753748 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -42.220973 0.0000000) to (14.926124 42.220973 4.9753748) create_atoms CPU = 0.001 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9753748 5.8635354 4.9753748 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -42.220973 0.0000000) to (14.926124 42.220973 4.9753748) create_atoms CPU = 0.001 seconds 292 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 20 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 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 568 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_222110751402_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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2470.1487 0 -2470.1487 1060.0203 25 0 -2478.7003 0 -2478.7003 -9986.7043 Loop time of 0.356893 on 1 procs for 25 steps with 568 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 = -2470.14865925512 -2478.69870498611 -2478.70026277024 Force two-norm initial, final = 11.194585 0.12699777 Force max component initial, final = 2.8514406 0.017120209 Final line search alpha, max atom move = 1.0000000 0.017120209 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35384 | 0.35384 | 0.35384 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001205 | | | 0.34 Nlocal: 568.000 ave 568 max 568 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: 139104.0 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 244.90141 Neighbor list builds = 0 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.951 | 4.951 | 4.951 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -2478.7003 0 -2478.7003 -9986.7043 6270.9175 30 0 -2478.7807 0 -2478.7807 -4422.1703 6250.834 Loop time of 0.0569023 on 1 procs for 5 steps with 568 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 = -2478.70026277024 -2478.78025338521 -2478.78074541226 Force two-norm initial, final = 40.931302 0.63720058 Force max component initial, final = 39.695613 0.45810771 Final line search alpha, max atom move = 0.00052809522 0.00024192449 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055516 | 0.055516 | 0.055516 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028676 | 0.00028676 | 0.00028676 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001099 | | | 1.93 Nlocal: 568.000 ave 568 max 568 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: 139360.0 ave 139360 max 139360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139360 Ave neighs/atom = 245.35211 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.089 | 5.089 | 5.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2478.7807 0 -2478.7807 -4422.1703 Loop time of 1.582e-06 on 1 procs for 0 steps with 568 atoms 189.6% 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 | | 1.582e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 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: 139392.0 ave 139392 max 139392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139392 Ave neighs/atom = 245.40845 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.089 | 5.089 | 5.089 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 -2478.7807 -2478.7807 14.862606 84.441946 4.9806355 -4422.1703 -4422.1703 -116.91976 -13044.838 -104.75323 2.3023738 285.9587 Loop time of 1.49e-06 on 1 procs for 0 steps with 568 atoms 201.3% 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 | | 1.49e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 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: 69696.0 ave 69696 max 69696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139392.0 ave 139392 max 139392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139392 Ave neighs/atom = 245.40845 Neighbor list builds = 0 Dangerous builds = 0 568 -2478.78074541226 eV 2.3023737756586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00