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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -36.451271 0.0000000) to (25.772916 36.451271 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7727622 4.9497837 4.0498230 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.451271 0.0000000) to (25.772916 36.451271 4.0498230) create_atoms CPU = 0.001 seconds 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7727622 4.9497837 4.0498230 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.451271 0.0000000) to (25.772916 36.451271 4.0498230) create_atoms CPU = 0.001 seconds 326 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 644 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_150993986463_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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2713.9481 0 -2713.9481 15611.01 40 0 -2747.9182 0 -2747.9182 -1488.7071 Loop time of 1.25249 on 1 procs for 40 steps with 644 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2713.94808450453 -2747.91638579032 -2747.91822953925 Force two-norm initial, final = 67.731620 0.15779430 Force max component initial, final = 21.170701 0.033675512 Final line search alpha, max atom move = 1.0000000 0.033675512 Iterations, force evaluations = 40 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026982 | 0.0026982 | 0.0026982 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002667 | | | 0.21 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728.00 ave 3728 max 3728 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: 41476.0 ave 41476 max 41476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41476 Ave neighs/atom = 64.403727 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2747.9182 0 -2747.9182 -1488.7071 7609.2572 42 0 -2747.9268 0 -2747.9268 -246.62402 7603.7095 Loop time of 0.0655938 on 1 procs for 2 steps with 644 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 = -2747.91822953925 -2747.92569738186 -2747.92677987873 Force two-norm initial, final = 14.705918 0.30504228 Force max component initial, final = 14.704786 0.23747436 Final line search alpha, max atom move = 0.00019001632 4.5124003e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06503 | 0.06503 | 0.06503 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011285 | 0.00011285 | 0.00011285 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004514 | | | 0.69 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732.00 ave 3732 max 3732 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: 41436.0 ave 41436 max 41436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41436 Ave neighs/atom = 64.341615 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2747.9268 0 -2747.9268 -246.62402 Loop time of 1.783e-06 on 1 procs for 0 steps with 644 atoms 168.3% 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 | | 1.783e-06 | | |100.00 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732.00 ave 3732 max 3732 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: 41444.0 ave 41444 max 41444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41444 Ave neighs/atom = 64.354037 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 ghost atom cutoff = 6 binsize = 3, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.637 | 4.637 | 4.637 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 -2747.9268 -2747.9268 25.783601 72.902541 4.0451933 -246.62402 -246.62402 -21.773796 -668.11728 -49.980983 2.2587208 464.38146 Loop time of 1.498e-06 on 1 procs for 0 steps with 644 atoms 200.3% 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 | | 1.498e-06 | | |100.00 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732.00 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20722.0 ave 20722 max 20722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41444.0 ave 41444 max 41444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41444 Ave neighs/atom = 64.354037 Neighbor list builds = 0 Dangerous builds = 0 644 -2747.92677987873 eV 2.25872080472641 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01