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 = 3.7004859 3.7004859 3.7004859 Created orthogonal box = (0.0000000 -73.265884 0.0000000) to (44.866008 73.265884 9.0643024) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1885859 5.2332774 6.0428682 Created 2352 atoms using lattice units in orthogonal box = (0.0000000 -73.265884 0.0000000) to (44.866008 73.265884 9.0643024) create_atoms CPU = 0.003 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1885859 5.2332774 6.0428682 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -73.265884 0.0000000) to (44.866008 73.265884 9.0643024) create_atoms CPU = 0.003 seconds 2358 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 17 54 4 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 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 4710 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_857282754307_003#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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 17 54 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 5.736 | 5.736 | 5.736 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6442.484 0 -6442.484 35758.465 167 0 -7053.2088 0 -7053.2088 1898.0674 Loop time of 2.03611 on 1 procs for 167 steps with 4710 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6442.48397822667 -7053.20352728203 -7053.2088454712 Force two-norm initial, final = 634.97967 0.44790024 Force max component initial, final = 109.75279 0.094750643 Final line search alpha, max atom move = 1.0000000 0.094750643 Iterations, force evaluations = 167 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9204 | 1.9204 | 1.9204 | 0.0 | 94.32 Neigh | 0.023035 | 0.023035 | 0.023035 | 0.0 | 1.13 Comm | 0.028287 | 0.028287 | 0.028287 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0644 | | | 3.16 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8867.00 ave 8867 max 8867 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: 253656.0 ave 253656 max 253656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253656 Ave neighs/atom = 53.854777 Neighbor list builds = 1 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 17 54 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.740 | 5.740 | 5.740 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -7053.2088 0 -7053.2088 1898.0674 59591.401 169 0 -7053.2815 0 -7053.2815 0.32161071 59692.899 Loop time of 0.0371459 on 1 procs for 2 steps with 4710 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7053.20884547121 -7053.27716158592 -7053.28152348449 Force two-norm initial, final = 127.30981 2.7974717 Force max component initial, final = 93.645182 2.2115158 Final line search alpha, max atom move = 5.5652850e-05 0.00012307716 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033471 | 0.033471 | 0.033471 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043252 | 0.00043252 | 0.00043252 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003243 | | | 8.73 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394.00 ave 9394 max 9394 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: 254196.0 ave 254196 max 254196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254196 Ave neighs/atom = 53.969427 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 17 54 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 5.877 | 5.877 | 5.877 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7053.2815 0 -7053.2815 0.32161071 Loop time of 2.521e-06 on 1 procs for 0 steps with 4710 atoms 198.3% 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 | | 2.521e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394.00 ave 9394 max 9394 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: 254160.0 ave 254160 max 254160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254160 Ave neighs/atom = 53.961783 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 17 54 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 5.877 | 5.877 | 5.877 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 -7053.2815 -7053.2815 44.866788 146.63044 9.0734731 0.32161071 0.32161071 -17.715839 59.397761 -40.71709 2.2617325 1417.8615 Loop time of 2.696e-06 on 1 procs for 0 steps with 4710 atoms 259.6% 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 | | 2.696e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394.00 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127080.0 ave 127080 max 127080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254160.0 ave 254160 max 254160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254160 Ave neighs/atom = 53.961783 Neighbor list builds = 0 Dangerous builds = 0 4710 -7053.28152348449 eV 2.26173254814231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02