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 = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -46.298204 0.0000000) to (23.147295 46.298204 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0811135 5.0811135 3.6150001 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -46.298204 0.0000000) to (23.147295 46.298204 3.6150001) create_atoms CPU = 0.001 seconds 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0811135 5.0811135 3.6150001 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -46.298204 0.0000000) to (23.147295 46.298204 3.6150001) create_atoms CPU = 0.000 seconds 330 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 22 1 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 654 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_266134052596_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 4.953 | 4.953 | 4.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2270.1135 0 -2270.1135 23890.988 81 0 -2308.9276 0 -2308.9276 -457.22358 Loop time of 1.14762 on 1 procs for 81 steps with 654 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 = -2270.11347007021 -2308.92562066782 -2308.92762299182 Force two-norm initial, final = 37.461809 0.14555696 Force max component initial, final = 11.488715 0.041583159 Final line search alpha, max atom move = 1.0000000 0.041583159 Iterations, force evaluations = 81 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1154 | 1.1154 | 1.1154 | 0.0 | 97.19 Neigh | 0.016536 | 0.016536 | 0.016536 | 0.0 | 1.44 Comm | 0.0097004 | 0.0097004 | 0.0097004 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006016 | | | 0.52 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835.00 ave 6835 max 6835 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: 147120.0 ave 147120 max 147120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147120 Ave neighs/atom = 224.95413 Neighbor list builds = 2 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.953 | 4.953 | 4.953 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -2308.9276 0 -2308.9276 -457.22358 7748.2334 84 0 -2308.9392 0 -2308.9392 174.38755 7744.664 Loop time of 0.0426554 on 1 procs for 3 steps with 654 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 = -2308.92762299181 -2308.93860950169 -2308.93920692206 Force two-norm initial, final = 10.668773 1.9930741 Force max component initial, final = 10.434616 1.9128154 Final line search alpha, max atom move = 0.00032559668 0.00062280633 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041253 | 0.041253 | 0.041253 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028687 | 0.00028687 | 0.00028687 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001115 | | | 2.61 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6831.00 ave 6831 max 6831 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: 146824.0 ave 146824 max 146824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146824 Ave neighs/atom = 224.50153 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.091 | 5.091 | 5.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2308.9392 0 -2308.9392 174.38755 Loop time of 2.021e-06 on 1 procs for 0 steps with 654 atoms 148.4% 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 | | 2.021e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6831.00 ave 6831 max 6831 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: 146848.0 ave 146848 max 146848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146848 Ave neighs/atom = 224.53823 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.091 | 5.091 | 5.091 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 -2308.9392 -2308.9392 23.106093 92.596409 3.6197779 174.38755 174.38755 111.27822 15.647959 396.23647 2.3059791 156.30003 Loop time of 2.205e-06 on 1 procs for 0 steps with 654 atoms 181.4% 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 | | 2.205e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6831.00 ave 6831 max 6831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73424.0 ave 73424 max 73424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146848.0 ave 146848 max 146848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146848 Ave neighs/atom = 224.53823 Neighbor list builds = 0 Dangerous builds = 0 654 -2308.93920692207 eV 2.30597908865957 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01