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 = 3.6406460 3.6406460 3.6406460 Created orthogonal box = (0.0000000 -67.130196 0.0000000) to (33.565098 67.130196 3.6406460) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1334855 5.1334855 3.6406460 Created 679 atoms using lattice units in orthogonal box = (0.0000000 -67.130196 0.0000000) to (33.565098 67.130196 3.6406460) create_atoms CPU = 0.003 seconds 679 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1334855 5.1334855 3.6406460 Created 681 atoms using lattice units in orthogonal box = (0.0000000 -67.130196 0.0000000) to (33.565098 67.130196 3.6406460) create_atoms CPU = 0.002 seconds 681 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 28 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1360 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_945018740343_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.350 | 6.350 | 6.350 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4293.9957 0 -4293.9957 46993.427 83 0 -4448.2087 0 -4448.2087 3444.2564 Loop time of 20.0576 on 1 procs for 83 steps with 1360 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 = -4293.99567753572 -4448.20441775136 -4448.20868428619 Force two-norm initial, final = 328.39342 0.17303625 Force max component initial, final = 104.80194 0.013713878 Final line search alpha, max atom move = 1.0000000 0.013713878 Iterations, force evaluations = 83 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.874 | 19.874 | 19.874 | 0.0 | 99.08 Neigh | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.55 Comm | 0.047808 | 0.047808 | 0.047808 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02656 | | | 0.13 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14493.0 ave 14493 max 14493 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: 433804.0 ave 433804 max 433804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433804 Ave neighs/atom = 318.97353 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.350 | 6.350 | 6.350 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -4448.2087 0 -4448.2087 3444.2564 16406.437 88 0 -4448.3058 0 -4448.3058 46.111495 16445.423 Loop time of 1.12187 on 1 procs for 5 steps with 1360 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 = -4448.20868428614 -4448.30230729875 -4448.30575076945 Force two-norm initial, final = 70.082803 1.6392508 Force max component initial, final = 63.314052 1.2829216 Final line search alpha, max atom move = 9.0973613e-05 0.00011671201 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1126 | 1.1126 | 1.1126 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024434 | 0.0024434 | 0.0024434 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006859 | | | 0.61 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14493.0 ave 14493 max 14493 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: 433824.0 ave 433824 max 433824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433824 Ave neighs/atom = 318.98824 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.488 | 6.488 | 6.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4448.3058 0 -4448.3058 46.111495 Loop time of 6.364e-06 on 1 procs for 0 steps with 1360 atoms 204.3% 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 | | 6.364e-06 | | |100.00 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14493.0 ave 14493 max 14493 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: 433560.0 ave 433560 max 433560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433560 Ave neighs/atom = 318.79412 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.488 | 6.488 | 6.488 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 -4448.3058 -4448.3058 33.597161 134.73252 3.6330387 46.111495 46.111495 125.10656 -61.937223 75.165145 2.2873597 148.61022 Loop time of 6.746e-06 on 1 procs for 0 steps with 1360 atoms 326.1% 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 | | 6.746e-06 | | |100.00 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14493.0 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216780.0 ave 216780 max 216780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433560.0 ave 433560 max 433560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433560 Ave neighs/atom = 318.79412 Neighbor list builds = 0 Dangerous builds = 0 1360 -4448.30575076944 eV 2.28735971869415 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22