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 = 3.6147299 3.6147299 3.6147299 Created orthogonal box = (0.0000000 -47.954811 0.0000000) to (29.366204 47.954811 8.8542437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3393099 5.4494103 5.9028292 Created 1049 atoms using lattice units in orthogonal box = (0.0000000 -47.954811 0.0000000) to (29.366204 47.954811 8.8542437) create_atoms CPU = 0.005 seconds 1049 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3393099 5.4494103 5.9028292 Created 1073 atoms using lattice units in orthogonal box = (0.0000000 -47.954811 0.0000000) to (29.366204 47.954811 8.8542437) create_atoms CPU = 0.005 seconds 1073 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 35 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2122 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_887933271505_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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 35 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.041 | 5.041 | 5.041 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6981.1184 0 -6981.1184 67688.217 38 0 -7518.6897 0 -7518.6897 8656.0183 Loop time of 2.49356 on 1 procs for 38 steps with 2122 atoms 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6981.11840099028 -7518.68974510561 -7518.68974510561 Force two-norm initial, final = 376.93191 0.91123183 Force max component initial, final = 66.782327 0.17675505 Final line search alpha, max atom move = 1.3607572e-08 2.4052070e-09 Iterations, force evaluations = 38 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3972 | 2.3972 | 2.3972 | 0.0 | 96.14 Neigh | 0.052521 | 0.052521 | 0.052521 | 0.0 | 2.11 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02395 | | | 0.96 Nlocal: 2122.00 ave 2122 max 2122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5251.00 ave 5251 max 5251 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: 116030.0 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 54.679548 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 35 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.041 | 5.041 | 5.041 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -7518.6897 0 -7518.6897 8656.0183 24937.991 41 0 -7518.7234 0 -7518.7234 8304.4526 24944.178 Loop time of 0.516864 on 1 procs for 3 steps with 2122 atoms 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7518.68974510561 -7518.72082405522 -7518.72335276323 Force two-norm initial, final = 236.33815 226.95264 Force max component initial, final = 165.23615 159.44650 Final line search alpha, max atom move = 4.8861568e-08 7.7908062e-06 Iterations, force evaluations = 3 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49573 | 0.49573 | 0.49573 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037688 | 0.0037688 | 0.0037688 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01736 | | | 3.36 Nlocal: 2122.00 ave 2122 max 2122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241.00 ave 5241 max 5241 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: 115866.0 ave 115866 max 115866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115866 Ave neighs/atom = 54.602262 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 35 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.179 | 5.179 | 5.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7518.7234 0 -7518.7234 8304.4526 Loop time of 8.449e-06 on 1 procs for 0 steps with 2122 atoms 142.0% 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 | | 8.449e-06 | | |100.00 Nlocal: 2122.00 ave 2122 max 2122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241.00 ave 5241 max 5241 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: 115864.0 ave 115864 max 115864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115864 Ave neighs/atom = 54.601320 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 11 35 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.179 | 5.179 | 5.179 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 -7518.7234 -7518.7234 29.368341 95.919362 8.8548969 8304.4526 8304.4526 7282.5952 10242.365 7388.3972 2.2805444 711.33559 Loop time of 6.245e-06 on 1 procs for 0 steps with 2122 atoms 208.2% 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 | | 6.245e-06 | | |100.00 Nlocal: 2122.00 ave 2122 max 2122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5241.00 ave 5241 max 5241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57932.0 ave 57932 max 57932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115864.0 ave 115864 max 115864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115864 Ave neighs/atom = 54.601320 Neighbor list builds = 0 Dangerous builds = 0 2122 -7518.72335276323 eV 2.28054442892758 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03