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 = 2.8599998 2.8599998 2.8599998 Created orthogonal box = (0.0000000 -28.599998 0.0000000) to (14.299999 28.599998 2.8599998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0039997 4.0039997 2.8599998 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -28.599998 0.0000000) to (14.299999 28.599998 2.8599998) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0039997 4.0039997 2.8599998 Created 101 atoms using lattice units in orthogonal box = (0.0000000 -28.599998 0.0000000) to (14.299999 28.599998 2.8599998) create_atoms CPU = 0.001 seconds 101 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 = 6 22 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 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 201 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 = 6 22 2 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) = 4.381 | 4.381 | 4.381 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -211.33472 0 -211.33472 141410.65 99 0 -303.63448 0 -303.63448 17076.429 Loop time of 0.209037 on 1 procs for 99 steps with 201 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -211.334716168419 -303.6341978262 -303.634483457614 Force two-norm initial, final = 185.67204 0.069224180 Force max component initial, final = 93.110266 0.022820575 Final line search alpha, max atom move = 1.0000000 0.022820575 Iterations, force evaluations = 99 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19132 | 0.19132 | 0.19132 | 0.0 | 91.52 Neigh | 0.0044394 | 0.0044394 | 0.0044394 | 0.0 | 2.12 Comm | 0.0079095 | 0.0079095 | 0.0079095 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00537 | | | 2.57 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1914.00 ave 1914 max 1914 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: 11618.0 ave 11618 max 11618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11618 Ave neighs/atom = 57.800995 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 6 22 2 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.381 | 4.381 | 4.381 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -303.63448 0 -303.63448 17076.429 2339.3652 117 0 -304.03152 0 -304.03152 11.301157 2369.9023 Loop time of 0.0244473 on 1 procs for 18 steps with 201 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 = -303.634483457614 -304.031374421015 -304.031520880209 Force two-norm initial, final = 52.991633 0.45496486 Force max component initial, final = 49.740028 0.24615467 Final line search alpha, max atom move = 0.0034328109 0.00084500244 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020993 | 0.020993 | 0.020993 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007562 | 0.0007562 | 0.0007562 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002698 | | | 11.03 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1919.00 ave 1919 max 1919 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: 11626.0 ave 11626 max 11626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11626 Ave neighs/atom = 57.840796 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 = 6 22 2 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) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -304.03152 0 -304.03152 11.301157 Loop time of 6.264e-06 on 1 procs for 0 steps with 201 atoms 175.6% 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 | | 6.264e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1919.00 ave 1919 max 1919 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: 11606.0 ave 11606 max 11606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11606 Ave neighs/atom = 57.741294 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 = 6 22 2 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) = 4.519 | 4.519 | 4.519 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 -304.03152 -304.03152 14.354505 58.128079 2.8402479 11.301157 11.301157 -133.52531 2.16479 165.26399 2.3472686 110.35435 Loop time of 6.835e-06 on 1 procs for 0 steps with 201 atoms 219.5% 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 | | 6.835e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1919.00 ave 1919 max 1919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5803.00 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11606.0 ave 11606 max 11606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11606 Ave neighs/atom = 57.741294 Neighbor list builds = 0 Dangerous builds = 0 201 -304.031520880209 eV 2.34726864634544 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00