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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -53.154354 0.0000000) to (37.583315 53.154354 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9342077 6.0610601 4.9780317 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -53.154354 0.0000000) to (37.583315 53.154354 4.9780317) create_atoms CPU = 0.007 seconds 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9342077 6.0610601 4.9780317 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -53.154354 0.0000000) to (37.583315 53.154354 4.9780317) create_atoms CPU = 0.006 seconds 915 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1815 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_444394830472_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7992.8513 0 -7992.8513 8459.0432 23 0 -8047.6581 0 -8047.6581 -580.38214 Loop time of 3.19257 on 1 procs for 23 steps with 1815 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7992.85128980841 -8047.65410778822 -8047.65805394403 Force two-norm initial, final = 42.397407 0.94199275 Force max component initial, final = 6.8342753 0.24435335 Final line search alpha, max atom move = 0.59639994 0.14573233 Iterations, force evaluations = 23 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1747 | 3.1747 | 3.1747 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087821 | 0.0087821 | 0.0087821 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009082 | | | 0.28 Nlocal: 1815.00 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7482.00 ave 7482 max 7482 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: 141182.0 ave 141182 max 141182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141182 Ave neighs/atom = 77.786226 Neighbor list builds = 0 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -8047.6581 0 -8047.6581 -580.38214 19889.396 24 0 -8047.6628 0 -8047.6628 -933.894 19893.333 Loop time of 0.201009 on 1 procs for 1 steps with 1815 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8047.65805394403 -8047.65805394403 -8047.6627706625 Force two-norm initial, final = 16.801082 4.6250626 Force max component initial, final = 14.449142 3.8754309 Final line search alpha, max atom move = 6.9208261e-05 0.00026821184 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19892 | 0.19892 | 0.19892 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047336 | 0.00047336 | 0.00047336 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001618 | | | 0.81 Nlocal: 1815.00 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7482.00 ave 7482 max 7482 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: 141366.0 ave 141366 max 141366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141366 Ave neighs/atom = 77.887603 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.296 | 5.296 | 5.296 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8047.6628 0 -8047.6628 -933.894 Loop time of 5.893e-06 on 1 procs for 0 steps with 1815 atoms 203.6% 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 | | 5.893e-06 | | |100.00 Nlocal: 1815.00 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7482.00 ave 7482 max 7482 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: 141362.0 ave 141362 max 141362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141362 Ave neighs/atom = 77.885399 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.296 | 5.296 | 5.296 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 -8047.6628 -8047.6628 37.60146 106.30871 4.9766144 -933.894 -933.894 -188.8081 -2300.8419 -312.03201 2.3160012 753.65074 Loop time of 7.297e-06 on 1 procs for 0 steps with 1815 atoms 260.4% 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 | | 7.297e-06 | | |100.00 Nlocal: 1815.00 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7482.00 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70681.0 ave 70681 max 70681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141362.0 ave 141362 max 141362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141362 Ave neighs/atom = 77.885399 Neighbor list builds = 0 Dangerous builds = 0 1815 -8047.6627706625 eV 2.31600123274048 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04