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 = 3.5878697 3.5878697 3.5878697 Created orthogonal box = (0.0000000 -64.581655 0.0000000) to (45.666126 64.581655 5.0740140) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2015727 5.9797829 5.0740140 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -64.581655 0.0000000) to (45.666126 64.581655 5.0740140) create_atoms CPU = 0.004 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2015727 5.9797829 5.0740140 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -64.581655 0.0000000) to (45.666126 64.581655 5.0740140) create_atoms CPU = 0.004 seconds 1298 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 12 32 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 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2590 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_987541074959_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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8826.5899 0 -8826.5899 27323.471 114 0 -9101.5971 0 -9101.5971 2762.3699 Loop time of 12.0136 on 1 procs for 114 steps with 2590 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8826.58992890129 -9101.58801537965 -9101.59707264807 Force two-norm initial, final = 379.14556 0.31290352 Force max component initial, final = 86.906771 0.065926353 Final line search alpha, max atom move = 1.0000000 0.065926353 Iterations, force evaluations = 114 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.914 | 11.914 | 11.914 | 0.0 | 99.17 Neigh | 0.028173 | 0.028173 | 0.028173 | 0.0 | 0.23 Comm | 0.037583 | 0.037583 | 0.037583 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03381 | | | 0.28 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14354.0 ave 14354 max 14354 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: 519760.0 ave 519760 max 519760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519760 Ave neighs/atom = 200.67954 Neighbor list builds = 1 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -9101.5971 0 -9101.5971 2762.3699 29928.503 117 0 -9101.6855 0 -9101.6855 -1.1787526 29986.428 Loop time of 0.337766 on 1 procs for 3 steps with 2590 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9101.59707264807 -9101.68419277495 -9101.68545713563 Force two-norm initial, final = 101.76747 0.62359240 Force max component initial, final = 89.613373 0.40799510 Final line search alpha, max atom move = 8.2225374e-05 3.3547550e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33349 | 0.33349 | 0.33349 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073676 | 0.00073676 | 0.00073676 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003544 | | | 1.05 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14987.0 ave 14987 max 14987 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: 519400.0 ave 519400 max 519400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519400 Ave neighs/atom = 200.54054 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9101.6855 0 -9101.6855 -1.1787526 Loop time of 2.436e-06 on 1 procs for 0 steps with 2590 atoms 164.2% 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 | | 2.436e-06 | | |100.00 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14970.0 ave 14970 max 14970 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: 519316.0 ave 519316 max 519316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519316 Ave neighs/atom = 200.50811 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 10.34 | 10.34 | 10.34 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 -9101.6855 -9101.6855 45.752132 129.12268 5.0758741 -1.1787526 -1.1787526 -9.1974151 -16.146035 21.807193 2.354092 1600.3874 Loop time of 2.451e-06 on 1 procs for 0 steps with 2590 atoms 244.8% 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 | | 2.451e-06 | | |100.00 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14970.0 ave 14970 max 14970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259658.0 ave 259658 max 259658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519316.0 ave 519316 max 519316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519316 Ave neighs/atom = 200.50811 Neighbor list builds = 0 Dangerous builds = 0 2590 -9101.68545713563 eV 2.35409202923516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12