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 = 2.8502431 2.8502431 2.8502431 Created orthogonal box = (0.0000000 -34.439618 0.0000000) to (42.179746 34.439618 6.9816412) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0446331 4.2459803 4.6544275 Created 871 atoms using lattice units in orthogonal box = (0.0000000 -34.439618 0.0000000) to (42.179746 34.439618 6.9816412) create_atoms CPU = 0.001 seconds 871 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0446331 4.2459803 4.6544275 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -34.439618 0.0000000) to (42.179746 34.439618 6.9816412) create_atoms CPU = 0.001 seconds 877 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1741 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_304347095149_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5592.0384 0 -5592.0384 196415.71 130 0 -7429.0497 0 -7429.0497 -1891.7841 Loop time of 23.7553 on 1 procs for 130 steps with 1741 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 = -5592.03835738528 -7429.0430154359 -7429.04970675205 Force two-norm initial, final = 2756.6272 0.28146456 Force max component initial, final = 547.86394 0.10394989 Final line search alpha, max atom move = 1.0000000 0.10394989 Iterations, force evaluations = 130 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.647 | 23.647 | 23.647 | 0.0 | 99.55 Neigh | 0.06879 | 0.06879 | 0.06879 | 0.0 | 0.29 Comm | 0.01606 | 0.01606 | 0.01606 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02323 | | | 0.10 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693.00 ave 5693 max 5693 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: 114224.0 ave 114224 max 114224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114224 Ave neighs/atom = 65.608271 Neighbor list builds = 6 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.120 | 5.120 | 5.120 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -7429.0497 0 -7429.0497 -1891.7841 20283.823 133 0 -7429.1182 0 -7429.1182 98.916786 20259.28 Loop time of 0.491442 on 1 procs for 3 steps with 1741 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 = -7429.0497067521 -7429.11785667236 -7429.11816335704 Force two-norm initial, final = 64.145730 2.3134209 Force max component initial, final = 61.298622 1.8118681 Final line search alpha, max atom move = 0.00030918186 0.00056019674 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4899 | 0.4899 | 0.4899 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022235 | 0.00022235 | 0.00022235 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001316 | | | 0.27 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693.00 ave 5693 max 5693 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: 114186.0 ave 114186 max 114186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114186 Ave neighs/atom = 65.586445 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.257 | 5.257 | 5.257 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7429.1182 0 -7429.1182 98.916786 Loop time of 1.828e-06 on 1 procs for 0 steps with 1741 atoms 164.1% 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 | | 1.828e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693.00 ave 5693 max 5693 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: 114196.0 ave 114196 max 114196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114196 Ave neighs/atom = 65.592188 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.257 | 5.257 | 5.257 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 -7429.1182 -7429.1182 42.167452 68.955766 6.9674853 98.916786 98.916786 60.0917 143.44823 93.210427 2.2320081 1744.0218 Loop time of 1.743e-06 on 1 procs for 0 steps with 1741 atoms 172.1% 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 | | 1.743e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693.00 ave 5693 max 5693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57098.0 ave 57098 max 57098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114196.0 ave 114196 max 114196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114196 Ave neighs/atom = 65.592188 Neighbor list builds = 0 Dangerous builds = 0 1741 -7429.11816335704 eV 2.23200805106484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24