LAMMPS (23 Jun 2022) 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 = 4.0860001 4.0860001 4.0860001 Created orthogonal box = (0 -41.266578 0) to (29.179877 41.266578 5.7784767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1493901 6.4731887 5.7784767 Created 408 atoms using lattice units in orthogonal box = (0 -41.266578 0) to (29.179877 41.266578 5.7784767) create_atoms CPU = 0.000 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1493901 6.4731887 5.7784767 Created 410 atoms using lattice units in orthogonal box = (0 -41.266578 0) to (29.179877 41.266578 5.7784767) create_atoms CPU = 0.000 seconds 410 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 9 24 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 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 808 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_055919219575_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2300.5636 0 -2300.5636 9827.9076 82 0 -2382.232 0 -2382.232 882.59051 Loop time of 0.221168 on 1 procs for 82 steps with 808 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2300.56362543273 -2382.22971420499 -2382.2319568995 Force two-norm initial, final = 77.329806 0.15640695 Force max component initial, final = 20.352738 0.028634021 Final line search alpha, max atom move = 1 0.028634021 Iterations, force evaluations = 82 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21064 | 0.21064 | 0.21064 | 0.0 | 95.24 Neigh | 0.0065919 | 0.0065919 | 0.0065919 | 0.0 | 2.98 Comm | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001755 | | | 0.79 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62944 ave 62944 max 62944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62944 Ave neighs/atom = 77.90099 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -2382.232 0 -2382.232 882.59051 13916.348 86 0 -2382.2915 0 -2382.2915 -278.86145 13929.361 Loop time of 0.00922141 on 1 procs for 4 steps with 808 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2382.2319568995 -2382.29061681052 -2382.2915332997 Force two-norm initial, final = 34.18864 4.7484335 Force max component initial, final = 33.04656 4.2174649 Final line search alpha, max atom move = 0.00037300405 0.0015731315 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0088123 | 0.0088123 | 0.0088123 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8319e-05 | 7.8319e-05 | 7.8319e-05 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003308 | | | 3.59 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62932 ave 62932 max 62932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62932 Ave neighs/atom = 77.886139 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.73 | 4.73 | 4.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2382.2915 0 -2382.2915 -278.86145 Loop time of 6.72e-07 on 1 procs for 0 steps with 808 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62888 ave 62888 max 62888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62888 Ave neighs/atom = 77.831683 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.73 | 4.73 | 4.73 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 -2382.2915 -2382.2915 29.142681 82.8037 5.7723408 -278.86145 -278.86145 -484.48091 -191.50242 -160.60103 2.660025 687.51002 Loop time of 4.71e-07 on 1 procs for 0 steps with 808 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31444 ave 31444 max 31444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62888 ave 62888 max 62888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62888 Ave neighs/atom = 77.831683 Neighbor list builds = 0 Dangerous builds = 0 808 -2382.2915332997 eV 2.6600250184639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00