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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -32.438895 0.0000000) to (14.045212 32.438895 4.9657324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6817374 4.0545035 4.9657324 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -32.438895 0.0000000) to (14.045212 32.438895 4.9657324) create_atoms CPU = 0.002 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6817374 4.0545035 4.9657324 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -32.438895 0.0000000) to (14.045212 32.438895 4.9657324) create_atoms CPU = 0.001 seconds 204 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 391 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1444.524 0 -1444.524 102860.84 240 0 -1576.0174 0 -1576.0174 -65377.735 Loop time of 3.45928 on 1 procs for 240 steps with 391 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 = -1444.52400482345 -1576.0161013193 -1576.01738731196 Force two-norm initial, final = 139.41679 0.13614913 Force max component initial, final = 32.432088 0.027320809 Final line search alpha, max atom move = 1.0000000 0.027320809 Iterations, force evaluations = 240 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3696 | 3.3696 | 3.3696 | 0.0 | 97.41 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.53 Comm | 0.039859 | 0.039859 | 0.039859 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03147 | | | 0.91 Nlocal: 391.000 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751.00 ave 3751 max 3751 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: 62112.0 ave 62112 max 62112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62112 Ave neighs/atom = 158.85422 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240 0 -1576.0174 0 -1576.0174 -65377.735 4524.8863 288 0 -1581.0654 0 -1581.0654 -15691.089 4303.5655 Loop time of 0.426523 on 1 procs for 48 steps with 391 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 = -1576.01738731196 -1581.06425306075 -1581.06535224821 Force two-norm initial, final = 257.42225 2.8997071 Force max component initial, final = 195.07239 2.1483334 Final line search alpha, max atom move = 0.00054436148 0.0011694700 Iterations, force evaluations = 48 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40681 | 0.40681 | 0.40681 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043502 | 0.0043502 | 0.0043502 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01537 | | | 3.60 Nlocal: 391.000 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732.00 ave 3732 max 3732 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: 62020.0 ave 62020 max 62020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62020 Ave neighs/atom = 158.61893 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1581.0654 0 -1581.0654 -15691.089 Loop time of 6.535e-06 on 1 procs for 0 steps with 391 atoms 168.3% 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 | | 6.535e-06 | | |100.00 Nlocal: 391.000 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3870.00 ave 3870 max 3870 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: 64378.0 ave 64378 max 64378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64378 Ave neighs/atom = 164.64962 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.613 | 4.613 | 4.613 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 -1581.0654 -1581.0654 13.706636 64.877791 4.839511 -15691.089 -15691.089 -780.52389 -46248.674 -44.069697 2.2217269 1857.7798 Loop time of 6.795e-06 on 1 procs for 0 steps with 391 atoms 264.9% 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 | | 6.795e-06 | | |100.00 Nlocal: 391.000 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3870.00 ave 3870 max 3870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32189.0 ave 32189 max 32189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64378.0 ave 64378 max 64378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64378 Ave neighs/atom = 164.64962 Neighbor list builds = 0 Dangerous builds = 0 391 -1581.06535224821 eV 2.22172685335587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04