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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -40.883613 0.0000000) to (17.701559 40.883613 6.2584463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9005197 5.1100000 6.2584463 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -40.883613 0.0000000) to (17.701559 40.883613 6.2584463) create_atoms CPU = 0.002 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9005197 5.1100000 6.2584463 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -40.883613 0.0000000) to (17.701559 40.883613 6.2584463) create_atoms CPU = 0.002 seconds 396 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 25 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 765 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_694335101831_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.970 | 4.970 | 4.970 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2598.4655 0 -2598.4655 43416.681 152 0 -2695.5375 0 -2695.5375 2991.3374 Loop time of 15.7707 on 1 procs for 152 steps with 765 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 = -2598.46552068328 -2695.53502349628 -2695.53748991523 Force two-norm initial, final = 102.76309 0.16263418 Force max component initial, final = 19.232369 0.046093167 Final line search alpha, max atom move = 1.0000000 0.046093167 Iterations, force evaluations = 152 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 99.37 Neigh | 0.038471 | 0.038471 | 0.038471 | 0.0 | 0.24 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02906 | | | 0.18 Nlocal: 765.000 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490.00 ave 4490 max 4490 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: 98208.0 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 128.37647 Neighbor list builds = 3 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152 0 -2695.5375 0 -2695.5375 2991.3374 9058.5214 154 0 -2695.5428 0 -2695.5428 2196.0722 9063.6384 Loop time of 0.282009 on 1 procs for 2 steps with 765 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 = -2695.53748991523 -2695.54215654797 -2695.54284768136 Force two-norm initial, final = 11.361133 0.16592255 Force max component initial, final = 11.355596 0.045937921 Final line search alpha, max atom move = 0.00024680146 1.1337546e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2799 | 0.2799 | 0.2799 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004806 | 0.0004806 | 0.0004806 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001624 | | | 0.58 Nlocal: 765.000 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467.00 ave 4467 max 4467 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: 98694.0 ave 98694 max 98694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98694 Ave neighs/atom = 129.01176 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2695.5428 0 -2695.5428 2196.0722 Loop time of 6.525e-06 on 1 procs for 0 steps with 765 atoms 183.9% 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 | | 6.525e-06 | | |100.00 Nlocal: 765.000 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470.00 ave 4470 max 4470 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: 98644.0 ave 98644 max 98644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98644 Ave neighs/atom = 128.94641 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.106 | 5.106 | 5.106 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 -2695.5428 -2695.5428 17.695032 81.767226 6.2642914 2196.0722 2196.0722 -1.7230856 6592.2558 -2.3160989 2.2991553 523.18427 Loop time of 6.856e-06 on 1 procs for 0 steps with 765 atoms 306.3% 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 | | 6.856e-06 | | |100.00 Nlocal: 765.000 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470.00 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49322.0 ave 49322 max 49322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98644.0 ave 98644 max 98644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98644 Ave neighs/atom = 128.94641 Neighbor list builds = 0 Dangerous builds = 0 765 -2695.54284768136 eV 2.29915533545275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16