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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -30.841131 0.0000000) to (10.279427 30.841131 2.8510000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9536257 3.9536257 2.8510000 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -30.841131 0.0000000) to (10.279427 30.841131 2.8510000) create_atoms CPU = 0.001 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9536257 3.9536257 2.8510000 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -30.841131 0.0000000) to (10.279427 30.841131 2.8510000) create_atoms CPU = 0.001 seconds 79 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 ghost atom cutoff = 6 binsize = 3, bins = 4 21 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 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_549900287421_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 ghost atom cutoff = 6 binsize = 3, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -652.06197 0 -652.06197 66.300223 18 0 -656.68357 0 -656.68357 -11631.083 Loop time of 0.352587 on 1 procs for 18 steps with 154 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 = -652.061965632459 -656.683041238088 -656.683565844935 Force two-norm initial, final = 10.139876 0.071795466 Force max component initial, final = 4.2037632 0.019669024 Final line search alpha, max atom move = 1.0000000 0.019669024 Iterations, force evaluations = 18 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35032 | 0.35032 | 0.35032 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 0.30 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1826.00 ave 1826 max 1826 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: 9924.00 ave 9924 max 9924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9924 Ave neighs/atom = 64.441558 Neighbor list builds = 0 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 ghost atom cutoff = 6 binsize = 3, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -656.68357 0 -656.68357 -11631.083 1807.7002 30 0 -656.84125 0 -656.84125 2223.0594 1792.8772 Loop time of 0.177951 on 1 procs for 12 steps with 154 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 = -656.683565844935 -656.841072223819 -656.841253780632 Force two-norm initial, final = 29.150515 0.22790429 Force max component initial, final = 28.746213 0.056017560 Final line search alpha, max atom move = 0.0017381996 9.7369702e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17549 | 0.17549 | 0.17549 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053642 | 0.00053642 | 0.00053642 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00193 | | | 1.08 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816.00 ave 1816 max 1816 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: 9898.00 ave 9898 max 9898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9898 Ave neighs/atom = 64.272727 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 ghost atom cutoff = 6 binsize = 3, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.84125 0 -656.84125 2223.0594 Loop time of 6.445e-06 on 1 procs for 0 steps with 154 atoms 155.2% 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 | | 6.445e-06 | | |100.00 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816.00 ave 1816 max 1816 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: 9944.00 ave 9944 max 9944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9944 Ave neighs/atom = 64.571429 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 ghost atom cutoff = 6 binsize = 3, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.525 | 4.525 | 4.525 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 -656.84125 -656.84125 10.312061 61.682263 2.8186735 2223.0594 2223.0594 -24.692252 6644.3788 49.491607 2.3187795 152.92768 Loop time of 7.127e-06 on 1 procs for 0 steps with 154 atoms 196.4% 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 | | 7.127e-06 | | |100.00 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4972.00 ave 4972 max 4972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9944.00 ave 9944 max 9944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9944 Ave neighs/atom = 64.571429 Neighbor list builds = 0 Dangerous builds = 0 154 -656.841253780632 eV 2.31877951714522 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00