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 = 3.6150000 3.6150000 3.6150000 Created orthogonal box = (0.0000000 -43.680211 0.0000000) to (53.497115 43.680211 8.8549054) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1298603 5.3852315 5.9032703 Created 1748 atoms using lattice units in orthogonal box = (0.0000000 -43.680211 0.0000000) to (53.497115 43.680211 8.8549054) create_atoms CPU = 0.003 seconds 1748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1298603 5.3852315 5.9032703 Created 1754 atoms using lattice units in orthogonal box = (0.0000000 -43.680211 0.0000000) to (53.497115 43.680211 8.8549054) create_atoms CPU = 0.002 seconds 1754 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 14 22 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 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 3482 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_128703483589_005#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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 7.384 | 7.384 | 7.384 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9709.9089 0 -9709.9089 156331.1 85 0 -12287.136 0 -12287.136 -3875.7741 Loop time of 4.62912 on 1 procs for 85 steps with 3482 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 = -9709.90886719918 -12287.1243745958 -12287.1355424876 Force two-norm initial, final = 3999.6849 0.31247432 Force max component initial, final = 783.47707 0.026491550 Final line search alpha, max atom move = 1.0000000 0.026491550 Iterations, force evaluations = 85 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4537 | 4.4537 | 4.4537 | 0.0 | 96.21 Neigh | 0.12002 | 0.12002 | 0.12002 | 0.0 | 2.59 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0326 | | | 0.70 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11437.0 ave 11437 max 11437 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: 615488.0 ave 615488 max 615488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615488 Ave neighs/atom = 176.76278 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.388 | 7.388 | 7.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -12287.136 0 -12287.136 -3875.7741 41383.671 89 0 -12287.337 0 -12287.337 -4.1271826 41267.736 Loop time of 0.259405 on 1 procs for 4 steps with 3482 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 = -12287.1355424876 -12287.3368454287 -12287.337375644 Force two-norm initial, final = 183.09003 0.39711808 Force max component initial, final = 140.93453 0.13839811 Final line search alpha, max atom move = 0.00022814153 3.1574356e-05 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25346 | 0.25346 | 0.25346 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081583 | 0.00081583 | 0.00081583 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005129 | | | 1.98 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11663.0 ave 11663 max 11663 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: 615148.0 ave 615148 max 615148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615148 Ave neighs/atom = 176.66513 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 7.526 | 7.526 | 7.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12287.337 0 -12287.337 -4.1271826 Loop time of 2.459e-06 on 1 procs for 0 steps with 3482 atoms 203.3% 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 | | 2.459e-06 | | |100.00 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11663.0 ave 11663 max 11663 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: 615888.0 ave 615888 max 615888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615888 Ave neighs/atom = 176.87766 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 7.526 | 7.526 | 7.526 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 -12287.337 -12287.337 53.458632 87.140847 8.858721 -4.1271826 -4.1271826 -5.369296 -4.6044404 -2.4078114 2.3629235 1389.0678 Loop time of 2.431e-06 on 1 procs for 0 steps with 3482 atoms 287.9% 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 | | 2.431e-06 | | |100.00 Nlocal: 3482.00 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11663.0 ave 11663 max 11663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307944.0 ave 307944 max 307944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615888.0 ave 615888 max 615888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615888 Ave neighs/atom = 176.87766 Neighbor list builds = 0 Dangerous builds = 0 3482 -12287.3366760039 eV 2.36292350228437 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05