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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -63.011487 0.0000000) to (36.379699 63.011487 6.1787846) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5968767 5.6548770 6.1787846 Created 1248 atoms using lattice units in orthogonal box = (0.0000000 -63.011487 0.0000000) to (36.379699 63.011487 6.1787846) create_atoms CPU = 0.003 seconds 1248 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5968767 5.6548770 6.1787846 Created 1252 atoms using lattice units in orthogonal box = (0.0000000 -63.011487 0.0000000) to (36.379699 63.011487 6.1787846) create_atoms CPU = 0.002 seconds 1252 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 46 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2500 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_196726067688_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 46 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.302 | 5.302 | 5.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10055.242 0 -10055.242 51698.447 59 0 -10542.172 0 -10542.172 41058.465 Loop time of 7.19049 on 1 procs for 59 steps with 2500 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10055.2422013376 -10542.163279128 -10542.1723932625 Force two-norm initial, final = 428.10930 0.43017597 Force max component initial, final = 61.431343 0.036889716 Final line search alpha, max atom move = 1.0000000 0.036889716 Iterations, force evaluations = 59 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1394 | 7.1394 | 7.1394 | 0.0 | 99.29 Neigh | 0.026805 | 0.026805 | 0.026805 | 0.0 | 0.37 Comm | 0.0098572 | 0.0098572 | 0.0098572 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01442 | | | 0.20 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7947.00 ave 7947 max 7947 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: 140520.0 ave 140520 max 140520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140520 Ave neighs/atom = 56.208000 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 46 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.300 | 5.300 | 5.300 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -10542.172 0 -10542.172 41058.465 28327.737 66 0 -10546.314 0 -10546.314 -292.9211 28636.28 Loop time of 0.658356 on 1 procs for 7 steps with 2500 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 = -10542.1723932625 -10546.3126055603 -10546.3137000374 Force two-norm initial, final = 1269.6133 11.326353 Force max component initial, final = 862.58043 8.3190398 Final line search alpha, max atom move = 6.9032203e-05 0.00057428164 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65362 | 0.65362 | 0.65362 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058511 | 0.00058511 | 0.00058511 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004153 | | | 0.63 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903.00 ave 7903 max 7903 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: 141200.0 ave 141200 max 141200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141200 Ave neighs/atom = 56.480000 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 46 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.438 | 5.438 | 5.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10546.314 0 -10546.314 -292.9211 Loop time of 2.242e-06 on 1 procs for 0 steps with 2500 atoms 178.4% 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 | | 2.242e-06 | | |100.00 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783.00 ave 7783 max 7783 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: 139408.0 ave 139408 max 139408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139408 Ave neighs/atom = 55.763200 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 46 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.438 | 5.438 | 5.438 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 -10546.314 -10546.314 36.448145 126.79808 6.1962436 -292.9211 -292.9211 -466.31918 6.4272417 -418.87136 2.3010612 1279.9165 Loop time of 2.398e-06 on 1 procs for 0 steps with 2500 atoms 250.2% 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 | | 2.398e-06 | | |100.00 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783.00 ave 7783 max 7783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69704.0 ave 69704 max 69704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139408.0 ave 139408 max 139408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139408 Ave neighs/atom = 55.763200 Neighbor list builds = 0 Dangerous builds = 0 2500 -10546.3137000374 eV 2.30106120928108 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08