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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -33.733489 0.0000000) to (41.314917 33.733489 6.9834956) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7217048 4.3371628 4.6556638 Created 836 atoms using lattice units in orthogonal box = (0.0000000 -33.733489 0.0000000) to (41.314917 33.733489 6.9834956) create_atoms CPU = 0.002 seconds 836 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7217048 4.3371628 4.6556638 Created 842 atoms using lattice units in orthogonal box = (0.0000000 -33.733489 0.0000000) to (41.314917 33.733489 6.9834956) create_atoms CPU = 0.001 seconds 842 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 = 14 23 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1670 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_492310898779_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 = 14 23 3 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5730.4591 0 -5730.4591 186570.1 113 0 -7123.1063 0 -7123.1063 -1222.2569 Loop time of 9.8602 on 1 procs for 113 steps with 1670 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5730.45906195892 -7123.09964688722 -7123.10632302894 Force two-norm initial, final = 2415.8553 0.25028604 Force max component initial, final = 459.91630 0.051961108 Final line search alpha, max atom move = 0.35839834 0.018622775 Iterations, force evaluations = 113 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7747 | 9.7747 | 9.7747 | 0.0 | 99.13 Neigh | 0.053232 | 0.053232 | 0.053232 | 0.0 | 0.54 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01927 | | | 0.20 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5123.00 ave 5123 max 5123 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: 108118.0 ave 108118 max 108118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108118 Ave neighs/atom = 64.741317 Neighbor list builds = 5 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 = 14 23 3 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.079 | 5.079 | 5.079 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -7123.1063 0 -7123.1063 -1222.2569 19465.744 116 0 -7123.1557 0 -7123.1557 4.1148763 19451.247 Loop time of 0.277039 on 1 procs for 3 steps with 1670 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 = -7123.10632302894 -7123.15472672611 -7123.15571959681 Force two-norm initial, final = 50.308420 0.95665624 Force max component initial, final = 47.675993 0.69553986 Final line search alpha, max atom move = 0.00010508561 7.3091234e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27518 | 0.27518 | 0.27518 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027352 | 0.00027352 | 0.00027352 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001584 | | | 0.57 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5120.00 ave 5120 max 5120 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: 108168.0 ave 108168 max 108168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108168 Ave neighs/atom = 64.771257 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 = 14 23 3 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) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7123.1557 0 -7123.1557 4.1148763 Loop time of 2.524e-06 on 1 procs for 0 steps with 1670 atoms 158.5% 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 | | 2.524e-06 | | |100.00 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5123.00 ave 5123 max 5123 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: 108172.0 ave 108172 max 108172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108172 Ave neighs/atom = 64.773653 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 = 14 23 3 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) = 5.217 | 5.217 | 5.217 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 -7123.1557 -7123.1557 41.311764 67.540839 6.9711954 4.1148763 4.1148763 -57.286434 37.237612 32.393452 2.2608055 1670.4334 Loop time of 2.492e-06 on 1 procs for 0 steps with 1670 atoms 240.8% 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 | | 2.492e-06 | | |100.00 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5123.00 ave 5123 max 5123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54086.0 ave 54086 max 54086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108172.0 ave 108172 max 108172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108172 Ave neighs/atom = 64.773653 Neighbor list builds = 0 Dangerous builds = 0 1670 -7123.15571959681 eV 2.26080552056071 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10