LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -54.088 0) to (27.0426 54.088 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95004 3.95004 2.8665 Created 357 atoms create_atoms CPU = 0.00018692 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95004 3.95004 2.8665 Created 357 atoms create_atoms CPU = 7.29561e-05 secs 357 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10 37 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 7 atoms, new total = 707 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 10 37 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9751.7582 0 -9751.7582 14934.74 101 0 -9801.763 0 -9801.763 -5391.323 Loop time of 0.709719 on 1 procs for 101 steps with 707 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9751.75824114 -9801.75414801 -9801.76299537 Force two-norm initial, final = 92.8265 0.353206 Force max component initial, final = 34.9674 0.123386 Final line search alpha, max atom move = 1 0.123386 Iterations, force evaluations = 101 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69764 | 0.69764 | 0.69764 | 0.0 | 98.30 Neigh | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 0.41 Comm | 0.00582 | 0.00582 | 0.00582 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003378 | | | 0.48 Nlocal: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4958 ave 4958 max 4958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45350 ave 45350 max 45350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45350 Ave neighs/atom = 64.1443 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -9801.763 0 -9801.763 -5391.323 8385.5382 104 0 -9801.816 0 -9801.816 -648.81711 8362.3093 Loop time of 0.0231271 on 1 procs for 3 steps with 707 atoms 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9801.76299537 -9801.8121828 -9801.81602761 Force two-norm initial, final = 43.0723 3.00693 Force max component initial, final = 36.5958 2.31808 Final line search alpha, max atom move = 0.000169525 0.000392973 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022514 | 0.022514 | 0.022514 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000469 | | | 2.03 Nlocal: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45348 ave 45348 max 45348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45348 Ave neighs/atom = 64.1414 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 = 10 37 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9801.816 0 -9801.816 -648.81711 Loop time of 9.53674e-07 on 1 procs for 0 steps with 707 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4965 ave 4965 max 4965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45356 ave 45356 max 45356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45356 Ave neighs/atom = 64.1528 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.676 | 4.676 | 4.676 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 -9801.816 -9801.816 27.038876 108.17593 2.8589525 -648.81711 -648.81711 -360.2719 -1143.2169 -442.96256 2.2708265 224.99213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 707 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4965 ave 4965 max 4965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22678 ave 22678 max 22678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45356 ave 45356 max 45356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45356 Ave neighs/atom = 64.1528 Neighbor list builds = 0 Dangerous builds = 0 707 -9801.81602761049 eV 2.27082654449626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions