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 = 3.66255 3.66255 3.66255 Created orthogonal box = (0 -57.6815 0) to (35.3203 57.6815 8.97137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69682 5.58172 5.98091 Created 1490 atoms create_atoms CPU = 0.000773907 secs 1490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69682 5.58172 5.98091 Created 1490 atoms create_atoms CPU = 0.000609875 secs 1490 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 = 12 39 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 41 atoms, new total = 2939 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 = 12 39 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) = 5.623 | 5.623 | 5.623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -40289.097 0 -40289.097 260.70929 480 0 -40492.184 0 -40492.184 -55876.2 Loop time of 14.208 on 1 procs for 480 steps with 2939 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 = -40289.09675 -40492.1508939 -40492.1844191 Force two-norm initial, final = 62.6995 0.567826 Force max component initial, final = 10.9796 0.147968 Final line search alpha, max atom move = 0.95278 0.140981 Iterations, force evaluations = 480 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.052 | 14.052 | 14.052 | 0.0 | 98.90 Neigh | 0.05454 | 0.05454 | 0.05454 | 0.0 | 0.38 Comm | 0.046213 | 0.046213 | 0.046213 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05525 | | | 0.39 Nlocal: 2939 ave 2939 max 2939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 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: 190462 ave 190462 max 190462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190462 Ave neighs/atom = 64.805 Neighbor list builds = 8 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 : 480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step Temp E_pair E_mol TotEng Press Volume 480 0 -40492.184 0 -40492.184 -55876.2 36555.222 528 0 -40550.939 0 -40550.939 -11662.002 35534.633 Loop time of 0.672836 on 1 procs for 48 steps with 2939 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 = -40492.1844191 -40550.9178518 -40550.9387043 Force two-norm initial, final = 2450.15 7.96681 Force max component initial, final = 2450.07 1.48377 Final line search alpha, max atom move = 3.37178e-05 5.00295e-05 Iterations, force evaluations = 48 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65402 | 0.65402 | 0.65402 | 0.0 | 97.20 Neigh | 0.005548 | 0.005548 | 0.005548 | 0.0 | 0.82 Comm | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01105 | | | 1.64 Nlocal: 2939 ave 2939 max 2939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 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: 194308 ave 194308 max 194308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194308 Ave neighs/atom = 66.1136 Neighbor list builds = 1 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 = 12 39 4 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) = 5.38 | 5.38 | 5.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -40550.939 0 -40550.939 -11662.002 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2939 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: 2939 ave 2939 max 2939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 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: 194524 ave 194524 max 194524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194524 Ave neighs/atom = 66.1871 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) = 5.38 | 5.38 | 5.38 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 -40550.939 -40550.939 33.668909 115.36296 9.148637 -11662.002 -11662.002 33.030141 -34950.816 -68.221856 2.2435758 5993.9118 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2939 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 | | 1.192e-06 | | |100.00 Nlocal: 2939 ave 2939 max 2939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97262 ave 97262 max 97262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194524 ave 194524 max 194524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194524 Ave neighs/atom = 66.1871 Neighbor list builds = 0 Dangerous builds = 0 2939 -40550.9387042505 eV 2.24357578674676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions