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 -72.5184 0) to (44.406 72.5184 8.97137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13539 5.17962 5.98091 Created 2357 atoms create_atoms CPU = 0.00100493 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13539 5.17962 5.98091 Created 2357 atoms create_atoms CPU = 0.00087595 secs 2357 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 = 15 49 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 40 atoms, new total = 4674 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 = 15 49 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) = 6.268 | 6.268 | 6.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -64110.335 0 -64110.335 3659.1093 350 0 -64316.002 0 -64316.002 -36628.401 Loop time of 14.6537 on 1 procs for 350 steps with 4674 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 = -64110.3349961 -64315.9379678 -64316.0019475 Force two-norm initial, final = 86.8718 0.9671 Force max component initial, final = 14.0353 0.180809 Final line search alpha, max atom move = 0.508781 0.0919922 Iterations, force evaluations = 350 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.488 | 14.488 | 14.488 | 0.0 | 98.87 Neigh | 0.057434 | 0.057434 | 0.057434 | 0.0 | 0.39 Comm | 0.04783 | 0.04783 | 0.04783 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06019 | | | 0.41 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10375 ave 10375 max 10375 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: 329652 ave 329652 max 329652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329652 Ave neighs/atom = 70.5289 Neighbor list builds = 5 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 : 350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.268 | 6.268 | 6.268 Mbytes Step Temp E_pair E_mol TotEng Press Volume 350 0 -64316.002 0 -64316.002 -36628.401 57780.084 370 0 -64331.617 0 -64331.617 -9832.3243 56702.163 Loop time of 0.417959 on 1 procs for 20 steps with 4674 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -64316.0019475 -64331.6112921 -64331.6171187 Force two-norm initial, final = 1716.84 6.11533 Force max component initial, final = 1615.58 3.04225 Final line search alpha, max atom move = 5.06672e-05 0.000154142 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41009 | 0.41009 | 0.41009 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006606 | | | 1.58 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10338 ave 10338 max 10338 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: 324534 ave 324534 max 324534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324534 Ave neighs/atom = 69.4339 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 = 15 49 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/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) = 6.403 | 6.403 | 6.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -64331.617 0 -64331.617 -9832.3243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4674 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: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10414 ave 10414 max 10414 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: 330308 ave 330308 max 330308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330308 Ave neighs/atom = 70.6692 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) = 6.403 | 6.403 | 6.403 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 -64331.617 -64331.617 43.550245 145.03671 8.9769971 -9832.3243 -9832.3243 -76.487898 -29334.469 -86.015759 2.2649939 8909.1728 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4674 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 | | 2.146e-06 | | |100.00 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10414 ave 10414 max 10414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165154 ave 165154 max 165154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330308 ave 330308 max 330308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330308 Ave neighs/atom = 70.6692 Neighbor list builds = 0 Dangerous builds = 0 4674 -64331.6171187114 eV 2.26499388716721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions