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 -41.4406 0) to (17.9427 41.4406 6.34371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98091 5.17962 6.34371 Created 396 atoms create_atoms CPU = 0.000307083 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98091 5.17962 6.34371 Created 396 atoms create_atoms CPU = 0.000155926 secs 396 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 = 6 28 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 23 atoms, new total = 769 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 = 6 28 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10448.479 0 -10448.479 47424.004 440 0 -10607.694 0 -10607.694 -53001.485 Loop time of 3.14885 on 1 procs for 440 steps with 769 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 = -10448.4790893 -10607.684778 -10607.6941909 Force two-norm initial, final = 111.735 0.405322 Force max component initial, final = 17.6933 0.128642 Final line search alpha, max atom move = 0.704061 0.0905717 Iterations, force evaluations = 440 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0989 | 3.0989 | 3.0989 | 0.0 | 98.41 Neigh | 0.015103 | 0.015103 | 0.015103 | 0.0 | 0.48 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01621 | | | 0.51 Nlocal: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3475 ave 3475 max 3475 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: 50526 ave 50526 max 50526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50526 Ave neighs/atom = 65.7035 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 : 440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 440 0 -10607.694 0 -10607.694 -53001.485 9433.8404 463 0 -10612.227 0 -10612.227 -14006.075 9205.0539 Loop time of 0.091399 on 1 procs for 23 steps with 769 atoms 109.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10607.6941909 -10612.2175427 -10612.2267253 Force two-norm initial, final = 413.393 1.7804 Force max component initial, final = 378.598 0.388646 Final line search alpha, max atom move = 9.99228e-05 3.88346e-05 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088803 | 0.088803 | 0.088803 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002092 | | | 2.29 Nlocal: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3480 ave 3480 max 3480 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: 50362 ave 50362 max 50362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50362 Ave neighs/atom = 65.4902 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 = 6 28 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) = 4.696 | 4.696 | 4.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10612.227 0 -10612.227 -14006.075 Loop time of 2.14577e-06 on 1 procs for 0 steps with 769 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: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3512 ave 3512 max 3512 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: 51236 ave 51236 max 51236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51236 Ave neighs/atom = 66.6268 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) = 4.696 | 4.696 | 4.696 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 -10612.227 -10612.227 17.531832 82.881258 6.3349429 -14006.075 -14006.075 -18.272947 -41932.402 -67.551842 2.2074713 2470.0829 Loop time of 1.90735e-06 on 1 procs for 0 steps with 769 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 | | 1.907e-06 | | |100.00 Nlocal: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3512 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25618 ave 25618 max 25618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51236 ave 51236 max 51236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51236 Ave neighs/atom = 66.6268 Neighbor list builds = 0 Dangerous builds = 0 769 -10612.2267253216 eV 2.20747127717009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions