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 -64.6971 0) to (37.3508 64.6971 6.34371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74627 5.80582 6.34371 Created 1249 atoms create_atoms CPU = 0.000844002 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74627 5.80582 6.34371 Created 1249 atoms create_atoms CPU = 0.000729799 secs 1249 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 = 13 44 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 13 atoms, new total = 2485 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 = 13 44 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) = 5.249 | 5.249 | 5.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -34072.912 0 -34072.912 6832.7792 532 0 -34261.405 0 -34261.405 -55934.505 Loop time of 13.2731 on 1 procs for 532 steps with 2485 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 = -34072.9117856 -34261.3737885 -34261.4051885 Force two-norm initial, final = 77.2685 0.777473 Force max component initial, final = 9.97415 0.279724 Final line search alpha, max atom move = 0.248072 0.0693916 Iterations, force evaluations = 532 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.115 | 13.115 | 13.115 | 0.0 | 98.81 Neigh | 0.056012 | 0.056012 | 0.056012 | 0.0 | 0.42 Comm | 0.049759 | 0.049759 | 0.049759 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05242 | | | 0.39 Nlocal: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7885 ave 7885 max 7885 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: 162402 ave 162402 max 162402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162402 Ave neighs/atom = 65.3529 Neighbor list builds = 9 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 : 532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.257 | 5.257 | 5.257 Mbytes Step Temp E_pair E_mol TotEng Press Volume 532 0 -34261.405 0 -34261.405 -55934.505 30659.007 559 0 -34280.173 0 -34280.173 -13499.825 29832.118 Loop time of 0.287014 on 1 procs for 27 steps with 2485 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -34261.4051885 -34280.1624168 -34280.1726562 Force two-norm initial, final = 1483.09 4.76867 Force max component initial, final = 1373.17 2.04985 Final line search alpha, max atom move = 4.99728e-05 0.000102437 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28046 | 0.28046 | 0.28046 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00538 | | | 1.87 Nlocal: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 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: 162114 ave 162114 max 162114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162114 Ave neighs/atom = 65.237 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 = 13 44 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) = 5.394 | 5.394 | 5.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -34280.173 0 -34280.173 -13499.825 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2485 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: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 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: 165064 ave 165064 max 165064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165064 Ave neighs/atom = 66.4241 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) = 5.394 | 5.394 | 5.394 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 -34280.173 -34280.173 36.361575 129.39421 6.3405444 -13499.825 -13499.825 -85.752446 -40303.686 -110.03537 2.1796356 5741.3106 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2485 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: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82532 ave 82532 max 82532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165064 ave 165064 max 165064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165064 Ave neighs/atom = 66.4241 Neighbor list builds = 0 Dangerous builds = 0 2485 -34280.1726562418 eV 2.17963558850514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions