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 (6.34371 41.4406 8.97137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34371 5.17962 5.98091 Created 198 atoms create_atoms CPU = 0.000260115 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.34371 5.17962 5.98091 Created 198 atoms create_atoms CPU = 0.000134945 secs 198 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 = 3 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 10 atoms, new total = 386 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 = 3 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) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5199.5111 0 -5199.5111 90245.582 320 0 -5317.9927 0 -5317.9927 -37492.576 Loop time of 1.33014 on 1 procs for 320 steps with 386 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 = -5199.51109089 -5317.98741499 -5317.99270975 Force two-norm initial, final = 91.4467 0.288728 Force max component initial, final = 17.6793 0.0840711 Final line search alpha, max atom move = 1 0.0840711 Iterations, force evaluations = 320 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 98.21 Neigh | 0.0060799 | 0.0060799 | 0.0060799 | 0.0 | 0.46 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007262 | | | 0.55 Nlocal: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2591 ave 2591 max 2591 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: 26786 ave 26786 max 26786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26786 Ave neighs/atom = 69.3938 Neighbor list builds = 6 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -5317.9927 0 -5317.9927 -37492.576 4716.9202 329 0 -5318.588 0 -5318.588 -14701 4646.4752 Loop time of 0.026031 on 1 procs for 9 steps with 386 atoms 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5317.99270975 -5318.58572919 -5318.58801587 Force two-norm initial, final = 111.071 1.64136 Force max component initial, final = 85.3804 1.45823 Final line search alpha, max atom move = 0.000160894 0.000234621 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025183 | 0.025183 | 0.025183 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006254 | | | 2.40 Nlocal: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2616 ave 2616 max 2616 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: 26540 ave 26540 max 26540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26540 Ave neighs/atom = 68.7565 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 = 3 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) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5318.588 0 -5318.588 -14701 Loop time of 9.53674e-07 on 1 procs for 0 steps with 386 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: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646 ave 2646 max 2646 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: 26760 ave 26760 max 26760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26760 Ave neighs/atom = 69.3264 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) = 4.598 | 4.598 | 4.598 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 -5318.588 -5318.588 6.3035006 82.881258 8.8937616 -14701 -14701 499.63351 -44445.748 -156.88558 2.2569734 885.84861 Loop time of 9.53674e-07 on 1 procs for 0 steps with 386 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: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646 ave 2646 max 2646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13380 ave 13380 max 13380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26760 ave 26760 max 26760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26760 Ave neighs/atom = 69.3264 Neighbor list builds = 0 Dangerous builds = 0 386 -5318.58801586997 eV 2.25697336273357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions