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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -33.9198 0) to (41.5396 33.9198 7.02147) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74738 4.36075 4.68098 Created 845 atoms create_atoms CPU = 0.000455141 secs 845 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74738 4.36075 4.68098 Created 845 atoms create_atoms CPU = 0.00031805 secs 845 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 = 14 23 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 = 1667 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 = 14 23 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) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -22979.411 0 -22979.411 18155.129 41 0 -23084.837 0 -23084.837 -3714.2467 Loop time of 0.689727 on 1 procs for 41 steps with 1667 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 = -22979.4109005 -23084.8182203 -23084.8368336 Force two-norm initial, final = 114.076 0.521612 Force max component initial, final = 17.36 0.116437 Final line search alpha, max atom move = 0.672727 0.0783302 Iterations, force evaluations = 41 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68063 | 0.68063 | 0.68063 | 0.0 | 98.68 Neigh | 0.00331 | 0.00331 | 0.00331 | 0.0 | 0.48 Comm | 0.0028121 | 0.0028121 | 0.0028121 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002976 | | | 0.43 Nlocal: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 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: 107466 ave 107466 max 107466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107466 Ave neighs/atom = 64.4667 Neighbor list builds = 1 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -23084.837 0 -23084.837 -3714.2467 19786.725 43 0 -23084.889 0 -23084.889 -523.87181 19749.931 Loop time of 0.0367 on 1 procs for 2 steps with 1667 atoms 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23084.8368336 -23084.8824531 -23084.8893192 Force two-norm initial, final = 67.0666 6.90935 Force max component initial, final = 63.5631 6.80862 Final line search alpha, max atom move = 4.63792e-05 0.000315778 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036051 | 0.036051 | 0.036051 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005231 | | | 1.43 Nlocal: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379 ave 5379 max 5379 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: 107454 ave 107454 max 107454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107454 Ave neighs/atom = 64.4595 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 = 14 23 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) = 5.228 | 5.228 | 5.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -23084.889 0 -23084.889 -523.87181 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1667 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: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 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: 107474 ave 107474 max 107474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107474 Ave neighs/atom = 64.4715 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) = 5.228 | 5.228 | 5.228 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 -23084.889 -23084.889 41.529646 67.839613 7.0100966 -523.87181 -523.87181 552.20402 -2209.0038 85.184318 2.2333281 1252.208 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1667 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: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53737 ave 53737 max 53737 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107474 ave 107474 max 107474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107474 Ave neighs/atom = 64.4715 Neighbor list builds = 0 Dangerous builds = 0 1667 -23084.889319213 eV 2.23332807390623 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions