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 -43.3395 0) to (53.0753 43.3395 8.97137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06575 5.57175 5.98091 Created 1684 atoms create_atoms CPU = 0.000802994 secs 1684 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06575 5.57175 5.98091 Created 1684 atoms create_atoms CPU = 0.000652075 secs 1684 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 = 18 29 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 29 atoms, new total = 3339 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 = 18 29 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) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -45698.719 0 -45698.719 13338.809 921 0 -46035.75 0 -46035.75 -53466.48 Loop time of 28.5108 on 1 procs for 921 steps with 3339 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 = -45698.7189415 -46035.7135949 -46035.7495045 Force two-norm initial, final = 101.536 0.740033 Force max component initial, final = 9.85205 0.167404 Final line search alpha, max atom move = 0.265232 0.0444009 Iterations, force evaluations = 921 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.189 | 28.189 | 28.189 | 0.0 | 98.87 Neigh | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.37 Comm | 0.095272 | 0.095272 | 0.095272 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1209 | | | 0.42 Nlocal: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7586 ave 7586 max 7586 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: 215080 ave 215080 max 215080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215080 Ave neighs/atom = 64.4145 Neighbor list builds = 12 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 : 921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press Volume 921 0 -46035.75 0 -46035.75 -53466.48 41272.892 955 0 -46071.17 0 -46071.17 -23477.062 40528.739 Loop time of 0.597106 on 1 procs for 34 steps with 3339 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -46035.7495045 -46071.1464994 -46071.1702887 Force two-norm initial, final = 2074.08 4.79013 Force max component initial, final = 2071.71 0.616487 Final line search alpha, max atom move = 2.78228e-05 1.71524e-05 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57682 | 0.57682 | 0.57682 | 0.0 | 96.60 Neigh | 0.0088761 | 0.0088761 | 0.0088761 | 0.0 | 1.49 Comm | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009529 | | | 1.60 Nlocal: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7591 ave 7591 max 7591 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: 217050 ave 217050 max 217050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217050 Ave neighs/atom = 65.0045 Neighbor list builds = 1 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 = 18 29 4 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) = 5.804 | 5.804 | 5.804 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46071.17 0 -46071.17 -23477.062 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3339 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: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570 ave 7570 max 7570 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: 217280 ave 217280 max 217280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217280 Ave neighs/atom = 65.0734 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) = 5.804 | 5.804 | 5.804 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 -46071.17 -46071.17 51.329613 86.678959 9.1092246 -23477.062 -23477.062 0.50266093 -70406.944 -24.745353 2.1828066 6960.2213 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3339 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: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570 ave 7570 max 7570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108640 ave 108640 max 108640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217280 ave 217280 max 217280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217280 Ave neighs/atom = 65.0734 Neighbor list builds = 0 Dangerous builds = 0 3339 -46071.1702886802 eV 2.18280662929361 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions