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 -34.7574 0) to (28.3769 34.7574 7.02147) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05385 4.01923 4.68098 Created 590 atoms create_atoms CPU = 0.00032115 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05385 4.01923 4.68098 Created 590 atoms create_atoms CPU = 0.000179052 secs 590 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 = 10 24 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 12 atoms, new total = 1168 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 = 10 24 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) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16102.862 0 -16102.862 15164.582 20 0 -16175.181 0 -16175.181 1645.5001 Loop time of 0.13191 on 1 procs for 20 steps with 1168 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16102.8616752 -16175.1717823 -16175.1811453 Force two-norm initial, final = 101.297 0.361113 Force max component initial, final = 28.2913 0.103499 Final line search alpha, max atom move = 1 0.103499 Iterations, force evaluations = 20 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13038 | 0.13038 | 0.13038 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007865 | | | 0.60 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4319 ave 4319 max 4319 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: 75324 ave 75324 max 75324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75324 Ave neighs/atom = 64.4897 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -16175.181 0 -16175.181 1645.5001 13850.679 21 0 -16175.19 0 -16175.19 3412.3045 13836.361 Loop time of 0.021765 on 1 procs for 1 steps with 1168 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16175.1811453 -16175.1811453 -16175.1903954 Force two-norm initial, final = 25.1679 0.510231 Force max component initial, final = 19.2752 0.251651 Final line search alpha, max atom move = 5.18801e-05 1.30557e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02141 | 0.02141 | 0.02141 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002737 | | | 1.26 Nlocal: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 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: 74964 ave 74964 max 74964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74964 Ave neighs/atom = 64.1815 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 = 10 24 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) = 4.748 | 4.748 | 4.748 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16175.19 0 -16175.19 3412.3045 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1168 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: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 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: 74976 ave 74976 max 74976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74976 Ave neighs/atom = 64.1918 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) = 4.748 | 4.748 | 4.748 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 -16175.19 -16175.19 28.363558 69.514775 7.0175265 3412.3045 3412.3045 29.126136 10235.285 -27.49781 2.2501298 842.21759 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1168 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: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37488 ave 37488 max 37488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74976 ave 74976 max 74976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74976 Ave neighs/atom = 64.1918 Neighbor list builds = 0 Dangerous builds = 0 1168 -16175.1903953743 eV 2.25012975128879 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