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 -32.0514 0) to (6.4097 32.0514 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84582 3.84582 2.8665 Created 51 atoms create_atoms CPU = 0.000132084 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84582 3.84582 2.8665 Created 51 atoms create_atoms CPU = 1.88351e-05 secs 51 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 22 1 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 4 atoms, new total = 98 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 22 1 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) = 4.378 | 4.378 | 4.378 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1355.7572 0 -1355.7572 -7422.2332 28 0 -1357.2766 0 -1357.2766 -20577.669 Loop time of 0.0197451 on 1 procs for 28 steps with 98 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1355.75723758 -1357.27535243 -1357.27662375 Force two-norm initial, final = 2.48749 0.108227 Force max component initial, final = 1.15474 0.0270183 Final line search alpha, max atom move = 1 0.0270183 Iterations, force evaluations = 28 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019124 | 0.019124 | 0.019124 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001979 | | | 1.00 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1759 ave 1759 max 1759 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: 6238 ave 6238 max 6238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6238 Ave neighs/atom = 63.6531 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.378 | 4.378 | 4.378 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1357.2766 0 -1357.2766 -20577.669 1177.787 35 0 -1357.3494 0 -1357.3494 -3855.0631 1166.0348 Loop time of 0.003335 on 1 procs for 7 steps with 98 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1357.27662375 -1357.34847259 -1357.34935589 Force two-norm initial, final = 19.9283 0.196301 Force max component initial, final = 15.1861 0.0928346 Final line search alpha, max atom move = 0.00101904 9.4602e-05 Iterations, force evaluations = 7 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031049 | 0.0031049 | 0.0031049 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001645 | | | 4.93 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1759 ave 1759 max 1759 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: 6264 ave 6264 max 6264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6264 Ave neighs/atom = 63.9184 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 22 1 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) = 4.515 | 4.515 | 4.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1357.3494 0 -1357.3494 -3855.0631 Loop time of 1.19209e-06 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1759 ave 1759 max 1759 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: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6268 Ave neighs/atom = 63.9592 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) = 4.515 | 4.515 | 4.515 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 -1357.3494 -1357.3494 6.3904749 64.102724 2.8464391 -3855.0631 -3855.0631 127.1757 -11681.838 -10.526468 2.4153335 71.3758 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1759 ave 1759 max 1759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6268 Ave neighs/atom = 63.9592 Neighbor list builds = 0 Dangerous builds = 0 98 -1357.34935588759 eV 2.41533348337018 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