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 -65.9295 0) to (46.6166 65.9295 5.17962) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33065 6.10424 5.17962 Created 1300 atoms create_atoms CPU = 0.000711203 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.33065 6.10424 5.17962 Created 1300 atoms create_atoms CPU = 0.000580072 secs 1300 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 = 16 44 2 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 32 atoms, new total = 2568 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 = 16 44 2 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) = 5.698 | 5.698 | 5.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -35232.579 0 -35232.579 614.31518 744 0 -35414.022 0 -35414.022 -63235.025 Loop time of 17.5883 on 1 procs for 744 steps with 2568 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 = -35232.579224 -35413.9954475 -35414.0215924 Force two-norm initial, final = 45.0944 0.573494 Force max component initial, final = 13.4696 0.163535 Final line search alpha, max atom move = 0.403295 0.0659528 Iterations, force evaluations = 744 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.352 | 17.352 | 17.352 | 0.0 | 98.66 Neigh | 0.069041 | 0.069041 | 0.069041 | 0.0 | 0.39 Comm | 0.092716 | 0.092716 | 0.092716 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07456 | | | 0.42 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9053 ave 9053 max 9053 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: 170144 ave 170144 max 170144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170144 Ave neighs/atom = 66.2555 Neighbor list builds = 13 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 : 744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.699 | 5.699 | 5.699 Mbytes Step Temp E_pair E_mol TotEng Press Volume 744 0 -35414.022 0 -35414.022 -63235.025 31838.166 763 0 -35428.41 0 -35428.41 -22309.426 30973.004 Loop time of 0.282613 on 1 procs for 19 steps with 2568 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -35414.0215924 -35428.4055678 -35428.4095656 Force two-norm initial, final = 1408.82 7.62667 Force max component initial, final = 1088.05 6.82945 Final line search alpha, max atom move = 5.5638e-05 0.000379977 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004875 | | | 1.73 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 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: 169808 ave 169808 max 169808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169808 Ave neighs/atom = 66.1246 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 = 16 44 2 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) = 5.456 | 5.456 | 5.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -35428.41 0 -35428.41 -22309.426 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9096 ave 9096 max 9096 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: 175472 ave 175472 max 175472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175472 Ave neighs/atom = 68.3302 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) = 5.456 | 5.456 | 5.456 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 -35428.41 -35428.41 46.187442 131.85895 5.0856893 -22309.426 -22309.426 -134.55272 -66446.858 -346.86831 2.2889986 5780.5815 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9096 ave 9096 max 9096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87736 ave 87736 max 87736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175472 ave 175472 max 175472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175472 Ave neighs/atom = 68.3302 Neighbor list builds = 0 Dangerous builds = 0 2568 -35428.4095656072 eV 2.2889985840275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions