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 -44.2584 0) to (54.2007 44.2584 8.97137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19733 5.45606 5.98091 Created 1757 atoms create_atoms CPU = 0.000524998 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19733 5.45606 5.98091 Created 1757 atoms create_atoms CPU = 0.000392914 secs 1757 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 = 19 30 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 65 atoms, new total = 3449 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 = 19 30 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) = 5.685 | 5.685 | 5.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -47254.923 0 -47254.923 -98.224596 453 0 -47452.017 0 -47452.017 -51801.349 Loop time of 13.7979 on 1 procs for 453 steps with 3449 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 = -47254.922772 -47451.9755599 -47452.0171238 Force two-norm initial, final = 67.0115 0.693247 Force max component initial, final = 11.1095 0.180526 Final line search alpha, max atom move = 1 0.180526 Iterations, force evaluations = 453 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.662 | 13.662 | 13.662 | 0.0 | 99.02 Neigh | 0.033014 | 0.033014 | 0.033014 | 0.0 | 0.24 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05733 | | | 0.42 Nlocal: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7732 ave 7732 max 7732 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: 237832 ave 237832 max 237832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237832 Ave neighs/atom = 68.9568 Neighbor list builds = 4 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 : 453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.685 | 5.685 | 5.685 Mbytes Step Temp E_pair E_mol TotEng Press Volume 453 0 -47452.017 0 -47452.017 -51801.349 43041.655 475 0 -47478.892 0 -47478.892 -3306.5303 41586.074 Loop time of 0.46939 on 1 procs for 22 steps with 3449 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -47452.0171238 -47478.8782491 -47478.8924881 Force two-norm initial, final = 2146.02 11.4247 Force max component initial, final = 1719.62 7.92094 Final line search alpha, max atom move = 3.23616e-05 0.000256334 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45201 | 0.45201 | 0.45201 | 0.0 | 96.30 Neigh | 0.0092411 | 0.0092411 | 0.0092411 | 0.0 | 1.97 Comm | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006766 | | | 1.44 Nlocal: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7878 ave 7878 max 7878 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: 242662 ave 242662 max 242662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242662 Ave neighs/atom = 70.3572 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 30 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) = 5.821 | 5.821 | 5.821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -47478.892 0 -47478.892 -3306.5303 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3449 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: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7883 ave 7883 max 7883 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: 243314 ave 243314 max 243314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243314 Ave neighs/atom = 70.5462 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) = 5.821 | 5.821 | 5.821 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 -47478.892 -47478.892 53.026758 88.516725 8.8598733 -3306.5303 -3306.5303 219.06842 -10440.035 301.37545 2.2839189 7894.6213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3449 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: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7883 ave 7883 max 7883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121657 ave 121657 max 121657 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243314 ave 243314 max 243314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243314 Ave neighs/atom = 70.5462 Neighbor list builds = 0 Dangerous builds = 0 3449 -47478.892488087 eV 2.28391888671579 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions