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 -40.3382 0) to (9.50712 40.3382 4.05385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32142 4.88913 4.05385 Created 134 atoms create_atoms CPU = 0.000246048 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32142 4.88913 4.05385 Created 134 atoms create_atoms CPU = 0.000125885 secs 134 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 = 4 27 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 4 atoms, new total = 264 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 = 4 27 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3627.8324 0 -3627.8324 37250.756 50 0 -3659.2491 0 -3659.2491 4889.6217 Loop time of 0.157075 on 1 procs for 50 steps with 264 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3627.83237753 -3659.24591825 -3659.24907806 Force two-norm initial, final = 62.6787 0.166723 Force max component initial, final = 20.9532 0.0187391 Final line search alpha, max atom move = 1 0.0187391 Iterations, force evaluations = 50 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15468 | 0.15468 | 0.15468 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008473 | | | 0.54 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 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: 17124 ave 17124 max 17124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17124 Ave neighs/atom = 64.8636 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3659.2491 0 -3659.2491 4889.6217 3109.3007 52 0 -3659.2542 0 -3659.2542 3549.2402 3111.7278 Loop time of 0.00675297 on 1 procs for 2 steps with 264 atoms 148.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3659.24907806 -3659.2533054 -3659.25421538 Force two-norm initial, final = 7.41044 0.844218 Force max component initial, final = 7.38688 0.729185 Final line search alpha, max atom move = 0.000440235 0.000321013 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0065193 | 0.0065193 | 0.0065193 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001738 | | | 2.57 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 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: 16972 ave 16972 max 16972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16972 Ave neighs/atom = 64.2879 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 = 4 27 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3659.2542 0 -3659.2542 3549.2402 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 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: 16972 ave 16972 max 16972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16972 Ave neighs/atom = 64.2879 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) = 4.561 | 4.561 | 4.561 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 -3659.2542 -3659.2542 9.5019204 80.676323 4.0592342 3549.2402 3549.2402 201.83131 10069.945 375.944 2.3325632 150.46372 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16972 ave 16972 max 16972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16972 Ave neighs/atom = 64.2879 Neighbor list builds = 0 Dangerous builds = 0 264 -3659.25421537577 eV 2.33256321489688 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