LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6625450 3.6625450 3.6625450 Created orthogonal box = (0.0000000 -63.437140 0.0000000) to (25.898104 63.437140 8.9713664) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2155450 5.4978855 5.9809110 Created 1198 atoms using lattice units in orthogonal box = (0.0000000 -63.437140 0.0000000) to (25.898104 63.437140 8.9713664) create_atoms CPU = 0.002 seconds 1198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2155450 5.4978855 5.9809110 Created 1206 atoms using lattice units in orthogonal box = (0.0000000 -63.437140 0.0000000) to (25.898104 63.437140 8.9713664) create_atoms CPU = 0.002 seconds 1206 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9 43 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 0 atoms, new total = 2404 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_140444321607_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 9 43 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) = 5.132 | 5.132 | 5.132 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32519.236 0 -32519.236 40820.484 487 0 -33167.375 0 -33167.375 -56013.047 Loop time of 20.5261 on 1 procs for 487 steps with 2404 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32519.2363201439 -33167.3483049142 -33167.375370521 Force two-norm initial, final = 406.96410 0.52144923 Force max component initial, final = 89.534117 0.10958585 Final line search alpha, max atom move = 1.0000000 0.10958585 Iterations, force evaluations = 487 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.203 | 20.203 | 20.203 | 0.0 | 98.42 Neigh | 0.15959 | 0.15959 | 0.15959 | 0.0 | 0.78 Comm | 0.063564 | 0.063564 | 0.063564 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1001 | | | 0.49 Nlocal: 2404.00 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6707.00 ave 6707 max 6707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154778.0 ave 154778 max 154778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154778 Ave neighs/atom = 64.383527 Neighbor list builds = 10 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 9 43 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 : 487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 487 0 -33167.375 0 -33167.375 -56013.047 29478.146 528 0 -33216.945 0 -33216.945 -5.6862352 28507.875 Loop time of 0.966723 on 1 procs for 41 steps with 2404 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 = -33167.3753705211 -33216.9315811458 -33216.9451621917 Force two-norm initial, final = 2296.6323 5.9276971 Force max component initial, final = 1924.3345 1.0716737 Final line search alpha, max atom move = 4.2270795e-05 4.5300497e-05 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91324 | 0.91324 | 0.91324 | 0.0 | 94.47 Neigh | 0.031137 | 0.031137 | 0.031137 | 0.0 | 3.22 Comm | 0.0029651 | 0.0029651 | 0.0029651 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01938 | | | 2.01 Nlocal: 2404.00 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6692.00 ave 6692 max 6692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158858.0 ave 158858 max 158858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158858 Ave neighs/atom = 66.080699 Neighbor list builds = 2 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 = 9 42 4 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.272 | 5.272 | 5.272 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33216.945 0 -33216.945 -5.6862352 Loop time of 2.098e-06 on 1 procs for 0 steps with 2404 atoms 143.0% 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 | | 2.098e-06 | | |100.00 Nlocal: 2404.00 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6617.00 ave 6617 max 6617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158984.0 ave 158984 max 158984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158984 Ave neighs/atom = 66.133111 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 = 9 42 4 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.272 | 5.272 | 5.272 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 -33216.945 -33216.945 24.989689 124.08114 9.1938675 -5.6862352 -5.6862352 29.703986 14.960405 -61.723097 2.2955014 5053.3343 Loop time of 2.397e-06 on 1 procs for 0 steps with 2404 atoms 208.6% 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 | | 2.397e-06 | | |100.00 Nlocal: 2404.00 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6617.00 ave 6617 max 6617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79492.0 ave 79492 max 79492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158984.0 ave 158984 max 158984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158984 Ave neighs/atom = 66.133111 Neighbor list builds = 0 Dangerous builds = 0 2404 -33216.9451621917 eV 2.29550143518852 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions