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 -43.335817 0.0000000) to (53.075320 43.335817 8.9713664) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0657508 5.5717479 5.9809110 Created 1660 atoms using lattice units in orthogonal box = (0.0000000 -43.335817 0.0000000) to (53.075320 43.335817 8.9713664) create_atoms CPU = 0.002 seconds 1660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0657508 5.5717479 5.9809110 Created 1684 atoms using lattice units in orthogonal box = (0.0000000 -43.335817 0.0000000) to (53.075320 43.335817 8.9713664) create_atoms CPU = 0.002 seconds 1684 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 = 18 29 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 = 3344 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 = 18 29 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) = 5.606 | 5.606 | 5.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -45381.182 0 -45381.182 27055.443 838 0 -46126.307 0 -46126.307 -55648.972 Loop time of 44.2944 on 1 procs for 838 steps with 3344 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 = -45381.1821030857 -46126.2610121364 -46126.3069333013 Force two-norm initial, final = 389.29380 0.81862487 Force max component initial, final = 59.029293 0.26333500 Final line search alpha, max atom move = 0.40483648 0.10660761 Iterations, force evaluations = 838 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.68 | 43.68 | 43.68 | 0.0 | 98.61 Neigh | 0.2794 | 0.2794 | 0.2794 | 0.0 | 0.63 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2152 | | | 0.49 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7597.00 ave 7597 max 7597 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: 215324.0 ave 215324 max 215324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215324 Ave neighs/atom = 64.391148 Neighbor list builds = 13 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 = 18 29 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 : 838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.606 | 5.606 | 5.606 Mbytes Step Temp E_pair E_mol TotEng Press Volume 838 0 -46126.307 0 -46126.307 -55648.972 41269.404 883 0 -46213.995 0 -46213.995 3.6936255 39855.7 Loop time of 1.38727 on 1 procs for 45 steps with 3344 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 = -46126.3069333014 -46213.9656329361 -46213.9947508984 Force two-norm initial, final = 3341.7480 7.4111090 Force max component initial, final = 2489.4154 1.0401207 Final line search alpha, max atom move = 2.4578240e-05 2.5564337e-05 Iterations, force evaluations = 45 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 93.24 Neigh | 0.063128 | 0.063128 | 0.063128 | 0.0 | 4.55 Comm | 0.0038405 | 0.0038405 | 0.0038405 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02677 | | | 1.93 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7502.00 ave 7502 max 7502 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: 219082.0 ave 219082 max 219082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219082 Ave neighs/atom = 65.514952 Neighbor list builds = 3 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 28 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) = 5.745 | 5.745 | 5.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46213.995 0 -46213.995 3.6936255 Loop time of 2.582e-06 on 1 procs for 0 steps with 3344 atoms 193.6% 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 | | 2.582e-06 | | |100.00 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467.00 ave 7467 max 7467 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: 218942.0 ave 218942 max 218942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218942 Ave neighs/atom = 65.473086 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 = 18 28 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) = 5.745 | 5.745 | 5.745 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 -46213.995 -46213.995 51.207033 83.912411 9.2754422 3.6936255 3.6936255 -36.52121 4.3726363 43.22945 2.1751299 7868.6398 Loop time of 2.475e-06 on 1 procs for 0 steps with 3344 atoms 282.8% 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 | | 2.475e-06 | | |100.00 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7467.00 ave 7467 max 7467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109471.0 ave 109471 max 109471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218942.0 ave 218942 max 218942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218942 Ave neighs/atom = 65.473086 Neighbor list builds = 0 Dangerous builds = 0 3344 -46213.9947508985 eV 2.17512993516839 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions