LAMMPS (22 Dec 2022) KOKKOS mode is enabled (src/KOKKOS/kokkos.cpp:106) will use up to 1 GPU(s) per node using 1 OpenMP thread(s) per MPI task package kokkos package kokkos newton on neigh full # Find minimum energy fcc configuration # Mark Tschopp, 2010 # ---------- Initialize Simulation --------------------- clear using 1 OpenMP thread(s) per MPI task package kokkos package kokkos newton on neigh full units metal dimension 3 boundary p p p atom_style atomic # ---------- Create Atoms --------------------- read_data FCC-Fe.lmp Reading data file ... orthogonal box = (0 0 0) to (3.2265282 3.2265282 3.2265282) 1 by 1 by 1 MPI processor grid reading atoms ... 4 atoms read_data CPU = 0.003 seconds replicate 20 20 20 Replication is creating a 20x20x20 = 8000 times larger system... orthogonal box = (0 0 0) to (64.530564 64.530564 64.530564) 1 by 1 by 1 MPI processor grid 32000 atoms replicate CPU = 0.005 seconds # ---------- Define Interatomic Potential --------------------- mass 1 55.845 #Fe newton on pair_style flare pair_coeff * * lmp.flare Reading potential file lmp.flare with DATE: Thu compute unc all flare/std/atom L_inv_lmp.flare sparse_desc_lmp.flare Reading potential file L_inv_lmp.flare with DATE: Thu Reading potential file sparse_desc_lmp.flare with DATE: Thu compute MaxUnc all reduce max c_unc neighbor 4.0 bin neigh_modify delay 0 every 1 check yes one 10000 # ---------- Define Settings --------------------- compute eng all pe/atom compute eatoms all reduce sum c_eng # ---------- Run Minimization --------------------- reset_timestep 0 #fix 1 all box/relax tri 0.0 vmax 0.00005 fix 1 all box/relax iso 0.0 vmax 0.01 thermo 10 thermo_style custom step pe vol cella cellb cellc cellalpha cellbeta cellgamma press pxx pyy pzz pxy pxz pyz c_eatoms dump 1 all custom 100 orlx.*.lmp id type x y z dump_modify 1 format line "%4d %4d %6.4f %6.4f %6.4f" #min_style cg #minimize 1e-12 1e-2 50000 100000 #write_data FCC-Fe_relaxed.lmp run 1000 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 10000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 9, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair flare/kk, perpetual attributes: full, newton on, kokkos_device pair build: full/bin/kk/device stencil: full/bin/3d bin: kk/device (2) compute flare/std/atom, occasional, copy from (1) attributes: full, newton on pair build: copy/kk/device stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 17.17 | 17.17 | 17.17 Mbytes Step PotEng Volume Cella Cellb Cellc CellAlpha CellBeta CellGamma Press Pxx Pyy Pzz Pxy Pxz Pyz c_eatoms 0 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 10 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 20 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 30 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 40 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 50 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 60 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 70 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 80 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 90 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 100 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 110 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 120 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 130 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 140 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 150 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 160 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 170 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 180 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 190 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 200 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 210 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 220 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 230 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 240 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 250 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 260 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 270 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 280 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 290 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 300 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 310 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 320 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 330 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 340 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 350 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 360 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 370 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 380 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 390 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 400 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 410 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 420 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 430 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 440 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 450 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 460 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 470 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 480 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 490 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 500 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 510 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 520 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 530 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 540 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 550 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 560 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 570 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 580 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 590 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 600 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 610 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 620 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 630 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 640 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 650 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 660 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 670 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 680 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 690 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 700 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 710 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 720 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 730 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 740 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 750 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 760 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 770 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 780 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 790 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 800 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 810 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 820 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 830 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 840 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 850 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 860 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 870 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 880 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 890 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 900 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 910 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 920 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 930 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 940 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 950 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 960 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 970 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 980 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 990 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan 1000 -nan 268717.77 64.530564 64.530564 64.530564 90 90 90 -nan -nan -nan -nan -nan -nan -nan -nan Loop time of 24.7097 on 1 procs for 1000 steps with 32000 atoms Performance: 3.497 ns/day, 6.864 hours/ns, 40.470 timesteps/s, 1.295 Matom-step/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.073 | 24.073 | 24.073 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.11 Output | 0.47573 | 0.47573 | 0.47573 | 0.0 | 1.93 Modify | 0.00038438 | 0.00038438 | 0.00038438 | 0.0 | 0.00 Other | | 0.1324 | | | 0.54 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 34325 ave 34325 max 34325 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: 1.1776e+07 ave 1.1776e+07 max 1.1776e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11776000 Ave neighs/atom = 368 Neighbor list builds = 0 Dangerous builds = 0 #variable natoms equal "count(all)" #variable teng equal "c_eatoms" #variable length equal "lx" #variable ecoh equal "v_teng/v_natoms" #print "Total energy (eV) = ${teng};" #print "Number of atoms = ${natoms};" #print "Lattice constant (Angstoms) = ${length};" #print "Cohesive energy (eV) = ${ecoh};" print "All done!" All done! Total wall time: 0:00:25