LAMMPS (29 Aug 2024) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # ---------- Initialize Simulation --------------------- units metal dimension 3 boundary p p p atom_style atomic # ---------- Create Atoms --------------------- read_data inputs/h_110_1.data Reading data file ... orthogonal box = (0 0 0) to (12.369265 16.022509 20.213604) 2 by 2 by 2 MPI processor grid reading atoms ... 385 atoms read_data CPU = 0.002 seconds pair_style quip pair_coeff * * GAP/29_08/without_stress/GAP.xml "Potential xml_label=GAP_2024_8_30_120_8_42_16_201" 14 6 #pair_coeff * * GAP/29_08/without_stress/GAP.xml "Potential xml_label=GAP_2024_8_30_120_8_42_16_201" 14 14 here the energies are the same for parallel and seriel #pair_coeff * * GAP/29_08/without_stress/GAP.xml "Potential xml_label=GAP_2024_8_30_120_8_42_16_201" 6 6 here the energies are the same for parallel and seriel #pair_style gw/zbl #pair_coeff * * SiC.gw.zbl Si C # ---------- Define Settings --------------------- compute eng all pe/atom compute eatoms all reduce sum c_eng #group vsi id 154 #hexagonal group vsi id 17 #cubic 1 atoms in group vsi group vc id 177 1 atoms in group vc # ---------- Run Minimization --------------------- thermo 1 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms dump 1 all custom 1 dump.trj id type x y z minimize 1e-5 1e-24 5000 10000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 @Article{Gissinger24, author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, title = {Type Label Framework for Bonded Force Fields in LAMMPS}, journal = {J. Phys. Chem. B}, year = 2024, volume = 128, number = 13, pages = {3282–-3297} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 5 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair quip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.344 | 4.344 | 4.344 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms 0 -2771.4752 12.369265 16.022509 20.213604 28015.194 9721.5867 21343.224 52980.772 -2771.4752 1 -2789.2593 12.369265 16.022509 20.213604 20373.649 5053.0158 15928.016 40139.916 -2789.2593 2 -2798.52 12.369265 16.022509 20.213604 14965.429 2725.2432 12482.729 29688.314 -2798.52 3 -2802.6527 12.369265 16.022509 20.213604 11861.607 1997.9047 10672.327 22914.589 -2802.6527 4 -2804.3469 12.369265 16.022509 20.213604 10337.602 2133.2418 9871.6797 19007.885 -2804.3469 5 -2805.8694 12.369265 16.022509 20.213604 9869.5543 2507.6876 10020.167 17080.809 -2805.8694 6 -2806.9915 12.369265 16.022509 20.213604 10397.614 2500.3799 10455.613 18236.849 -2806.9915 7 -2807.5591 12.369265 16.022509 20.213604 10636.128 2569.214 10932.371 18406.798 -2807.5591 8 -2807.9149 12.369265 16.022509 20.213604 10645.445 2209.1978 11297.563 18429.574 -2807.9149 9 -2808.0192 12.369265 16.022509 20.213604 10848.091 2181.3693 11483.289 18879.614 -2808.0192 10 -2808.0985 12.369265 16.022509 20.213604 10747.143 2414.145 11364.464 18462.819 -2808.0985 11 -2808.1304 12.369265 16.022509 20.213604 10676.94 2087.4432 11285.879 18657.498 -2808.1304 12 -2808.1477 12.369265 16.022509 20.213604 10578.371 1998.2692 11233.817 18503.028 -2808.1477 Loop time of 18.1223 on 8 procs for 12 steps with 385 atoms 99.3% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2771.47516050631 -2808.13036428049 -2808.14767933709 Force two-norm initial, final = 154.30294 0.64029631 Force max component initial, final = 103.16591 0.35764736 Final line search alpha, max atom move = 0.44535643 0.15928055 Iterations, force evaluations = 12 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.332 | 17.545 | 18.07 | 12.4 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048738 | 0.57345 | 1.7868 | 68.4 | 3.16 Output | 0.0019366 | 0.002435 | 0.0028064 | 0.6 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001181 | | | 0.01 Nlocal: 48.125 ave 51 max 45 min Histogram: 1 0 0 2 0 1 3 0 0 1 Nghost: 890.125 ave 893 max 888 min Histogram: 1 0 3 0 2 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 8 0 0 0 0 0 0 0 0 0 FullNghs: 5761 ave 6095 max 5383 min Histogram: 1 0 0 2 0 1 3 0 0 1 Total # of neighbors = 46088 Ave neighs/atom = 119.70909 Neighbor list builds = 0 Dangerous builds = 0 quit