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 # Find minimum energy fcc configuration # Mark Tschopp, 2010 # ---------- Initialize Simulation --------------------- units metal dimension 3 boundary p p p atom_style atomic #atom_modify map array # ---------- 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/09_04/3/GAP.xml "Potential xml_label=GAP_2024_4_12_120_6_38_33_579" 14 6 #pair_style quip #pair_coeff * * GAP/12_06/3/GAP.xml "Potential xml_label=GAP_2024_6_14_120_19_14_19_172" 14 14 #13 #pair_coeff * * GAP/29_08/without_stress/GAP.xml "Potential xml_label=GAP_2024_8_30_120_8_42_16_201" 14 14 #pair_coeff * * GAP/02_09/without_3b/GAP.xml "Potential xml_label=GAP_2024_8_30_120_8_42_16_201" 14 6 pair_coeff * * /home/robert/Documents/software/QUIP/share/Parameters/ip.parms.SW_SiC_CASTEP_elastic.xml "IP SW" 14 6 #pair_style gw/zbl #pair_coeff * * SiC.gw.zbl Si C #neighbor 2.0 bin #neigh_modify delay 10 check yes # ---------- 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 run 0 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 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: 2000, page size: 100000 master list distance cutoff = 5.1548225 ghost atom cutoff = 5.1548225 binsize = 2.5774113, bins = 5 7 8 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) = 3.198 | 3.198 | 3.198 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms 0 -2092.7894 12.369265 16.022509 20.213604 58646.068 31662.019 39441.431 104834.75 -2092.7894 Loop time of 2.50475e-06 on 8 procs for 0 steps with 385 atoms 114.8% CPU use with 8 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 | | 2.505e-06 | | |100.00 Nlocal: 48.125 ave 51 max 45 min Histogram: 1 0 0 2 0 1 3 0 0 1 Nghost: 585.875 ave 590 max 583 min Histogram: 2 0 2 0 1 1 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 8 0 0 0 0 0 0 0 0 0 FullNghs: 2295.75 ave 2421 max 2140 min Histogram: 1 0 0 2 0 1 2 0 1 1 Total # of neighbors = 18366 Ave neighs/atom = 47.703896 Neighbor list builds = 0 Dangerous builds = 0 quit