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) 1 by 1 by 1 MPI processor grid reading atoms ... 385 atoms read_data CPU = 0.001 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) = 4.371 | 4.371 | 4.371 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms 0 -2768.8984 12.369265 16.022509 20.213604 28208.585 8443.4566 20098.338 56083.96 -2768.8984 1 -2786.6767 12.369265 16.022509 20.213604 20500.528 3732.6761 14667.11 43101.797 -2786.6767 2 -2795.9381 12.369265 16.022509 20.213604 15065.599 1366.6388 11197.003 32633.155 -2795.9381 3 -2800.0654 12.369265 16.022509 20.213604 11928.491 588.85118 9355.1688 25841.453 -2800.0654 4 -2801.7501 12.369265 16.022509 20.213604 10361.605 647.47236 8504.9653 21932.378 -2801.7501 5 -2803.2714 12.369265 16.022509 20.213604 9824.3278 907.02293 8551.8315 20014.129 -2803.2714 6 -2804.3917 12.369265 16.022509 20.213604 10368.45 843.60543 8956.7085 21305.036 -2804.3917 7 -2804.9739 12.369265 16.022509 20.213604 10546.956 912.4659 9424.4474 21303.954 -2804.9739 8 -2805.3446 12.369265 16.022509 20.213604 10609.481 703.5281 9860.111 21264.803 -2805.3446 9 -2805.4536 12.369265 16.022509 20.213604 10765.462 717.3191 10031.626 21547.44 -2805.4536 10 -2805.5407 12.369265 16.022509 20.213604 10638.565 941.25383 9903.6059 21070.837 -2805.5407 11 -2805.5765 12.369265 16.022509 20.213604 10557.148 604.57279 9822.7645 21244.108 -2805.5765 12 -2805.5947 12.369265 16.022509 20.213604 10426.665 507.87993 9759.5508 21012.565 -2805.5947 Loop time of 60.7814 on 1 procs for 12 steps with 385 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 = -2768.89835274371 -2805.57648196568 -2805.59470571656 Force two-norm initial, final = 154.35291 0.72766543 Force max component initial, final = 103.27258 0.43629241 Final line search alpha, max atom move = 0.3749618 0.16359299 Iterations, force evaluations = 12 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.776 | 60.776 | 60.776 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020376 | 0.00020376 | 0.00020376 | 0.0 | 0.00 Output | 0.0041233 | 0.0041233 | 0.0041233 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006274 | | | 0.00 Nlocal: 385 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2057 ave 2057 max 2057 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: 46088 ave 46088 max 46088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46088 Ave neighs/atom = 119.70909 Neighbor list builds = 0 Dangerous builds = 0 quit