LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-372-g51d104975a) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for HGa # ------------------------ INITIALIZATION ---------------------------- units metal dimension 3 boundary p p p atom_style atomic variable latparam equal 4.646 variable ncell equal 3 # ----------------------- ATOM DEFINITION ---------------------------- region box block -4 4 -4 4 -4 4 create_box 2 box Created orthogonal box = (-4 -4 -4) to (4 4 4) 1 by 1 by 1 MPI processor grid # include potential.mod # NOTE: This script can be modified for different pair styles # See in.elastic for more info. variable Pu string H print "potential chosen ${Pu}" potential chosen H # Choose potential pair_style meam/ms print "we just executed" we just executed pair_coeff * * library.msmeam ${Pu} Ga4 HGa.msmeam ${Pu} Ga4 pair_coeff * * library.msmeam H Ga4 HGa.msmeam ${Pu} Ga4 pair_coeff * * library.msmeam H Ga4 HGa.msmeam H Ga4 Reading MEAM library file library.msmeam with DATE: 2018-09-22 # Setup neighbor style neighbor 1.0 bin neigh_modify once no every 1 delay 0 check yes # Setup minimization style variable dmax equal 1.0e-2 min_style cg min_modify dmax ${dmax} line quadratic min_modify dmax 0.01 line quadratic compute eng all pe/atom compute eatoms all reduce sum c_eng # Setup output thermo 100 thermo_style custom step temp etotal press pxx pyy pzz pxy pxz pyz lx ly lz vol c_eatoms thermo_modify norm yes create_atoms 1 single 0 0 0 units box Created 1 atoms using box units in orthogonal box = (-4 -4 -4) to (4 4 4) create_atoms CPU = 0.000 seconds create_atoms 2 single 2.2 0 0 units box Created 1 atoms using box units in orthogonal box = (-4 -4 -4) to (4 4 4) create_atoms CPU = 0.000 seconds create_atoms 2 single 0.3 2.3 0 units box Created 1 atoms using box units in orthogonal box = (-4 -4 -4) to (4 4 4) create_atoms CPU = 0.000 seconds # ---------- Define Settings --------------------- variable teng equal "c_eatoms" compute pot_energy all pe/atom compute stress all stress/atom NULL dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] run 1 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 = 6.9 ghost atom cutoff = 6.9 binsize = 3.45, bins = 3 3 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/ms, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/ms, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.587 | 8.587 | 8.587 Mbytes Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms 0 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614 1 0 15.438614 491542.52 839006.02 635621.55 0 80225.587 0 0 8 8 8 512 15.438614 Loop time of 0.000144827 on 1 procs for 1 steps with 3 atoms Performance: 596.574 ns/day, 0.040 hours/ns, 6904.790 timesteps/s, 20.714 katom-step/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2136e-05 | 9.2136e-05 | 9.2136e-05 | 0.0 | 63.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.389e-06 | 4.389e-06 | 4.389e-06 | 0.0 | 3.03 Output | 3.9556e-05 | 3.9556e-05 | 3.9556e-05 | 0.0 | 27.31 Modify | 9.92e-07 | 9.92e-07 | 9.92e-07 | 0.0 | 0.68 Other | | 7.754e-06 | | | 5.35 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 4.6666667 Neighbor list builds = 0 Dangerous builds = 0 #write_data data.msmeam print "All done!" All done! Total wall time: 0:00:00