LAMMPS (3 Nov 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Si fcc phase units metal boundary p p p atom_style atomic lattice fcc 4.147 Lattice spacing in x,y,z = 4.147 4.147 4.147 region box block 0 1 0 1 0 1 create_box 1 box Created orthogonal box = (0 0 0) to (4.147 4.147 4.147) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4 atoms using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147) create_atoms CPU = 0.000 seconds pair_style meam/sw/spline pair_coeff * * Si.b.meam.sw.spline Si Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 mass * 28.085 variable cohesive_energy equal pe/atoms variable atmVol equal vol/atoms variable aLatt equal (4*vol/atoms)^0.3333333333 run 0 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/sw/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/sw/spline, 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) = 3.715 | 3.715 | 3.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17.15065 0 -17.15065 -53071.74 Loop time of 1.463e-06 on 1 procs for 0 steps with 4 atoms 136.7% CPU use with 1 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 | | 1.463e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 print "====================================================" ==================================================== print "Calculated cohesive energy: ${cohesive_energy} eV/atom" Calculated cohesive energy: -4.28766254199965 eV/atom print "Reference cohesive energy: -4.288 eV/atom" Reference cohesive energy: -4.288 eV/atom print "Atomic volume ${atmVol} A^3" Atomic volume 17.82962113075 A^3 print "Lattice constant ${aLatt} A" Lattice constant 4.14699999941014 A print "Reference lattice constant 4.147 A" Reference lattice constant 4.147 A print "====================================================" ==================================================== #dump 1 all custom 1 fcc.dump id type x y z fx fy fz #run 0 Total wall time: 0:00:00