LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d) WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551) # general triclinic box for fcc lattice primitive cell lattice custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0 basis 0.0 0.0 0.0 triclinic/general Lattice spacing in x,y,z = 2.1747238 1.2555773 0.88782726 create_box 1 NULL 0 1 0 1 0 1 Created triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 1 atoms using lattice units in triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434) create_atoms CPU = 0.000 seconds mass * 1.0 write_data tmp.data.fcc.primitive triclinic/general System init for write_data ... WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) pair_style lj/cut 1.2 pair_coeff * * 1.0 1.0 neighbor 0.0 bin thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol thermo_modify triclinic/general yes dump 1 all custom 100 tmp.dump.fcc.primitive id type x y z dump_modify 1 triclinic/general yes run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.2 ghost atom cutoff = 1.2 binsize = 0.6, bins = 4 3 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 2.973 | 3.005 | 3.098 Mbytes Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume 0 -5.7354 0.76888096 0.76888096 -6.036071e-17 -5.5511151e-17 0.76888096 0.76888096 0.76888096 0 0.76888096 6.70824 6.70824 6.70824 0.90909091 Loop time of 1.7905e-06 on 4 procs for 0 steps with 1 atoms 55.9% CPU use with 4 MPI tasks x no 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 | | 1.791e-06 | | |100.00 Nlocal: 0.25 ave 1 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 35.75 ave 36 max 35 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 1.5 ave 6 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6 Ave neighs/atom = 6 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00