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) # read a general triclinic data file read_data data.general Reading data file ... triclinic box = (0 0 0) to (1.4142136 1.4142136 1) with tilt (-1.110223e-16 -1.110223e-16 1.4142136) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221) 2 by 1 by 2 MPI processor grid reading atoms ... 2 atoms read_data CPU = 0.001 seconds mass * 1.0 write_data tmp.data.general 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.general 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 = 3 5 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) = 2.966 | 2.997 | 3.091 Mbytes Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume 0 456.05603 1 -1 0 1 1 0 1 1 1 2555.5604 2555.5604 598.94037 2 Loop time of 2.13e-06 on 4 procs for 0 steps with 2 atoms 70.4% 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 | | 2.13e-06 | | |100.00 Nlocal: 0.5 ave 2 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 47.5 ave 48 max 46 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 = 3 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00