75 lines
3.2 KiB
Groff
75 lines
3.2 KiB
Groff
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
|