118 lines
4.3 KiB
Groff
118 lines
4.3 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# Demonstrate UF3 W potential
|
|
|
|
# # ============= Initialize simulation
|
|
|
|
variable nsteps index 100
|
|
variable nrep equal 4
|
|
variable a equal 3.187
|
|
units metal
|
|
|
|
# generate the box and atom positions using a BCC lattice
|
|
|
|
variable nx equal ${nrep}
|
|
variable nx equal 4
|
|
variable ny equal ${nrep}
|
|
variable ny equal 4
|
|
variable nz equal ${nrep}
|
|
variable nz equal 4
|
|
|
|
boundary p p p
|
|
|
|
lattice bcc $a
|
|
lattice bcc 3.187
|
|
Lattice spacing in x,y,z = 3.187 3.187 3.187
|
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
|
region box block 0 4 0 ${ny} 0 ${nz}
|
|
region box block 0 4 0 4 0 ${nz}
|
|
region box block 0 4 0 4 0 4
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (12.748 12.748 12.748)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 128 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
mass 1 183.84
|
|
|
|
# # ============= set pair style
|
|
|
|
pair_style uf3 2
|
|
pair_coeff 1 1 W_W.uf3
|
|
|
|
|
|
# # ============= Setup output
|
|
|
|
thermo 10
|
|
thermo_modify norm yes
|
|
|
|
# # ============= Set up NVE run
|
|
|
|
timestep 0.5e-3
|
|
neighbor 1.0 bin
|
|
neigh_modify once no every 1 delay 0 check yes
|
|
|
|
# # ============= Run MD
|
|
|
|
velocity all create 300.0 2367804 loop geom
|
|
fix 1 all nve
|
|
run ${nsteps}
|
|
run 100
|
|
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 = 6.5
|
|
ghost atom cutoff = 6.5
|
|
binsize = 3.25, bins = 4 4 4
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair uf3, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 300 -4.9097145 0 -4.8712394 -398022.13
|
|
10 297.43433 -4.9093854 0 -4.8712394 -397994.78
|
|
20 289.88359 -4.908417 0 -4.8712393 -397922.72
|
|
30 277.73497 -4.9068589 0 -4.8712393 -397829.84
|
|
40 261.57286 -4.904786 0 -4.8712392 -397731.28
|
|
50 242.14207 -4.902294 0 -4.8712392 -397640.01
|
|
60 220.31079 -4.899494 0 -4.8712391 -397572.33
|
|
70 197.03391 -4.8965087 0 -4.871239 -397551.93
|
|
80 173.31044 -4.893466 0 -4.8712389 -397601.62
|
|
90 150.12364 -4.8904922 0 -4.8712388 -397739.2
|
|
100 128.38807 -4.8877046 0 -4.8712388 -397980.01
|
|
Loop time of 0.0333361 on 1 procs for 100 steps with 128 atoms
|
|
|
|
Performance: 129.589 ns/day, 0.185 hours/ns, 2999.749 timesteps/s, 383.968 katom-step/s
|
|
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 96.61
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00067389 | 0.00067389 | 0.00067389 | 0.0 | 2.02
|
|
Output | 9.6021e-05 | 9.6021e-05 | 9.6021e-05 | 0.0 | 0.29
|
|
Modify | 0.00019596 | 0.00019596 | 0.00019596 | 0.0 | 0.59
|
|
Other | | 0.0001652 | | | 0.50
|
|
|
|
Nlocal: 128 ave 128 max 128 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1113 ave 1113 max 1113 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 8192 ave 8192 max 8192 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 8192
|
|
Ave neighs/atom = 64
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|