123 lines
5.5 KiB
Groff
123 lines
5.5 KiB
Groff
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
atom_style atomic
|
|
units metal
|
|
boundary p p p
|
|
atom_modify sort 0 0.0
|
|
|
|
lattice sc 1.0
|
|
Lattice spacing in x,y,z = 1 1 1
|
|
region box block 0 10 0 10 0 10
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (10 10 10)
|
|
1 by 2 by 2 MPI processor grid
|
|
create_atoms 1 region box
|
|
Created 1000 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (10 10 10)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
variable l equal 47.6
|
|
change_box all x final 0 $l y final 0 $l z final 0 $l remap
|
|
change_box all x final 0 47.6 y final 0 $l z final 0 $l remap
|
|
change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap
|
|
change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
|
|
Changing box ...
|
|
orthogonal box = (0 0 0) to (47.6 10 10)
|
|
orthogonal box = (0 0 0) to (47.6 47.6 10)
|
|
orthogonal box = (0 0 0) to (47.6 47.6 47.6)
|
|
region world block INF INF INF INF INF INF
|
|
|
|
### interactions
|
|
pair_style hybrid/overlay pace table linear 10000
|
|
ACE version: 2023.11.25
|
|
Recursive evaluator is used
|
|
pair_coeff * * pace potential_files/c_ace.yace C
|
|
Loading potential_files/c_ace.yace
|
|
Total number of basis functions
|
|
C: 20 (r=1) 455 (r>1)
|
|
Mapping LAMMPS atom type #1(C) -> ACE species type #0
|
|
pair_coeff * * table potential_files/d2.table D2 9.0
|
|
Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16
|
|
WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr.
|
|
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
|
WARNING: 2386 of 20000 distance values in table 1e-06 with relative error
|
|
WARNING: over D2 to re-computed values (src/pair_table.cpp:474)
|
|
|
|
mass 1 12.011000
|
|
velocity all create 200 1234
|
|
|
|
compute c1 all pair pace
|
|
compute c2 all pair table
|
|
|
|
# calculate the e/atom for each pair style individually
|
|
variable dUpace equal c_c1/atoms
|
|
variable dUd2 equal c_c2/atoms
|
|
|
|
### run
|
|
timestep 0.001
|
|
fix 1 all nvt temp 200.0 200.0 0.01
|
|
thermo_style custom step temp pe press etotal v_dUpace v_dUd2
|
|
thermo 10
|
|
run 100
|
|
Neighbor list info ...
|
|
update: every = 1 steps, delay = 0 steps, check = yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 11
|
|
ghost atom cutoff = 11
|
|
binsize = 5.5, bins = 9 9 9
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
(1) pair pace, perpetual
|
|
attributes: full, newton on, cut 7.5
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
(2) pair table, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.655 | 3.655 | 3.655 Mbytes
|
|
Step Temp PotEng Press TotEng v_dUpace v_dUd2
|
|
0 200 -262.26589 -9971.6713 -236.43971 -0.2577066 -0.0045592958
|
|
10 198.00622 -261.95011 -9934.5046 -236.38139 -0.25738304 -0.0045670733
|
|
20 199.81545 -261.06219 -9818.4051 -235.25985 -0.25647183 -0.0045903655
|
|
30 200.85902 -259.76256 -9639.9086 -233.82546 -0.25513263 -0.0046299265
|
|
40 195.00229 -258.4153 -9425.3772 -233.23448 -0.25372979 -0.0046855071
|
|
50 198.00573 -257.57066 -9164.7658 -232.00201 -0.25281159 -0.0047590772
|
|
60 206.26759 -258.09159 -8877.0162 -231.45607 -0.25323684 -0.0048547477
|
|
70 219.81939 -261.10607 -8668.5789 -232.7206 -0.25612771 -0.0049783595
|
|
80 250.27428 -268.27862 -8601.1343 -235.96048 -0.2631332 -0.0051454143
|
|
90 308.88167 -283.24793 -8745.8792 -243.36177 -0.27785093 -0.0053969977
|
|
100 427.60692 -315.05776 -9147.2389 -259.8405 -0.30933434 -0.0057234269
|
|
Loop time of 0.69628 on 4 procs for 100 steps with 1000 atoms
|
|
|
|
Performance: 12.409 ns/day, 1.934 hours/ns, 143.620 timesteps/s, 143.620 katom-step/s
|
|
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.67839 | 0.68307 | 0.69054 | 0.6 | 98.10
|
|
Neigh | 0.00034181 | 0.00034811 | 0.00036188 | 0.0 | 0.05
|
|
Comm | 0.0045334 | 0.012031 | 0.016704 | 4.4 | 1.73
|
|
Output | 0.00015123 | 0.00017175 | 0.0002318 | 0.0 | 0.02
|
|
Modify | 0.00041346 | 0.00043062 | 0.00044327 | 0.0 | 0.06
|
|
Other | | 0.0002301 | | | 0.03
|
|
|
|
Nlocal: 250 ave 261 max 246 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
Nghost: 1250 ave 1254 max 1239 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
Neighs: 6501 ave 6778 max 6320 min
|
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
FullNghs: 4421.5 ave 4595 max 4332 min
|
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 26004
|
|
Ave neighs/atom = 26.004
|
|
Neighbor list builds = 1
|
|
Dangerous builds = 0
|
|
|
|
Total wall time: 0:00:00
|