104 lines
4.5 KiB
Plaintext
104 lines
4.5 KiB
Plaintext
LAMMPS (23 Jun 2022)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
|
|
|
|
units metal
|
|
atom_style full
|
|
atom_modify sort 0 0.0
|
|
|
|
read_data 2uo2.lmp
|
|
Reading data file ...
|
|
triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
|
|
1 by 1 by 1 MPI processor grid
|
|
reading atoms ...
|
|
6 atoms
|
|
Finding 1-2 1-3 1-4 neighbors ...
|
|
special bond factors lj: 0 0 0
|
|
special bond factors coul: 0 0 0
|
|
0 = max # of 1-2 neighbors
|
|
0 = max # of 1-3 neighbors
|
|
0 = max # of 1-4 neighbors
|
|
1 = max # of special neighbors
|
|
special bonds CPU = 0.000 seconds
|
|
read_data CPU = 0.004 seconds
|
|
|
|
velocity all create 300.0 87287 loop geom
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify every 1 delay 0 check yes
|
|
|
|
timestep 0.00025
|
|
|
|
fix 1 all nve
|
|
|
|
fix 2 all mdi/qm virial yes elements 92 8
|
|
|
|
thermo_style custom step temp pe etotal press
|
|
thermo 1
|
|
|
|
dump 1 all custom 1 dump.aimd.plugin id type x y z vx vy vz fx fy fz
|
|
|
|
mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 20"
|
|
run 20
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 0
|
|
ghost atom cutoff = 0
|
|
binsize = 10.8, bins = 1 1 1
|
|
0 neighbor lists, perpetual/occasional/extra = 0 0 0
|
|
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
|
|
Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes
|
|
Step Temp PotEng TotEng Press
|
|
0 300 -50.539035 -50.345145 -120197.6
|
|
1 307.57345 -50.544722 -50.345937 -120123.27
|
|
2 316.3757 -50.551342 -50.346868 -120035.12
|
|
3 326.39203 -50.558885 -50.347938 -119933.11
|
|
4 337.60559 -50.567341 -50.349146 -119817.17
|
|
5 349.99734 -50.576697 -50.350493 -119687.24
|
|
6 363.54606 -50.586939 -50.351979 -119543.23
|
|
7 378.22834 -50.598054 -50.353605 -119385.07
|
|
8 394.0186 -50.610024 -50.355369 -119212.67
|
|
9 410.88903 -50.622831 -50.357273 -119025.94
|
|
10 428.80963 -50.636457 -50.359317 -118824.77
|
|
11 447.74819 -50.65088 -50.3615 -118609.06
|
|
12 467.67027 -50.666079 -50.363823 -118378.7
|
|
13 488.53922 -50.68203 -50.366287 -118133.58
|
|
14 510.31617 -50.698708 -50.36889 -117873.58
|
|
15 532.96002 -50.716086 -50.371633 -117598.57
|
|
16 556.42747 -50.734137 -50.374517 -117308.44
|
|
17 580.67298 -50.75283 -50.377541 -117003.05
|
|
18 605.64879 -50.772136 -50.380705 -116682.27
|
|
19 631.30497 -50.792023 -50.38401 -116345.95
|
|
20 657.58937 -50.812455 -50.387454 -115993.97
|
|
Loop time of 2.74435 on 1 procs for 20 steps with 6 atoms
|
|
|
|
Performance: 0.157 ns/day, 152.464 hours/ns, 7.288 timesteps/s
|
|
99.8% 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 | 0 | 0 | 0.0 | 0.00
|
|
Bond | 1.299e-05 | 1.299e-05 | 1.299e-05 | 0.0 | 0.00
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 | 0.0 | 0.00
|
|
Output | 0.001118 | 0.001118 | 0.001118 | 0.0 | 0.04
|
|
Modify | 2.743 | 2.743 | 2.743 | 0.0 | 99.95
|
|
Other | | 0.0001456 | | | 0.01
|
|
|
|
Nlocal: 6 ave 6 max 6 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 2 ave 2 max 2 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
|
|
|
|
Total # of neighbors = 0
|
|
Ave neighs/atom = 0
|
|
Ave special neighs/atom = 0
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:03
|