175 lines
8.4 KiB
Groff
175 lines
8.4 KiB
Groff
LAMMPS (22 Dec 2022)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
|
|
|
units lj
|
|
dimension 2
|
|
atom_style atomic
|
|
|
|
lattice sq2 0.8442
|
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
|
region box block 0 20 0 20 -0.1 0.1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 800 atoms
|
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
|
create_atoms CPU = 0.000 seconds
|
|
mass 1 1.0
|
|
|
|
velocity all create 5.0 87287 loop geom
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
pair_modify shift yes
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 1 all nve
|
|
fix 2 all enforce2d
|
|
|
|
#dump 1 all atom 100 dump.min
|
|
|
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
|
#dump_modify 2 pad 4
|
|
|
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
|
#dump_modify 3 pad 4
|
|
|
|
thermo 100
|
|
|
|
run 1000
|
|
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 = 2.8
|
|
ghost atom cutoff = 2.8
|
|
binsize = 1.4, bins = 22 22 1
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/cut, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/2d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 5 -2.461717 0 2.532033 5.0190509
|
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
|
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
|
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
|
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
|
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
|
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
|
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
|
Loop time of 0.166825 on 1 procs for 1000 steps with 800 atoms
|
|
|
|
Performance: 2589534.302 tau/day, 5994.292 timesteps/s, 4.795 Matom-step/s
|
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.10544 | 0.10544 | 0.10544 | 0.0 | 63.21
|
|
Neigh | 0.042801 | 0.042801 | 0.042801 | 0.0 | 25.66
|
|
Comm | 0.0040957 | 0.0040957 | 0.0040957 | 0.0 | 2.46
|
|
Output | 0.00020386 | 0.00020386 | 0.00020386 | 0.0 | 0.12
|
|
Modify | 0.0099886 | 0.0099886 | 0.0099886 | 0.0 | 5.99
|
|
Other | | 0.004292 | | | 2.57
|
|
|
|
Nlocal: 800 ave 800 max 800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 317 ave 317 max 317 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 7743 ave 7743 max 7743 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 7743
|
|
Ave neighs/atom = 9.67875
|
|
Neighbor list builds = 203
|
|
Dangerous builds = 0
|
|
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
#dump_modify 1 every 25
|
|
|
|
thermo 50
|
|
min_style fire
|
|
minimize 0.0 1.0e-6 10000 10000
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Parameters for fire:
|
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
|
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
|
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
1000 0 -0.79078181 0 -0.79078181 12.79527
|
|
1050 0.026844171 -2.7795211 0 -2.7527105 -0.87603277
|
|
1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257
|
|
1150 0.00084660299 -2.8689784 0 -2.8681329 -1.2362805
|
|
1200 0.0009967823 -2.8772263 0 -2.8762307 -1.28655
|
|
1250 0.0010758855 -2.8815514 0 -2.8804769 -1.303279
|
|
1300 0.00011399318 -2.882746 0 -2.8826321 -1.3039894
|
|
1350 0.00028388563 -2.883437 0 -2.8831535 -1.2908703
|
|
1400 0.00022353385 -2.8845569 0 -2.8843337 -1.2643693
|
|
1450 0.0015226946 -2.8887978 0 -2.887277 -1.2320709
|
|
1500 0.00022561813 -2.8915678 0 -2.8913425 -1.1697703
|
|
1550 5.9249852e-05 -2.8923112 0 -2.892252 -1.1615121
|
|
1600 0.00018972029 -2.8929119 0 -2.8927224 -1.1452019
|
|
1650 0.00012294693 -2.893625 0 -2.8935022 -1.1273187
|
|
1700 2.4533874e-05 -2.8942091 0 -2.8941846 -1.128394
|
|
1750 3.3465755e-06 -2.8942294 0 -2.894226 -1.1283087
|
|
1800 7.0124485e-06 -2.894258 0 -2.894251 -1.1305794
|
|
1850 9.7380414e-08 -2.8953633 0 -2.8953632 -1.1291527
|
|
1900 1.8873136e-06 -2.8953851 0 -2.8953832 -1.1287951
|
|
1950 5.5360764e-07 -2.8953908 0 -2.8953903 -1.1283312
|
|
2000 1.5951105e-07 -2.8953919 0 -2.8953918 -1.1284779
|
|
2050 3.784896e-11 -2.895392 0 -2.895392 -1.1285203
|
|
2100 2.9496377e-11 -2.895392 0 -2.895392 -1.1285167
|
|
2150 1.4087868e-11 -2.895392 0 -2.895392 -1.128513
|
|
2200 2.0806472e-12 -2.895392 0 -2.895392 -1.1285108
|
|
2250 2.2248115e-15 -2.895392 0 -2.895392 -1.1285103
|
|
2300 1.8427298e-15 -2.895392 0 -2.895392 -1.1285103
|
|
2350 7.477719e-16 -2.895392 0 -2.895392 -1.1285104
|
|
2360 5.4639204e-16 -2.895392 0 -2.895392 -1.1285104
|
|
Loop time of 0.238952 on 1 procs for 1360 steps with 800 atoms
|
|
|
|
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-0.790781812776473 -2.89539200146472 -2.89539200146471
|
|
Force two-norm initial, final = 1905.4669 9.5765456e-07
|
|
Force max component initial, final = 343.39191 5.2855334e-07
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1360 1371
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.18732 | 0.18732 | 0.18732 | 0.0 | 78.39
|
|
Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 4.41
|
|
Comm | 0.003392 | 0.003392 | 0.003392 | 0.0 | 1.42
|
|
Output | 0.00042404 | 0.00042404 | 0.00042404 | 0.0 | 0.18
|
|
Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.91
|
|
Other | | 0.03511 | | | 14.69
|
|
|
|
Nlocal: 800 ave 800 max 800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 326 ave 326 max 326 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 7007 ave 7007 max 7007 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 7007
|
|
Ave neighs/atom = 8.75875
|
|
Neighbor list builds = 56
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|