forked from lijiext/lammps
110 lines
5.7 KiB
Groff
110 lines
5.7 KiB
Groff
LAMMPS (5 Oct 2007)
|
|
# 2d NEMD simulation
|
|
|
|
units lj
|
|
atom_style atomic
|
|
dimension 2d
|
|
|
|
lattice sq2 0.8442
|
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
|
create_box 2 box
|
|
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
|
2 by 2 by 1 processor grid
|
|
create_atoms 1 box
|
|
Created 160 atoms
|
|
mass * 1.0
|
|
|
|
velocity all create 1.44 87287 loop geom
|
|
|
|
region slice block 4 6 INF INF INF INF
|
|
set region slice type 2
|
|
40 settings made for type
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff * * 1.0 1.0 1.0
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1
|
|
|
|
fix 1 all nvt/sllod 1.0 1.0 1.0
|
|
fix 2 all deform 1 xy erate 0.01 remap v
|
|
|
|
dump 1 all custom 500 dump.nemd tag type x y z
|
|
|
|
thermo 1000
|
|
|
|
run 50000
|
|
Memory usage per processor = 1.44461 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 1.44 0 0 1.4265 1.2042513 189.52855
|
|
1000 1.1901402 0.24460463 0 1.4235873 5.6959913 189.52855
|
|
2000 1.0676558 0.29863908 0 1.3562857 6.5349959 189.52855
|
|
3000 1.0349254 0.23954534 0 1.2647683 5.3298059 189.52855
|
|
4000 0.95484774 0.33528353 0 1.2811796 6.3000435 189.52855
|
|
5000 1.0477226 0.30558513 0 1.3434853 5.9814336 189.52855
|
|
6000 0.98794357 0.37185204 0 1.3505336 7.8681479 189.52855
|
|
7000 0.92743096 0.33170602 0 1.2504423 6.7726369 189.52855
|
|
8000 0.93326404 0.2545528 0 1.1790675 6.3131757 189.52855
|
|
9000 0.90049777 0.29560758 0 1.1876632 6.0546506 189.52855
|
|
10000 0.97436742 0.2298106 0 1.1950433 5.5447453 189.52855
|
|
11000 0.86975175 0.27513258 0 1.1367304 6.1339055 189.52855
|
|
12000 0.92970947 0.23320266 0 1.1541961 5.8532618 189.52855
|
|
13000 0.86873551 0.23226394 0 1.0928551 6.2474467 189.52855
|
|
14000 0.98280237 0.14309968 0 1.1166883 5.2118634 189.52855
|
|
15000 0.94088149 0.22212741 0 1.1541881 4.6863471 189.52855
|
|
16000 1.0089028 0.24336401 0 1.2428083 5.3409142 189.52855
|
|
17000 0.95396192 0.2902509 0 1.2352694 6.3963061 189.52855
|
|
18000 1.0497953 0.22627318 0 1.2662267 5.8330043 189.52855
|
|
19000 0.90880181 0.38027855 0 1.2805603 7.1368588 189.52855
|
|
20000 1.0449149 0.25905955 0 1.2941784 6.3284872 189.52855
|
|
21000 1.0188599 0.25077902 0 1.2600872 5.8992217 189.52855
|
|
22000 0.99437005 0.2960979 0 1.2811457 6.9917101 189.52855
|
|
23000 0.95953352 0.32661477 0 1.2771527 6.8229379 189.52855
|
|
24000 0.91308242 0.24598564 0 1.1505079 5.5900057 189.52855
|
|
25000 0.81456053 0.32563745 0 1.1325615 5.9306789 189.52855
|
|
26000 0.89143191 0.24958346 0 1.1326582 5.6766597 189.52855
|
|
27000 0.99291791 0.19716705 0 1.1807764 5.8576091 189.52855
|
|
28000 1.0145018 0.18935544 0 1.1943462 4.9603088 189.52855
|
|
29000 0.93143557 0.28654591 0 1.2092493 6.6727916 189.52855
|
|
30000 0.94255313 0.31317011 0 1.2468868 6.9692267 189.52855
|
|
31000 0.95124748 0.29658452 0 1.2389141 6.8818591 189.52855
|
|
32000 0.99513993 0.27394492 0 1.2597554 6.1858608 189.52855
|
|
33000 0.92490824 0.27519526 0 1.1914325 6.4376302 189.52855
|
|
34000 0.97539532 0.24786953 0 1.2141205 5.6681038 189.52855
|
|
35000 0.98072928 0.22765466 0 1.1991896 5.8671454 189.52855
|
|
36000 0.96792384 0.24720493 0 1.2060545 5.4404731 189.52855
|
|
37000 1.01283 0.24621335 0 1.2495481 6.0808206 189.52855
|
|
38000 0.94433304 0.26350532 0 1.1989852 5.6114578 189.52855
|
|
39000 0.98396911 0.17767048 0 1.1524149 5.4573713 189.52855
|
|
40000 0.96337969 0.17789197 0 1.13224 5.1184409 189.52855
|
|
41000 0.89895527 0.20881808 0 1.0993456 4.9409758 189.52855
|
|
42000 0.95220688 0.18270061 0 1.1259806 5.6483563 189.52855
|
|
43000 0.86000073 0.25459443 0 1.1065327 6.2752265 189.52855
|
|
44000 0.92143411 0.17461126 0 1.0874069 4.925504 189.52855
|
|
45000 0.86646255 0.234748 0 1.0930875 5.4311296 189.52855
|
|
46000 0.9860644 0.22534051 0 1.2021606 6.622256 189.52855
|
|
47000 0.98774622 0.27618391 0 1.25467 5.9925752 189.52855
|
|
48000 1.0140549 0.24275603 0 1.2473041 5.5398621 189.52855
|
|
49000 1.0533143 0.23476006 0 1.2781995 5.7837367 189.52855
|
|
50000 1.0475756 0.30719677 0 1.3449513 7.1533727 189.52855
|
|
Loop time of 21.6124 on 4 procs for 50000 steps with 160 atoms
|
|
|
|
Pair time (%) = 0.119393 (0.552429)
|
|
Neigh time (%) = 0.0645961 (0.298885)
|
|
Comm time (%) = 14.4842 (67.018)
|
|
Outpt time (%) = 0.0730151 (0.337839)
|
|
Other time (%) = 6.87119 (31.7928)
|
|
|
|
Nlocal: 40 ave 42 max 39 min
|
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
Nghost: 38 ave 40 max 35 min
|
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
|
Neighs: 86 ave 94 max 74 min
|
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
|
|
|
Total # of neighbors = 344
|
|
Ave neighs/atom = 2.15
|
|
Neighbor list builds = 5072
|
|
Dangerous builds = 0
|