thermal conductivity of GNR

Hi
i change data file and timestep and units but
my system is not well-equilibrated until i change tersoff potential to airebo ,almost System to reach equilibrium
Step Temp E_pair E_mol TotEng Press
0 300 -341177.93 0 -339469.25 -2155.5762
600 194.60767 -340568.91 0 -339460.5 370.70558
1200 225.82678 -340742.65 0 -339456.43 -538.22221
1800 229.41254 -340758.43 0 -339451.79 -136.10351
2400 212.82828 -340660.12 0 -339447.94 327.67647
3000 212.85083 -340656.17 0 -339443.86 256.03454

But I have a problem I 've found severely decreased thermal conductivity .i change Nrepeat and Nevery, But it does not have a large impact.What is the solution to my problem.
thanks alot
Step Temp Jx Jy Jz k11 k22 k33
0 212.85083 -8.3345826e-006 -2.4143166e-005 2.4728863e-005 0.0027552654 0.023119805 0.024255154
600 206.06683 -1.4412199e-005 3.7654065e-006 2.0433312e-005 0.82001292 -0.074597718 1.7271759
1200 209.30944 3.2028609e-005 1.2689184e-005 2.5876646e-007 -0.24053425 0.22403424 1.0870717
1800 209.92919 4.0618695e-005 5.3596967e-005 -7.1740039e-005 0.76372951 0.69732655 0.92753774
2400 209.08005 -4.6985637e-005 5.4124312e-005 5.6219947e-005 0.7249284 1.1213688 0.8597966
3000 210.06421 6.9386227e-005 9.4835681e-005 2.6033217e-005 0.96585865 2.5030234 1.545366
3600 210.92006 3.3359481e-005 -4.1262239e-005 7.0801412e-006 0.85044664 2.102884 1.2204422
4200 209.28948 -3.64381e-005 -1.2533089e-005 -8.8173768e-006 0.9392601 2.0704694 1.0418705
4800 209.22691 4.8095038e-006 8.0151851e-006 -2.7753768e-005 0.85522931 1.8711916 0.86223813
5400 208.79303 -8.667242e-006 -0.0001300331 -2.3692596e-005 0.78643842 2.1840734 0.78266201
6000 209.89677 4.5473152e-005 -1.2226173e-005 -2.3841273e-005 0.74353124 2.7601988 0.7238994

From: Elnaz Moghadam <[email protected]>
To: Axel Kohlmeyer <[email protected]>
Sent: Thursday, 24 April 2014, 13:13:31
Subject: Re: [lammps-users] thermal conductivity of GNR

    Hi
i change data file and timestep and units but
my system is not well-equilibrated until i change tersoff potential to
airebo ,almost System to reach equilibrium
Step Temp E_pair E_mol TotEng Press
       0 300 -341177.93 0 -339469.25 -2155.5762
     600 194.60767 -340568.91 0 -339460.5 370.70558
    1200 225.82678 -340742.65 0 -339456.43 -538.22221
    1800 229.41254 -340758.43 0 -339451.79 -136.10351
    2400 212.82828 -340660.12 0 -339447.94 327.67647
    3000 212.85083 -340656.17 0 -339443.86 256.03454

But I have a problem I 've found severely decreased thermal conductivity .i
change Nrepeat and Nevery, But it does not have a large impact.What is the
solution to my problem.

the solution is the same as before. correct your simulation to produce
reasonable results.
i can't see what exactly the issue is, but doesn't it worry you, that
rather than (much) too high a temperature, you now have one that is
too small?

please remember, this mailing list is no replacement for proper
training on the subject of MD in general.

axel.