[gmx-users] g_dielectric error

[Justin Lemkul]

On 8/19/14, 5:19 AM, Cyrus Djahedi wrote:
> Hey everyone. Im looking to run g_dielectric on my total dipole moment ACF (dipcorr.xvg) by:
>
> g_dielectric -f dipcorr.xvg
>
> I get the following error message. Does anyone know what parameter they are referring to?
>

That's not an error; it's an advisory warning indicating that you should read 
the cited paper, make note of the problem noted in the warning, and interpret 
your output in light of that information.

-Justin

> WARNING: non-polarizable models can never yield an infinite
> dielectric constant that is different from 1. This is incorrect
> in the reference given above (Spoel98a).
>
> Read data set containing 2 colums and 5001 rows
> Assuming (from data) that timestep is 1, nxtail = 500
> Creating standard deviation numbers ...
> nbegin = 5, x[nbegin] = 5, tbegin = 5
> Step       chi^2      Lambda          A1          A2          A3         A4
>     0  1.04737e+10  1.00000e-02  0.00000e+00
>     1  1.04737e+10  1.00000e-01  0.00000e+00
>     2  1.04737e+10  1.00000e+00  0.00000e+00
>     3  1.04737e+10  1.00000e+01  0.00000e+00
>     4  1.04737e+10  1.00000e+02  0.00000e+00
>     5  1.04737e+10  1.00000e+03  0.00000e+00
>     6  1.04737e+10  1.00000e+04  0.00000e+00
>     7  1.04737e+10  1.00000e+05  0.00000e+00
>     8  1.04737e+10  1.00000e+06  0.00000e+00
>     9  1.04737e+10  1.00000e+07  0.00000e+00
>    10  1.04737e+10  1.00000e+08  0.00000e+00
>    11  1.04737e+10  1.00000e+09  0.00000e+00
>    12  1.04737e+10  1.00000e+10  0.00000e+00
>    13  1.04737e+10  1.00000e+11  0.00000e+00
>    14  1.04737e+10  1.00000e+12  0.00000e+00
>    15  1.04737e+10  1.00000e+13  0.00000e+00
>    16  1.04737e+10  1.00000e+14  0.00000e+00
>    17  1.04737e+10  1.00000e+15  0.00000e+00
>    18  1.04737e+10  1.00000e+16  0.00000e+00
>    19  1.04737e+10  1.00000e+17  0.00000e+00
>    20  1.04737e+10  1.00000e+18  0.00000e+00
>    21  1.04737e+10  1.00000e+19  0.00000e+00
>    22  1.04737e+10  1.00000e+20  0.00000e+00
>    23  1.04737e+10  1.00000e+21  0.00000e+00
>    24  1.04737e+10  1.00000e+22  0.00000e+00
>    25  1.04737e+10  1.00000e+23  0.00000e+00
>    26  1.04737e+10  1.00000e+24  0.00000e+00
>    27  1.04737e+10  1.00000e+25  0.00000e+00
>    28  1.04737e+10  1.00000e+26  0.00000e+00
>    29  1.04737e+10  1.00000e+27  0.00000e+00
>    30  1.04737e+10  1.00000e+28  0.00000e+00
>    31  1.04737e+10  1.00000e+29  0.00000e+00
>    32  1.04737e+10  1.00000e+30  0.00000e+00
>    33  1.04737e+10  1.00000e+31  0.00000e+00
>    34  1.04737e+10  1.00000e+32  0.00000e+00
>    35  1.04737e+10  1.00000e+33  0.00000e+00
>    36  1.04737e+10  1.00000e+34  0.00000e+00
>    37  1.04737e+10  1.00000e+35  0.00000e+00
>    38  1.04737e+10  1.00000e+36  0.00000e+00
>    39  1.04737e+10  1.00000e+37  0.00000e+00
>    40  1.04737e+10  1.00000e+38  0.00000e+00
>    41  1.04737e+10         inf  0.00000e+00
>    42  1.04737e+10         inf  0.00000e+00
>    43  1.04737e+10         inf  0.00000e+00
>    44  1.04737e+10         inf  0.00000e+00
>    45  1.04737e+10         inf  0.00000e+00
>    46  1.04737e+10         inf  0.00000e+00
>    47  1.04737e+10         inf  0.00000e+00
>    48  1.04737e+10         inf  0.00000e+00
>    49  1.04737e+10         inf  0.00000e+00
>
>
> -------------------------------------------------------
> Program g_dielectric, VERSION 4.6.1
> Source code file: /home/cyrusdja/Downloads/gromacs-4.6.1/src/tools/expfit.c, line: 570
>
> Fatal error:
> nparm = 0 in file /home/cyrusdja/Downloads/gromacs-4.6.1/src/tools/expfit.c, line 571
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
>

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================