Hi Brian,
I had some trouble getting my email client to using the correct SMTP server. Hopefully this gets through once and only once.
The, admittedly cryptic, error indicates that even though rism1d converged to a solution, it was unable to calculate the pressure of system. The current closures for RISM calculations have difficulties calculating accurate pressures (usually over estimating by about 1000) but this error indicates that, in your case, the numerical calculation was not possible.
This doesn’t mean that you can’t use the output .xvv but you should be cautious if you do so. At the very least, inspect the RDFs and make sure they make sense.
One *possible* cause in your case may be the total density of the system, which looks rather high. Your water density looks to be standard for bulk water but you’ve added in 2 M of Cl- and 1 M of Mg2+. Unless you have a good reason for using this amount of water with these ion concentrations, I would recommend using experimental values if available or a constant density approximation (the sum of all species remains constant).
Tyler
On Apr 11, 2014, at 5:19 PM, Brian Radak <radak004.umn.edu> wrote:
> I'm running into trouble with some rism1d calculations of MgCl2. I'm well
> aware that this is outside the space where RISM has been tested, but it
> looks like everything is working up to a point. The last lines on stdout
> are:
>
> step=1638 Res= 9.9475549030164671E-13 MDIIS= 5
> outputting Xvv(K) to file: spce.MGCl2.rism1d.KH.xvv
> outputting Gvv(R) to file: spce.MGCl2.rism1d.KH.gvv
> outputting Gvv_dT(R) to file: spce.MGCl2.rism1d.KH.gvv_dT
>
> Presumably this indicates convergence. Anyway, all of the expected output
> is there (including the xvv file that is really all I need for 3D-RISM),
> but then the program stops and the following is outputted to stderr:
>
> eunit 0
> ERROR> fe__k: non-positive Det[1-Wvv*Cvv*Rho]
> STOP 1
>
> Can I ignore this? Are the results still good? I'm using cSPC/E with
> Joung/Cheatham Cl- parameters and a custom Mg model (although I'm told that
> shouldn't matter too much). I've attached the input, but the mdl files are
> not part of the standard distribution and therefore won't be runnable.
>
> Thanks,
> Brian
>
> --
> ================================ Current Address =======================
> Brian Radak : BioMaPS
> Institute for Quantitative Biology
> PhD candidate - York Research Group : Rutgers, The State
> University of New Jersey
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> address.
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Received on Mon Apr 14 2014 - 10:00:03 PDT
