[gmx-developers] g_bar crash. Bug or Feature?

[Mark Abraham]

No idea, sorry. Sander and Michael are probably the only people who've ever
known! :-)

Mark


On Mon, Mar 3, 2014 at 8:01 PM, David van der Spoel <spoel at xray.bmc.uu.se>wrote:

> Hi,
>
> I have a problem with g_bar in 4.6.5
>
> Program g_bar, VERSION 4.6.5
> Source code file: /afs/hpc2n.umu.se/lap/gromacs/
> 4.6.5/src/gromacs-4.6.5/src/tools/gmx_bar.c, line: 1204
>
> Fatal error:
> Could not find a set for foreign lambda = 0.000000
> in the files for lambda = 0.000000
>
> We have
> lambda_0.00.xvg:
> @ s0 legend "dH/d\xl\f{} fep-lambda = 0.0000"
> @ s1 legend "\xD\f{}H \xl\f{} to 0.0000"
> @ s2 legend "\xD\f{}H \xl\f{} to 0.0250"
>
> lambda_0.025.xvg:
> @ s0 legend "dH/d\xl\f{} fep-lambda = 0.0250"
> @ s1 legend "\xD\f{}H \xl\f{} to 0.0000"
> @ s2 legend "\xD\f{}H \xl\f{} to 0.0250"
> @ s3 legend "\xD\f{}H \xl\f{} to 0.0500"
>
> lambda_0.05.xvg
> @ s0 legend "dH/d\xl\f{} fep-lambda = 0.0500"
> @ s1 legend "\xD\f{}H \xl\f{} to 0.0250"
> @ s2 legend "\xD\f{}H \xl\f{} to 0.0500"
>
> And so on.
>
> Any clue?
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> --
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