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

[David van der Spoel]

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