[gmx-users] Error in g_bar

[bipin singh]

Hi all,

I am getting the following error while running g_bar:

Program g_bar_mpi, VERSION 4.6.5
Source code file: /sw/source/sandbox/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
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


I think this is similar to what Prof. David has posted (below) some days
back.

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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?

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Thanks and Regards,
Bipin Singh
CCNSB, IIIT-H <http://researchweb.iiit.ac.in/~bipin.singh>