[gmx-users] Force a gromacs tool to write step-by-step a result in a xvg file

[intra\sa175950]

Dear All 

 

I use the g_clustersize to examine the cluster decay vs. time during the
aggregation process of glycolipids into a micelle with the following
command:

 

$WORKDIR/gromacs-4.5.3/bin/g_clustsize_mpi -f *.xtc -s run_1.tpr -mc
bDM-AMBER99SB-ILDN-Self_b_cluster.xvg -nc
bDM-AMBER99SB-ILDN-Self_b_N_cluster.xvg -b 102000 -e 102000 -dt 4 -tu ps -n
index.ndx

 

Unfortunately, the program stops with the following error after several
steps 

 

-----

 

Program g_clustsize_mpi, VERSION 4.5.3

Source code file: matio.c, line: 561

 

Fatal error:

Lo: 0.000000, Mid: 1.000000, Hi: 1.000000

-----

 

I know that this error comes because I have in my system only one cluster of
constant size in my system.

  

Unfortunately, when this error appears g_clustsize_mpi stops and no results
for the preceding steps are written in the corresponding xvg files.  So it
is possible to force g_clustersize (and any others gromacs tools) to write
step-by-step a calculation in a *.xvg file.

 

Thank you in advance for your help 

 

Stephane

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