David van der Spoel skrev:
Edvin Erdtman wrote:
Hi again...
How can we tell? You haven't given us your command line, or a
meaningful chunk of output.
my command:
g_dist -f traj.xtc -n index.ndx -s topol.tpr
The output:
---
Select a group: 0
Selected 0: 'DPPC'
Select a group: 1
Selected 1: 'AL'
Reading frame 0 time 0.000 Back Off! I just backed up
dist.xvg to ./#dist.xvg.1#
Reading frame 400 time 200.000 -and then it stops! I need to hit
ctrl-c
dist.xvg ends:
216.0000153 3.7260792 2.1281288 1.1397107 -2.8382730
216.5000
I tried to convert the trajectory using trjconv -pbc, but non of
the options seems to work.
I thought that it maybe would help. Someone else (who had send a
message to this list Bug ? in PBC in g_dist, July 2006) had some
problems with g_dist and tried to convert the trajectory.
Which compiler did you use?
I'm running on a Mandriva 2006 machine, installed with the rpm for
mandriva.
GROMACS VERSION 3.3.1 (single precision)
How big is the trajectory file?
103Mb, for this (an 1ns run). Others may be up to 2Gb.
Does it really stop, or did you not wait long enough? (counter output
is logarithmic)
Yes, I'm waiting long enough I guess. I always stops at the same spot in
that trajectory. I tried to start it later, and then sometimes it gets a
little bit longer, but then it stops quite soon again. Another similar
trajectory doesn't stop at all, and another stops at 122.0000076 instead.
Some just stops at :
Reading frame 0 time 0.000
with zero output
Edvin
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
