Hi Mark,<br><br>I just posted a bug on redmine for the remd problem that I encountered. I was as thorough as possible about how to recreate the bug, but if I forgot some crucial piece of information let me know and I will get it to you as soon as possible. Thanks for your time.<br>
<br>Jose Tusell<br><br><div class="gmail_quote">On Sat, Sep 3, 2011 at 9:41 AM, Jose Tusell <span dir="ltr"><<a href="mailto:jrta1981@gmail.com">jrta1981@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Mark,<br><br>I've check the *.tpr files for inconsistencies in steps and init_step and found that they are both the same. I'll file a bug report in redmine and I'll attach all the necessary information about the initial setup.<br>
<br>Jose R Tusell<div><div></div><div class="h5"><br><br><div class="gmail_quote">On Fri, Sep 2, 2011 at 11:55 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div></div><div>On 3/09/2011 3:08 PM, Jose Tusell wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I know this error has been reported before and Mark Abraham suggested to file a bug report on redmine. While starting regular NPT remd on my system I run into the following problem:<br>
<br>
init_step+nsteps is not equal for all subsystems<br>
subsystem 0: 25000000<br>
subsystem 1: 0<br>
subsystem 2: 25000000<br>
subsystem 3: 0<br>
subsystem 4: 25000000<br>
subsystem 5: 0<br>
subsystem 6: 25000000<br>
subsystem 7: 0<br>
subsystem 8: 25000000<br>
subsystem 9: 0<br>
subsystem 10: 25000000<br>
subsystem 11: 0<br>
subsystem 12: 25000000<br>
<br>
------------------------------<u></u>-------------------------<br>
Program mdrun_mpi_d, VERSION 4.5.4<br>
Source code file: main.c, line: 249<br>
<br>
Fatal error:<br>
The 64 subsystems are not compatible<br>
<br>
gmxdump gives the same nsteps and init_step. Let me know what you'd need to file a bug on redmine.<br>
</blockquote>
<br></div></div>
A description of how to reproduce the problem, GROMACS version and input files to re-create the problem in a short run. Assuming you're not deliberately providing mismatching .tpr files, the question becomes how init_step + nsteps becomes different for the different .tpr files. That seems to be during grompp, since gmxdump agrees on the contents of the .tpr files.<br>
<br>
Mark<br><font color="#888888">
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