[gmx-users] grompp_d precision

Yang Ye leafyoung81-group at yahoo.com
Fri Feb 24 03:16:24 CET 2006


Whether 32 or 64 bit does not determine double or single, unless you 
configure with --enable(disable)-float. You may check it by running mdrun.
Simply to continue running between different platform is really simple. 
TPR is portable among platforms (only gromacs version sensitive).

In your case here, it could be caused by missing index file.

You can look it up from the archive, it is not advised to couple a few 
ions separately from solvent.

Yang Ye

Priscila Capriles wrote:
> Dear all,
> I started a molecular dynamic in a PC 32bit and needed to continue in 
> a PC 64bit but, when I use grompp_d to prepare *.tpr file, I receive 
> this error message:
> Fatal error: Not enough ref_t and tau_t values!
> But my *.mdp file don't present any error:
> tcoupl               =  berendsen
> tc_grps              =  Protein SOL Na
> tau_t                =  0.1 0.1 0.1
> ref_t                =  298 298 298
> When I run since the beginning of MD as in PC 32 bit so as in PC 64 
> bit this problem disapear.
> Is possible that the problem be only machine precision, or anything 
> happens?!
> Thank's for all,
> Priscila Capriles Goliatt
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

More information about the gromacs.org_gmx-users mailing list