[gmx-users] two problems with gromacs 4.5.3
roland at utk.edu
Mon Nov 22 21:28:13 CET 2010
On Mon, Nov 22, 2010 at 2:55 PM, Sanku M <msanku65 at yahoo.com> wrote:
> When using gromacs 4.5.3, I experienced two problems ( neither of which
> exist in gromacs 4.0.7 or older version like 3.3.3)
> 1. when issuing grompp command to start one of my simulations, gromacs
> 4.5.3 gives me fatal error:
> 'can not find atom type SNa .'
> However, with gromacs 4.0.7 and gromacs 3.3.3, for the same simulation ,
> grompp runs smoothly ( as atom type SNa indeed exist in my directory).
> I am not sure what is wrong with grompp in gromacs 4.5.3
The folder layout for the input files has changed. Make sure you have the
files in the correct location for 4.5.3.
> 2. when using g_density command , after processing data , gromacs 4.5.3
> gives an error :
> *** glibc detected *** double free or corruption (out): 0x00000000006d8ce0
> But, the same g_density with gromacs 4.0.7 and gromacs 3.3.3 works
That seems to be a problem in g_density. Please open a bug on
bugzilla.gromacs.org with enough detail to reproduce the error.
> Any idea will be appreciated .
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