[gmx-users] Strange error in DNA simulations..
bhanuiitr at gmail.com
Mon Jun 15 11:06:47 CEST 2009
On 15/06/2009, Mark Abraham <mark.abraham at anu.edu.au> wrote:
> On 06/15/09, *Bhanu *<bhanuiitr at gmail.com> wrote:
> Hi Group,
> I've tried simulating a five bp dna. It has showed many atoms missing and
> some extra atoms present in the pdb file. For pdb2gmx, I used -ignh and
> -mising options. Later editconf_d, genbox_d, and genion_d steps went well.
> Even grompp_d worked well. But when I issued the run command for mdrun_d,
> the strange result is coming, repeatedly. I have installed lam-mpi and
> running gromacs in double precision. The commands I have used are..
> pdb2gmx_d -f fivedna.pdb -o dna.gro -p dna.top
> editconf_d -f dna.gro -bt dodecahedron -c -d 1.0 -o boxdna.gro
> genbox_d -cp boxdna.gro -cs spc216.gro -p dna.top -o solvateddna.gro
> neutralized the system with genion_d and grompp_d, mdrun_d with -v and
> -deffnm commands. Surprisigly, everytime, it is using only two cores of my
> core2quad processor, delaying the output for all experiments.
> So look up how to configure LAM-MPI to use more.
I am working on that.. but the real confusing thing, is why are DNA
simulations failing?? I have no clue.. and requesting for a suggestion!
For this experiment, here is the error report which I donot understand at
> The error report is really frightening to me!!! Here it is!
> See http://oldwiki.gromacs.org/index.php/Errors#Range_Checking_error
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