On 3 June 2011 03:25, Mark Abraham wrote:
> On 3/06/2011 3:06 AM, Elisabeth wrote:
>
>> Hello all,
>>
>> I am getting the error below at the very beginning of the simulation (both
>> serial and parallel). I am sure I did not encounter this problem before with
>> the same input files. This has jus
On 3/06/2011 3:06 AM, Elisabeth wrote:
Hello all,
I am getting the error below at the very beginning of the simulation
(both serial and parallel). I am sure I did not encounter this problem
before with the same input files. This has just happened now. I really
have no clue why this is happeni
Elisabeth wrote:
Dear Justin,
I find:
box (3x3):
box[0]={ 1.6e+01, 0.0e+00, 0.0e+00}
box[1]={ 0.0e+00, 1.6e+01, 0.0e+00}
box[2]={ 0.0e+00, 0.0e+00, 1.6e+01}
box_rel (3x3):
box_rel[0]={ 0.0e+00, 0.0e+00, 0.0e+
Dear Justin,
I find:
box (3x3):
box[0]={ 1.6e+01, 0.0e+00, 0.0e+00}
box[1]={ 0.0e+00, 1.6e+01, 0.0e+00}
box[2]={ 0.0e+00, 0.0e+00, 1.6e+01}
box_rel (3x3):
box_rel[0]={ 0.0e+00, 0.0e+00, 0.0e+00}
box_rel[1]
Elisabeth wrote:
Hello Justin,
Thank you. I am using
gmxdump -s *.tpr -om to produce mdout.mdp file but I dont see box
You don't need an mdout.mdp file, nor would box vectors be present in one. What
you're looking for is the box information present in the .tpr file. Run:
gmxdump -s t
Hello Justin,
Thank you. I am using
gmxdump -s *.tpr -om to produce mdout.mdp file but I dont see box vector
information. This error happens at the very beginning. I see no steps are
calculated.
On 2 June 2011 13:11, Justin A. Lemkul wrote:
>
>
> Elisabeth wrote:
>
>> Hello all,
>>
>> I am
Elisabeth wrote:
Hello all,
I am getting the error below at the very beginning of the simulation
(both serial and parallel). I am sure I did not encounter this problem
before with the same input files. This has just happened now. I really
have no clue why this is happening. could you please
Hello all,
I am getting the error below at the very beginning of the simulation (both
serial and parallel). I am sure I did not encounter this problem before with
the same input files. This has just happened now. I really have no clue why
this is happening. could you please help me? Thank you all
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