[gmx-users] remd with disre in gmx4.0.7

[Mark Abraham]

  On 14/10/2010 12:09 PM, Justin A. Lemkul wrote:
>
>
> Spitaleri Andrea wrote:
>>
>> ------------------------------------------------------------------------
>> <http://www.sanraffaele.org/grazieate>
>> ------------------------------------------------------------------------
>>
>> ------------------------------------------------------------------------
>>
>>
>> Hi there,
>> this is a very old issue for me at lest and I still get error running 
>> a remd simulation using restraints for ion. I am using gmx4.0.7
>> This is my input:
>>
>> ; Distance restraints
>> disre               =  simple
>> disre_weighting     =  equal
>> disre_fc            =  1000
>>
>> and in topol.top
>>
>> [ distance_restraints ]
>> ; ai  aj type index type'  low   up1   up2  fac
>> 957  309  1     0    1     0.18  0.20  0.25 1
>> 957  338  1     1    1     0.18  0.20  0.25 1
>> 957  701  1     2    1     0.18  0.20  0.25 1
>> 957  733  1     3    1     0.18  0.20  0.25 1
>> 956  149  1     4    1     0.18  0.20  0.25 1
>> 956  185  1     5    1     0.18  0.20  0.25 1
>> 956  417  1     6    1     0.18  0.20  0.25 1
>> 956  462  1     7    1     0.18  0.20  0.25 1
>>
>> So all different restraints. My input run is:
>>
>> #PBS -l nodes=120
>> mpirun  mdrun_d -s remd -v -deffnm remd -multi 5 -replex 5000 -npme 8 
>> -dd 4 4 1
>>
>> and immediately I get:
>>
>> Program mdrun_d, VERSION 4.0.7
>> Source code file: disre.c, line: 143
>>
>> Fatal error:
>> Time or ensemble averaged or multiple pair distance restraints do not 
>> work (yet) with domain decomposition, use particle decomposition 
>> (mdrun option -pd)
>>
>> That's strange since I am not neither using time nor ensemble 
>> averages nor multiple dist restraints.
>
> You are using ensemble averaging, which is invoked when combining 
> "disre = simple" and mdrun -multi, per the manual.  You should be able 
> to use mdrun -pd, as the error message suggests.

That is, "disre = simple" and mdrun -multi combine to implement ensemble 
averaging. This seems not to be what the OP wanted, which seemed to be 
distance restraints with REMD. Other than using PD, there's no 
work-around in 4.0.x or current code.

Mark