Hi Lara,
Can you send me - directly to me and NOT to the list - the following file please:
$AMBERHOME/src/pmemd/src/mdin_ctrl_dat.F90
Thanks,
All the best
Ross
> On Sep 2, 2015, at 12:04 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
>
> Hi Lara,
>
> I think something is VERY wrong with your AMBER installation here. What version of AMBER are you using, do you know what patches were applied and how it was compiled?
>
> Do the test cases pass after installation?
>
> The default for nrespa should be 1.0 and so if it is not in your mdin file it should never be defaulting to 2.0 unless something was very messed up in your installation.
>
> All the best
> Ross
>
>> On Sep 2, 2015, at 11:51 AM, Lara rajam <lara.4884.gmail.com> wrote:
>>
>> Dear Amber !
>>
>> I have changed the input as below
>>
>> Heating up the system equilibration stage 1
>>
>> &cntrl
>>
>> nstlim=200000, dt=0.001, ntx=1, irest=0, ntpr=1000, ntwr=1000, ntwx=1000,
>>
>>
>> tempi =0.0, temp0=300.0, ntt=1, tautp=2.0,
>>
>>
>> ntb=1, ntp=0,
>>
>>
>> ntc=2, ntf=2,
>>
>>
>> ntr=1,
>>
>> /
>>
>> Group input for restrained atoms
>>
>> 50.0
>>
>> RES 1 148
>>
>> END
>>
>> END
>>
>>
>>
>> still I get the error !
>>
>> the output by default takes the nrespa=2
>>
>> as below
>>
>>
>> Heating up the system equilibration stage 1
>>
>> &cntrl
>>
>> nstlim=100000, dt=0.002, ntx=1, irest=0, ntpr=1000, ntwr=500, ntwx=500,
>>
>>
>> tempi =0.0, temp0=300.0, ntt=1, tautp=2.0,
>>
>>
>> ntb=1, ntp=0,
>>
>>
>> ntc=2, ntf=2,
>>
>>
>> nrespa=2, ntr=1,
>>
>> /
>>
>> Group input for restrained atoms
>>
>> 50.0
>>
>> RES 1 148
>>
>> END
>>
>> END
>>
>>
>>
>> CUDA (GPU): Implementation does not support nrespa.
>>
>> Require nrespa == 1.
>>
>>
>> Input errors occurred. Terminating execution.
>>
>>
>>
>> still it get killed
>>
>>
>>
>> On Wed, Sep 2, 2015 at 2:40 PM, David A Case <david.case.rutgers.edu> wrote:
>>
>>> On Wed, Sep 02, 2015, Lara rajam wrote:
>>>
>>>> CUDA (GPU): Implementation does not support nrespa.
>>>> Require nrespa == 1.
>>>
>>> Just leave out any reference to nrespa in your &cntrl namelist.
>>>
>>> ...hope this works....dac
>>>
>>>
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>>>
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Received on Wed Sep 02 2015 - 12:30:08 PDT
