Yes. I have three complexes (same protein with different Ligands). All
three simulations were stopped exactly at 95 ns. Could not able to restart
from the last .rst file also. Restarting also gives the same error.
On Wed, 7 Nov 2018 at 3:02 PM, M RCC <mkr3j2c1.gmail.com> wrote:
> Cuda Version is 7.5
>
> On Mon, Nov 5, 2018 at 12:40 PM M RCC <mkr3j2c1.gmail.com> wrote:
>
>> Dear Amber Users,
>> My aMD calculation stopped after 95ns, with the following error
>>
>> "*cudaMemcpy GpuBuffer::Download failed an illegal memory access was *
>> *encountered*"
>>
>> My simulation system contains protein 300aa + Inhibitor + 4 zinc atoms.
>> I used cationic dummy atom approach to fix the zinc atoms.
>>
>> while setting the threshold value for aMD, I have included all atoms
>> including zinc atoms.
>> for setting the dihedral threshold also I have counted zinc atoms as
>> residues since the dummy atom approach used.
>> Simulation stopped with this error. But there is no error description was
>> found in the log (.out) file.
>>
>> Is the error is due to the zinc atoms?
>>
>> How do I rectify this error?
>>
>>
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Received on Wed Nov 07 2018 - 19:30:02 PST
