On Thu, Mar 09, 2017, kungking Hanpaibool wrote:
>
> cudaMemcpy GpuBuffer::Download failed an illegal memory access was encountered
>
> EELEC = -180064.7004 EHBOND = 0.0000 RESTRAINT = 48604536.5919
You have an impossibly high restraint energy on the first step. This is
probably because you reference coordinates are incorrect, but it could be for
other reasons. You need to track down the reason for this behavior.
It *is* easier (and recommended) to debug problems using the CPU codes, since
error messages are often clearer there. But the symptom you need to cure is
clear here.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 09 2017 - 05:30:03 PST