My output gets to this step:
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.89
|---------------------------------------------------
Then pmemd dies. I get the following error from pmemd:
Error: an illegal memory access was encountered launching kernel
kClearForces
cudaFree GpuBuffer::Deallocate failed an illegal memory access was
encountered
I looked at the list serv for other users who have seen this and it was
related to restraints. I am not using restraints. I am able to do
minimization, heating and equilibration fine. Though upon switching to
constant pH it will sometimes crash during startup for certain pHs, but
will behave fine for other pHs. I've tested this on a Quadron, A 1080Ti,
and a 780.
I wish I could offer more specifics, but I was just curious what is causing
this, or if it might be a bug.
Best Regards,
Drew
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Received on Tue Oct 03 2017 - 21:30:02 PDT
