Hi Everyone,
I am running pmemd.cuda on an Amber Certified High-End workstation with a 24GB P6000 Quadro card. The solvated system includes about 800,000 atoms. Running minimization worked, but running heating got the error message as the following. I am wondering if the molecular system is too large to use this workstation.
Error: an illegal memory access was encountered launching kernel kC learForces
cudaFree GpuBuffer::Deallocate failed an illegal memory access was encountered
Here is my input file:
heat NVT 50ps
&cntrl
imin=0, irest=0, ntx=1,
nstlim=25000, dt=0.002,
ntc=2, ntf=2, cut=8.0,
ntt=3, gamma_ln=1.0,
ntb=1, ntp=0,ig = -1,
tempi=0.0, temp0=300.0,
ntpr=1000, ntwx=1000, ntwr=1000, ntwprt=83374,
ioutfm=1,
/
Constraints
200.0
RES 1 5149
END
END
Thank you!
Wen
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Received on Tue Apr 18 2017 - 09:30:02 PDT
