CUDA Error

From: Roshan Shrestha (
Date: Wed Jul 29 2020 - 13:22:36 CDT

While running the equilibration in the latest namd3 (NVIDIA CUDA
acceleration (single-node)), after minimizing the system with CPU and
assigning *CUDASOAintegrate on*
I got this CUDA error:

*FATAL ERROR: CUDA error cufftPlan3d(&(forwardPlans[iGrid]), k3, k2, k1,
CUFFT_R2C) in file src/CudaPmeSolverUtil.C, function CudaPmeOneDevice on Pe
0 (roshan device 0 pci 0:1:0)*

What does this error mean and how can I resolve it. Thanks.

With best regards

*Roshan Shrestha*
M.Sc (Physics)
Central Department of Physics, Tribhuvan University
Kathmandu, Nepal

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