CUDA error cudaMalloc during running namd

Date: Thu Aug 25 2022 - 07:30:04 CDT

Dear all,

I am using a workstation with ubuntu 20.04 and with two k620 Quadro Nvidia graphic cards installed on it, and I had installed driver for the cards previously from the Ubuntu repository. Recently I installed the Cuda tool kit (available on the ubuntu repository). And I downloaded Cuda enabled namd 2.14 binary (Linux-x86_64-multicore-CUDA<> (NVIDIA CUDA acceleration). But when I am trying to run the simulation, I am getting the following error:

FATAL ERROR: CUDA error cudaMalloc(pp, sizeofT*(*curlen)) in file src/CudaUtils.C, function reallocate_device_T, line 130
 on Pe 0 (param-HP-Z440-Workstation device 0 pci 0:2:0): out of memory
[Partition 0][Node 0] End of program

I am using the following command to run the simulation.

namd2 +idlepoll benchmark_gpu.conf > benchmark_gpu.log

Please help me to sort out this error.

thanks in advance


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