Compiling namd2 in 2 GPU 2 CPU workstation

From: Suryanarayanan Chandrasekaran (suryanar_at_ualberta.ca)
Date: Sat Mar 20 2021 - 04:58:58 CDT

Hello,
          I have a workstation with 2 CPU and 2 GPU. I downloaded
NAMD_Git-2021-03-03_Linux-x86_64-multicore-CUDA and tried to compile it
with the below options, I want to use all GPU for a single CPU or both the
CPU and GPU in the workstation.

1) namd2 +p18 +idlepoll stmv.namd +setcpuaffinity +isomalloc_sync
2) namd2 +idlepoll +p4 +devices 0,1 <configfile>

*But getting the same error*

Charm++> Running on 1 hosts (2 sockets x 10 cores x 2 PUs = 40-way SMP)
Charm++> cpu topology info is gathered in 0.006 seconds.
Info: Built with CUDA version 10010
FATAL ERROR: CUDA error cudaGetDeviceCount(&deviceCount) in file
src/DeviceCUDA.C, function initialize, line 135
 on Pe 0 (surya): unknown error
FATAL ERROR: CUDA error cudaGetDeviceCount(&deviceCount) in file
src/DeviceCUDA.C, function initialize, line 135
 on Pe 0 (surya): unknown error

Thanks,

Surya

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