Parallelization#
CUDA-DEVICE [integer]
Followed by an integer value starting from 0, sets the CUDA-enabled GPU device for the program. Value will be overwritten by environment variable CUDA_DEVICE. For instance, a node has four CUDA devices, and the CUDA_VISIBLE_DEVICES environment variable (part of CUDA library) has been set to CUDA_VISIBLE_DEVICES=1,3. This means only two CUDA devices are avaiable here, thus the valid values for CUDA-DEVICE are 0 and 1.
GPU-PACKAGE [CUDA / OPENACC] Tinker8
Selects code paths for some GPU algorithms where both CUDA and OpenACC versions have been implemented. The default value is CUDA. Value will be overwritten by environment variable GPU_PACKAGE.