There are several requirements for a CPU-GPU version of MOPAC. These are:
computer must have
a NVIDIA GPU Card installed. This card needs to have a Compute
Capability equal or superior to 2.0. To check if your GPU is supported, go
Toolkit must be installed.
the CUDA toolkit is not installed, go to
and download and install it.
MOPAC2016 was written using CUDA-5.5. If a higher version of CUDA, e.g., CUDA-6.5 or CUDA-7, is already installed, then, for Linux systems, download http://openmopac.net/Linux_mopac_cuda_5.5_libs.zip, and for Windows systems, http://openmopac.net/Windows_mopac_cuda_5.5_libs.zip. Follow the instructions in README.txt. This will allow MOPAC to run using local CUDA-5.5 libraries.
(Usually /usr/local/cuda-5.5 is the default CUDA_TOOLKIT_INSTALLATION_PATH.)
number of threads used in your MOPAC2016 can be defined using
The operating system must
When these requirements have been met, install the CPU-GPU version of MOPAC. During testing, be aware that GPU will not be used on systems of less than 100 atoms. Such systems will be run without using the GPU.