QMCPACK is developed for large-scale high-performance computing systems. We update the status of QMCPACK on the HPC systems the developers have access to and share experiences in dealing with some quirkiness of each system.
In general, the quickest way to build and use QMCPACK is to use a toolchain file for each system. They are available in config directory with the distribution. Current list includes
Feel free to make a local copy in build directory and modify it for your environment. For each platform, only the paths to the external libraries have to be modified. Where the toolchain file is located is not important.
To customize or create a toolchain file, see Using cmake toolchain file.
Setting the number of walkers and samples can be tricky with parallel runs. The basic rule is at least one walker per thread. See Setting samples to learn how to control QMC runs.