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@atillack atillack released this 24 Aug 14:42
· 130 commits to develop since this release
v1.5
99f602c

This release contains major feature updates and code optimizations:

  • Multi-GPU support with automatic detection of devices (both Cuda and OpenCL). Requires compilation with OVERLAP=ON to parallelize running on multiple GPUs. During parallel execution, load balancing is achieved by each waiting thread grabbing the next available GPU. GPUs to run on can be chosen individually with the --device, -D argument, i.e. -D 1,3,5, or all available GPUs can be used with -D all.
  • Ability to use multiple ligand pdbqt files with the --filelist, -B argument (as an alternative to the file list file) to dock all ligands with the specified grid maps, flex res, and other settings (example: autodock_gpu_128wi -M receptor.maps.fld -B ligands*.pdbqt)
  • Major speedups for both setup and processing (each about 2-3x)
  • Grid maps are now read precisely once for any number of fld files in a file list and there is no more limit to their number. This was achieved by unifying the grid map code and moving every grid related memory back into the grid data structure.
  • Rewrite of the pdbqt (ligand and flex res) and grid map reading code to optimize file IO. Now, each pdbqt is only read once and not four times - so this should help in IO-limited situations ...
  • Implemented full fld file parsing for the respective atom types and their associated map files.
  • Added adgpu_analysis tool that can also be compiled when no DEVICE (and hence no Cuda or OpenCL) is specified during compilation to have --xml2dlg functionality without needing an accelerator framework.
  • Reference ligand energy output (of either input ligand pose or reference ligand) with --rlige 1 has been extended to full dlg-style energy output and is also added to reference ligand output in dlg output.
  • Contact analysis output now is also added to reference (--xraylfile) as well input ligand output in dlg when specified
  • Added ability to specify reference (xray) ligand in filelist format: lines ending in .pdbqt* (note the * at the end) are now interpreted as the reference ligand for successively specified ligands
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