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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -87,6 +87,7 @@ sampler = GCMCSampler(
8787 temperature = " 298 K" ,
8888 num_ghost_waters = 50 ,
8989 bulk_sampling_probability = 0.1 ,
90+ platform = " auto" ,
9091 log_level = " info" ,
9192)
9293```
@@ -99,6 +100,11 @@ a total of `num_attempts` random insertion and deletion attempts, with
99100sampling move, i.e. performing attempts within the entire simulation box,
100101rather than just within the GCMC sphere.
101102
103+ The GPU platform is controlled via the ` platform ` argument, which can be set to
104+ ` "cuda" ` , ` "opencl" ` or ` "auto" ` (default). When set to ` "auto" ` , ` loch ` will
105+ attempt to use the CUDA platform first, falling back to OpenCL if CUDA is not
106+ available.
107+
1021083 ) Get the GCMC system:
103109
104110In order to perform a simulation we need to get back the GCMC system, which
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