Option to run NAMD regtests in GPU-resident mode #559
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This is not so much "ready for review" as ready for suggestions and improvements to make it final and merge it. |
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I'm good with the fix in the Tcl script, but would prefer if |
using the option CUDASOAintegrate in NAMD3 This is controlled by the new script option -gpu, via the environment variable NAMD_CUDASOA. This required disabling zeroMomentum and tclForces.
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I implemented the change I mentioned. Approve or revert depending on your preference and then merge? |
also, fix small mixup in comment
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Seems like my commit is not showing up, but yours has the same change. |
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using the option CUDASOAintegrate in NAMD3
This is controlled by the new script option -gpu, via the environment variable NAMD_CUDASOA.
This required disabling zeroMomentum and tclForces.
For now, only the tests using the common NAMD script are affected. Many of the other tests could use it as well.