Disable incompatible CUDA kernels 29/4429/1
authorDavid <dhardy@ks.uiuc.edu>
Wed, 1 Aug 2018 22:06:55 +0000 (17:06 -0500)
committerDavid <dhardy@ks.uiuc.edu>
Wed, 1 Aug 2018 22:06:55 +0000 (17:06 -0500)
commit084ceda88b7458af54a87dcd0a93964c303957ab
treefed1a4f06226cfe05d0c487f8c5fa4880e00506a
parentec802000887f3453922cc92ecc3ab9ebded153f7
Disable incompatible CUDA kernels

Automatically disable particular CUDA kernels that are incompatible with
certain simulation options.  Specifically, disable CUDA bonds for Drude,
disable CUDA dihedrals and crossterms for accelMDdihe and accelMDdual,
and disable PMECUDA for REST2.  This action is controlled by
undocumented SimParameter useCUDAdisable, defaulting to TRUE to enable
the disabling.

Tested successfully for REST2 test system, Drude water and decane
systems, and accelMD applied to ApoA1.

Change-Id: I380a5a2bfadeb0ba2a791b2c7c29cdad66405cab
src/SimParameters.C
src/SimParameters.h