* using CUDA, including class initialization, data-structures management
* and GPU kernel.
*
- * \note Management of periodic boundary should be unified with SETTLE and
- * removed from here.
* \todo Reconsider naming, i.e. "cuda" suffics should be changed to "gpu".
*
* \author Artem Zhmurov <zhmurov@gmail.com>
float3* d_v,
const real invdt,
const bool computeVirial,
- tensor virialScaled)
+ tensor virialScaled,
+ const PbcAiuc pbcAiuc)
{
ensureNoPendingCudaError("In CUDA version of LINCS");
}
config.stream = commandStream_;
+ kernelParams_.pbcAiuc = pbcAiuc;
+
const auto kernelArgs =
prepareGpuKernelArguments(kernelPtr, config, &kernelParams_, &d_x, &d_xp, &d_v, &invdt);
GpuApiCallBehavior::Sync, nullptr);
}
-void LincsCuda::setPbc(const t_pbc* pbc)
-{
- setPbcAiuc(pbc->ndim_ePBC, pbc->box, &kernelParams_.pbcAiuc);
-}
-
} // namespace gmx