#pragma omp parallel for num_threads(pme->nthread) schedule(static)
for (int thread = 0; thread < pme->nthread; thread++)
{
- solve_pme_yzx(pme, cfftgrid, pme->boxVolume, computeEnergyAndVirial,
- pme->nthread, thread);
+ solve_pme_yzx(pme, cfftgrid, pme->boxVolume, computeEnergyAndVirial, pme->nthread, thread);
}
wallcycle_stop(wcycle, ewcPME_SOLVE_MIXED_MODE);
}
pme_gpu_update_timings(pme->gpu);
// There's no support for computing energy without virial, or vice versa
const bool computeEnergyAndVirial = stepWork.computeEnergy || stepWork.computeVirial;
- PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial,
- pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
+ PmeOutput output = pme_gpu_getOutput(
+ *pme, computeEnergyAndVirial, pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
GMX_ASSERT(pme->gpu->settings.useGpuForceReduction == !output.haveForceOutput_,
pme_gpu_synchronize(pme->gpu);
}
- PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial,
- pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
+ PmeOutput output = pme_gpu_getOutput(
+ *pme, computeEnergyAndVirial, pme->gpu->common->ngrids > 1 ? lambdaQ : 1.0);
wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
return output;
}