const bool isTCouplingCompatibleWithModularSimulator =
(temperatureCoupling == "no" || temperatureCoupling == "v-rescale"
|| temperatureCoupling == "berendsen");
+ // GPU update is not compatible with modular simulator
+ const bool isGpuUpdateRequested = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr);
if (integrator == "md-vv" && pressureCoupling == "parrinello-rahman"
- && (isModularSimulatorExplicitlyDisabled || !isTCouplingCompatibleWithModularSimulator))
+ && (isModularSimulatorExplicitlyDisabled || !isTCouplingCompatibleWithModularSimulator
+ || isGpuUpdateRequested))
{
// Under md-vv, Parrinello-Rahman is only implemented for the modular simulator
return;