Restore call to updateContextState() (#4754)

12191c31 · Peter Eastman · GitHub · 87810125 · 12191c31
Unverified Commit 12191c31 authored Dec 17, 2024 by Peter Eastman Committed by GitHub Dec 17, 2024
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openmmapi/src/NoseHooverIntegrator.cpp openmmapi/src/NoseHooverIntegrator.cpp +1 -0

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--- a/openmmapi/src/NoseHooverIntegrator.cpp
+++ b/openmmapi/src/NoseHooverIntegrator.cpp
@@ -359,6 +359,7 @@ void NoseHooverIntegrator::step(int steps) {
    if (context == NULL)
        throw OpenMMException("This Integrator is not bound to a context!");
    for (int i = 0; i < steps; ++i) {
+        context->updateContextState();
        context->calcForcesAndEnergy(true, false, getIntegrationForceGroups());
        kernel.getAs<IntegrateNoseHooverStepKernel>().execute(*context, *this);
    }