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Unverified Commit d82bfb62 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Wait a little longer before deciding long range correction won't converge (#3280)

parent 833817ca
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Showing with 6 additions and 4 deletions
openmmapi/src/CustomNonbondedForceImpl.cpp
View file @ d82bfb62
...@@ -338,9 +338,10 @@ double CustomNonbondedForceImpl::integrateInteraction(Lepton::CompiledExpression ...@@ -338,9 +338,10 @@ double CustomNonbondedForceImpl::integrateInteraction(Lepton::CompiledExpression
newSum += expression.evaluate()*r2*r2; newSum += expression.evaluate()*r2*r2;
} }
sum = newSum/numPoints + oldSum/3; sum = newSum/numPoints + oldSum/3;
if (iteration > 2 && (fabs((sum-oldSum)/sum) < 1e-5 || sum == 0)) double relativeChange = fabs((sum-oldSum)/sum);
if (iteration > 2 && (relativeChange < 1e-5 || sum == 0))
break; break;
if (iteration == 8) if (iteration == 10 || (iteration > 7 && relativeChange > 1e-3))
throw OpenMMException("CustomNonbondedForce: Long range correction did not converge. Does the energy go to 0 faster than 1/r^2?"); throw OpenMMException("CustomNonbondedForce: Long range correction did not converge. Does the energy go to 0 faster than 1/r^2?");
numPoints *= 3; numPoints *= 3;
} }
...@@ -365,9 +366,10 @@ double CustomNonbondedForceImpl::integrateInteraction(Lepton::CompiledExpression ...@@ -365,9 +366,10 @@ double CustomNonbondedForceImpl::integrateInteraction(Lepton::CompiledExpression
newSum += switchValue*expression.evaluate()*r*r; newSum += switchValue*expression.evaluate()*r*r;
} }
sum2 = newSum/numPoints + oldSum/3; sum2 = newSum/numPoints + oldSum/3;
if (iteration > 2 && (fabs((sum2-oldSum)/sum2) < 1e-5 || sum2 == 0)) double relativeChange = fabs((sum2-oldSum)/sum2);
if (iteration > 2 && (relativeChange < 1e-5 || sum2 == 0))
break; break;
if (iteration == 8) if (iteration == 10 || (iteration > 7 && relativeChange > 1e-3))
throw OpenMMException("CustomNonbondedForce: Long range correction did not converge. Is the energy finite everywhere in the switching interval?"); throw OpenMMException("CustomNonbondedForce: Long range correction did not converge. Is the energy finite everywhere in the switching interval?");
numPoints *= 3; numPoints *= 3;
} }
......
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