Tune sorting threshold in Coulomb PME (v3.1)

ee4ca894 · one · 33ae1570 · ee4ca894
Commit ee4ca894 authored Apr 16, 2026 by one
Show whitespace changes
Inline Side-by-side

Showing with 1 addition and 1 deletion

platforms/common/src/CommonCalcNonbondedForce.cpp platforms/common/src/CommonCalcNonbondedForce.cpp +1 -1

No files found.
--- a/platforms/common/src/CommonCalcNonbondedForce.cpp
+++ b/platforms/common/src/CommonCalcNonbondedForce.cpp
@@ -962,7 +962,7 @@ double CommonCalcNonbondedForceKernel::execute(ContextImpl& context, bool includ
        // Execute the reciprocal space kernels.

        if (hasCoulomb) {
-            if (stepsToSort <= 0 || doLJPME || cc.getNumAtoms() > 15000) {
+            if (stepsToSort <= 0 || doLJPME) {
                setPeriodicBoxArgs(cc, pmeGridIndexKernel, 2);
                if (cc.getUseDoublePrecision()) {
                    pmeGridIndexKernel->setArg(7, recipBoxVectors[0]);