gridValuesMagnitude = std::max(std::fabs(point.second.im), gridValuesMagnitude);
}
// Spline moduli participate 3 times in the computation; 2 is an additional factor for SIMD exp() precision
- gmx_uint64_t gridUlpToleranceFactor = DIM * 2;
+ uint64_t gridUlpToleranceFactor = DIM * 2;
if (method == PmeSolveAlgorithm::LennardJones)
{
// Lennard Jones is more complex and also uses erfc(), relax more
gridUlpToleranceFactor *= 2;
}
- const gmx_uint64_t splineModuliDoublePrecisionUlps
+ const uint64_t splineModuliDoublePrecisionUlps
= getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
auto gridTolerance
= relativeToleranceAsPrecisionDependentUlp(gridValuesMagnitude,
/* Energy */
double energyMagnitude = 10.0;
// TODO This factor is arbitrary, do a proper error-propagation analysis
- gmx_uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
+ uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
auto energyTolerance
= relativeToleranceAsPrecisionDependentUlp(energyMagnitude,
energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
/* Virial */
double virialMagnitude = 1000.0;
// TODO This factor is arbitrary, do a proper error-propagation analysis
- gmx_uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
+ uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
auto virialTolerance
= relativeToleranceAsPrecisionDependentUlp(virialMagnitude,
virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,