gmx::ArrayRef<const int> shift = nlist.shift;
gmx::ArrayRef<const int> gid = nlist.gid;
- const real lambda_coul = lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)];
- const real lambda_vdw = lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)];
- const auto& scParams = *ic.softCoreParameters;
- const real gmx_unused alpha_coul = scParams.alphaCoulomb;
- const real gmx_unused alpha_vdw = scParams.alphaVdw;
- const real lam_power = scParams.lambdaPower;
- const real gmx_unused sigma6_def = scParams.sigma6WithInvalidSigma;
- const real gmx_unused sigma6_min = scParams.sigma6Minimum;
+ const real lambda_coul = lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)];
+ const real lambda_vdw = lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)];
+
+ // Extract softcore parameters
+ const auto& scParams = *ic.softCoreParameters;
+ const real lam_power = scParams.lambdaPower;
+ const real gmx_unused alpha_coul = scParams.alphaCoulomb;
+ const real gmx_unused alpha_vdw = scParams.alphaVdw;
+ const real gmx_unused sigma6_def = scParams.sigma6WithInvalidSigma;
+ const real gmx_unused sigma6_min = scParams.sigma6Minimum;
+
+ const real gmx_unused scaleLinpointCoulGapsys = scParams.scaleLinpointCoulGapsys;
+ const real gmx_unused scaleLinpointVdWGapsys = scParams.scaleLinpointVdWGapsys;
+ const real gmx_unused sigma6VdWGapsys = scParams.sigma6VdWGapsys;
+
const bool gmx_unused doShiftForces = ((flags & GMX_NONBONDED_DO_SHIFTFORCE) != 0);
const bool doPotential = ((flags & GMX_NONBONDED_DO_POTENTIAL) != 0);
alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadSigma6[NSTATES][DataTypes::simdRealWidth];
alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadAlphaVdwEff[DataTypes::simdRealWidth];
alignas(GMX_SIMD_ALIGNMENT) real gmx_unused preloadAlphaCoulEff[DataTypes::simdRealWidth];
+ alignas(GMX_SIMD_ALIGNMENT)
+ real gmx_unused preloadScaleLinpointVdWGapsys[DataTypes::simdRealWidth];
+ alignas(GMX_SIMD_ALIGNMENT)
+ real gmx_unused preloadScaleLinpointCoulGapsys[DataTypes::simdRealWidth];
+ alignas(GMX_SIMD_ALIGNMENT)
+ real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth];
alignas(GMX_SIMD_ALIGNMENT) real preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth];
#else
real preloadPairIsValid[DataTypes::simdRealWidth];
real gmx_unused preloadSigma6[NSTATES][DataTypes::simdRealWidth];
real gmx_unused preloadAlphaVdwEff[DataTypes::simdRealWidth];
real gmx_unused preloadAlphaCoulEff[DataTypes::simdRealWidth];
+ real gmx_unused preloadScaleLinpointVdWGapsys[DataTypes::simdRealWidth];
+ real gmx_unused preloadScaleLinpointCoulGapsys[DataTypes::simdRealWidth];
+ real gmx_unused preloadSigma6VdWGapsys[NSTATES][DataTypes::simdRealWidth];
real preloadLjPmeC6Grid[NSTATES][DataTypes::simdRealWidth];
#endif
for (int s = 0; s < DataTypes::simdRealWidth; s++)
{
preloadLjPmeC6Grid[i][s] = 0;
}
- if constexpr (softcoreType == KernelSoftcoreType::Beutler
- || softcoreType == KernelSoftcoreType::Gapsys)
+ if constexpr (softcoreType == KernelSoftcoreType::Beutler)
{
const real c6 = nbfp[2 * typeIndices[i][s]];
const real c12 = nbfp[2 * typeIndices[i][s] + 1];
preloadSigma6[i][s] = sigma6_def;
}
}
+ if constexpr (softcoreType == KernelSoftcoreType::Gapsys)
+ {
+ const real c6 = nbfp[2 * typeIndices[i][s]];
+ const real c12 = nbfp[2 * typeIndices[i][s] + 1];
+ if (c6 > 0 && c12 > 0)
+ {
+ /* c12 is stored scaled with 12.0 and c6 is scaled with 6.0 - correct for this */
+ preloadSigma6VdWGapsys[i][s] = 0.5_real * c12 / c6;
+ if (preloadSigma6VdWGapsys[i][s] < sigma6VdWGapsys)
+ {
+ preloadSigma6VdWGapsys[i][s] = sigma6VdWGapsys;
+ }
+ }
+ else
+ {
+ preloadSigma6VdWGapsys[i][s] = sigma6VdWGapsys;
+ }
+ }
}
- if constexpr (softcoreType == KernelSoftcoreType::Beutler
- || softcoreType == KernelSoftcoreType::Gapsys)
+ if constexpr (softcoreType == KernelSoftcoreType::Beutler)
{
/* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
const real c12A = nbfp[2 * typeIndices[STATE_A][s] + 1];
}
else
{
- if constexpr (softcoreType == KernelSoftcoreType::Beutler)
- {
- preloadAlphaVdwEff[s] = alpha_vdw;
- preloadAlphaCoulEff[s] = alpha_coul;
- }
- else if constexpr (softcoreType == KernelSoftcoreType::Gapsys)
- {
- preloadAlphaVdwEff[s] = alpha_vdw;
- preloadAlphaCoulEff[s] = gmx::sixthroot(sigma6_def);
- }
+ preloadAlphaVdwEff[s] = alpha_vdw;
+ preloadAlphaCoulEff[s] = alpha_coul;
+ }
+ }
+ if constexpr (softcoreType == KernelSoftcoreType::Gapsys)
+ {
+ /* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
+ const real c12A = nbfp[2 * typeIndices[STATE_A][s] + 1];
+ const real c12B = nbfp[2 * typeIndices[STATE_B][s] + 1];
+ if (c12A > 0 && c12B > 0)
+ {
+ preloadScaleLinpointVdWGapsys[s] = 0;
+ preloadScaleLinpointCoulGapsys[s] = 0;
+ }
+ else
+ {
+ preloadScaleLinpointVdWGapsys[s] = scaleLinpointVdWGapsys;
+ preloadScaleLinpointCoulGapsys[s] = scaleLinpointCoulGapsys;
}
}
}
else
{
- preloadJnr[s] = jjnr[k];
- preloadPairIsValid[s] = false;
- preloadPairIncluded[s] = false;
- preloadAlphaVdwEff[s] = 0;
- preloadAlphaCoulEff[s] = 0;
+ preloadJnr[s] = jjnr[k];
+ preloadPairIsValid[s] = false;
+ preloadPairIncluded[s] = false;
+ preloadAlphaVdwEff[s] = 0;
+ preloadAlphaCoulEff[s] = 0;
+ preloadScaleLinpointVdWGapsys[s] = 0;
+ preloadScaleLinpointCoulGapsys[s] = 0;
for (int i = 0; i < NSTATES; i++)
{
- typeIndices[STATE_A][s] = ntiA + typeA[jjnr[k]];
- typeIndices[STATE_B][s] = ntiB + typeB[jjnr[k]];
- preloadLjPmeC6Grid[i][s] = 0;
- preloadQq[i][s] = 0;
- preloadSigma6[i][s] = 0;
+ typeIndices[STATE_A][s] = ntiA + typeA[jjnr[k]];
+ typeIndices[STATE_B][s] = ntiB + typeB[jjnr[k]];
+ preloadLjPmeC6Grid[i][s] = 0;
+ preloadQq[i][s] = 0;
+ preloadSigma6[i][s] = 0;
+ preloadSigma6VdWGapsys[i][s] = 0;
}
}
}
RealType gmx_unused ljPmeC6Grid[NSTATES];
RealType gmx_unused alphaVdwEff;
RealType gmx_unused alphaCoulEff;
+ RealType gmx_unused scaleLinpointVdWGapsysEff;
+ RealType gmx_unused scaleLinpointCoulGapsysEff;
+ RealType gmx_unused sigmaVdWGapsysEff[NSTATES];
for (int i = 0; i < NSTATES; i++)
{
gmx::gatherLoadTranspose<2>(nbfp.data(), typeIndices[i], &c6[i], &c12[i]);
qq[i] = gmx::load<RealType>(preloadQq[i]);
ljPmeC6Grid[i] = gmx::load<RealType>(preloadLjPmeC6Grid[i]);
- if constexpr (softcoreType == KernelSoftcoreType::Beutler
- || softcoreType == KernelSoftcoreType::Gapsys)
+ if constexpr (softcoreType == KernelSoftcoreType::Beutler)
{
sigma6[i] = gmx::load<RealType>(preloadSigma6[i]);
}
+ if constexpr (softcoreType == KernelSoftcoreType::Gapsys)
+ {
+ sigmaVdWGapsysEff[i] = gmx::load<RealType>(preloadSigma6VdWGapsys[i]);
+ }
}
- if constexpr (softcoreType == KernelSoftcoreType::Beutler
- || softcoreType == KernelSoftcoreType::Gapsys)
+ if constexpr (softcoreType == KernelSoftcoreType::Beutler)
{
alphaVdwEff = gmx::load<RealType>(preloadAlphaVdwEff);
alphaCoulEff = gmx::load<RealType>(preloadAlphaCoulEff);
}
+ if constexpr (softcoreType == KernelSoftcoreType::Gapsys)
+ {
+ scaleLinpointVdWGapsysEff = gmx::load<RealType>(preloadScaleLinpointVdWGapsys);
+ scaleLinpointCoulGapsysEff = gmx::load<RealType>(preloadScaleLinpointCoulGapsys);
+ }
// Avoid overflow of r^-12 at distances near zero
rSq = gmx::max(rSq, minDistanceSquared);
rCutoffCoul,
LFC[i],
DLF[i],
- alphaCoulEff,
+ scaleLinpointCoulGapsysEff,
sh_ewald,
&fScalC[i],
&vCoul[i],
rCutoffCoul,
LFC[i],
DLF[i],
- alphaCoulEff,
+ scaleLinpointCoulGapsysEff,
krf,
crf,
&fScalC[i],
rSq,
LFV[i],
DLF[i],
- sigma6[i],
- alphaVdwEff,
+ sigmaVdWGapsysEff[i],
+ scaleLinpointVdWGapsysEff,
repulsionShift,
dispersionShift,
&fScalV[i],
const bool useSimd,
const interaction_const_t& ic)
{
- if (ic.softCoreParameters->alphaCoulomb == 0 && ic.softCoreParameters->alphaVdw == 0)
- {
- return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::None>(
- scLambdasOrAlphasDiffer,
- vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald,
- vdwModifierIsPotSwitch,
- computeForces,
- useSimd));
- }
- else
+ const auto& scParams = *ic.softCoreParameters;
+ if (scParams.softcoreType == SoftcoreType::Beutler)
{
- if (ic.softCoreParameters->softcoreType == SoftcoreType::Beutler)
+ if (scParams.alphaCoulomb == 0 && scParams.alphaVdw == 0)
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::Beutler>(
+ return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::None>(
scLambdasOrAlphasDiffer,
vdwInteractionTypeIsEwald,
elecInteractionTypeIsEwald,
computeForces,
useSimd));
}
- else
+ return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::Beutler>(
+ scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ computeForces,
+ useSimd));
+ }
+ else // Gapsys
+ {
+ if (scParams.scaleLinpointCoulGapsys == 0 && scParams.scaleLinpointVdWGapsys == 0)
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::Gapsys>(
+ return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::None>(
scLambdasOrAlphasDiffer,
vdwInteractionTypeIsEwald,
elecInteractionTypeIsEwald,
computeForces,
useSimd));
}
+ return (dispatchKernelOnScLambdasOrAlphasDifference<KernelSoftcoreType::Gapsys>(
+ scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ computeForces,
+ useSimd));
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff