From: Sebastian Kehl <sebastian.kehl@mpcdf.mpg.de>
Date: Fri, 24 Sep 2021 16:14:14 +0000 (+0200)
Subject: Fix port of gapsys-LJ to simd.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=45bca68776a4eafd3bcf064118335218e3249397;p=alexxy%2Fgromacs.git

Fix port of gapsys-LJ to simd.
---

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
index 41bcedc058..e9f138e572 100644
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
@@ -571,10 +571,6 @@ static void nb_free_energy_kernel(const t_nblist&
                             {
                                 /* 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
                             {
diff --git a/src/gromacs/gmxlib/nonbonded/nb_softcore.h b/src/gromacs/gmxlib/nonbonded/nb_softcore.h
index 2fc4754cc2..8bd817cbfb 100644
--- a/src/gromacs/gmxlib/nonbonded/nb_softcore.h
+++ b/src/gromacs/gmxlib/nonbonded/nb_softcore.h
@@ -250,9 +250,9 @@ static inline void lennardJonesQuadraticPotential(const RealType c6,
                                 * ((6.5_real * rInv14C - rInv8C) - (13 * rInv13C - 2. * rInv7C)
                                    + (6.5_real * rInv12C - rInv6C));
 
-            *potential = *potential
-                         + gmx::selectByMask(((c12s * repulsionShift) - (c6s * dispersionShift)),
-                                             computeValues);
+            potentialQuad = potentialQuad
+                             + gmx::selectByMask(((c12s * repulsionShift) - (c6s * dispersionShift)),
+                                                 computeValues);
             *force     = gmx::blend(*force, forceQuad, computeValues);
             *potential = gmx::blend(*potential, potentialQuad, computeValues);
             *dvdl      = *dvdl + gmx::selectByMask(dvdlQuad, computeValues);
diff --git a/src/gromacs/listed_forces/pairs.cpp b/src/gromacs/listed_forces/pairs.cpp
index 59fb748c55..8e267f23b7 100644
--- a/src/gromacs/listed_forces/pairs.cpp
+++ b/src/gromacs/listed_forces/pairs.cpp
@@ -250,11 +250,6 @@ static real free_energy_evaluate_single(real
                  * Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5.
                  */
                 sigma6VdWGapsys[i] = half * c12[i] / c6[i];
-                if (sigma6VdWGapsys[i]
-                    < scParams.sigma6VdWGapsys) /* for disappearing coul and vdw with soft core at the same time */
-                {
-                    sigma6VdWGapsys[i] = scParams.sigma6VdWGapsys;
-                }
             }
             else
             {