Fix random fpe errors by proper initialization.

diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
index 3d51e98bd88468b131c75e8826acbbefb6d811bc..686dd7d916fcb8e5ec9df8a9cf93112606668a22 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
@@ -229,13 +229,16 @@ class ForcerecHelper
 public:
     ForcerecHelper()
     {
-        fepVals_.sc_alpha         = 0.3;
-        fepVals_.sc_power         = 1;
-        fepVals_.sc_r_power       = 6.0;
-        fepVals_.sc_sigma         = 0.3;
-        fepVals_.sc_sigma_min     = 0.3;
-        fepVals_.bScCoul          = true;
-        fepVals_.softcoreFunction = SoftcoreType::Beutler;
+        fepVals_.sc_alpha                = 0.3;
+        fepVals_.sc_power                = 1;
+        fepVals_.sc_r_power              = 6.0;
+        fepVals_.sc_sigma                = 0.3;
+        fepVals_.sc_sigma_min            = 0.3;
+        fepVals_.bScCoul                 = true;
+        fepVals_.scScaleLinpointLJGapsys = 0.3;
+        fepVals_.scScaleLinpointQGapsys  = 0.3;
+        fepVals_.scSigmaLJGapsys         = 0.3;
+        fepVals_.softcoreFunction        = SoftcoreType::Beutler;
     }
 
     //! initialize data structure to construct forcerec

diff --git a/src/gromacs/listed_forces/tests/pairs.cpp b/src/gromacs/listed_forces/tests/pairs.cpp
index bc5efc5e463314503d63d328c4e6ffcd48a4c1a9..f80402cf6cc85f5660a8f6cf4a9670d4d1ecc776 100644 (file)
--- a/src/gromacs/listed_forces/tests/pairs.cpp
+++ b/src/gromacs/listed_forces/tests/pairs.cpp
@@ -163,13 +163,16 @@ class ForcerecHelper
 public:
     ForcerecHelper()
     {
-        fepVals_.sc_alpha         = 0.3;
-        fepVals_.sc_power         = 1;
-        fepVals_.sc_r_power       = 6.0;
-        fepVals_.sc_sigma         = 0.3;
-        fepVals_.sc_sigma_min     = 0.3;
-        fepVals_.bScCoul          = true;
-        fepVals_.softcoreFunction = SoftcoreType::Beutler;
+        fepVals_.sc_alpha                = 0.3;
+        fepVals_.sc_power                = 1;
+        fepVals_.sc_r_power              = 6.0;
+        fepVals_.sc_sigma                = 0.3;
+        fepVals_.sc_sigma_min            = 0.3;
+        fepVals_.bScCoul                 = true;
+        fepVals_.scScaleLinpointLJGapsys = 0.3;
+        fepVals_.scScaleLinpointQGapsys  = 0.3;
+        fepVals_.scSigmaLJGapsys         = 0.3;
+        fepVals_.softcoreFunction        = SoftcoreType::Beutler;
 
         fr_.ic = std::make_unique<interaction_const_t>();
         // set data in ic