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Merge pull request #351 from timattox/USER-DPD_pair_exp6_bugfix 

USER-DPD: Possible uninitialized variable in pair_exp6_rx.cpp bugfix.
This commit is contained in:
sjplimp 2017-01-26 13:45:45 -07:00 committed by GitHub
parent caea8973a3 c8260af37c
commit a5ff35435a
1 changed files with 33 additions and 26 deletions
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9
src/USER-DPD/pair_exp6_rx.cpp
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@ -297,6 +297,13 @@ void PairExp6rx::compute(int eflag, int vflag)
rm21_ij = 0.5*(rm2_i + rm1_j); rm21_ij = 0.5*(rm2_i + rm1_j);
epsilon21_ij = sqrt(epsilon2_i*epsilon1_j); epsilon21_ij = sqrt(epsilon2_i*epsilon1_j);
evdwlOldEXP6_12 = 0.0;
evdwlOldEXP6_21 = 0.0;
evdwlEXP6_12 = 0.0;
evdwlEXP6_21 = 0.0;
fpairOldEXP6_12 = 0.0;
fpairOldEXP6_21 = 0.0;
if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){ if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){
if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0) if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0)
error->all(FLERR,"alpha_ij is 6.0 in pair exp6"); error->all(FLERR,"alpha_ij is 6.0 in pair exp6");
@ -459,6 +466,7 @@ void PairExp6rx::compute(int eflag, int vflag)
} else { } else {
evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut);
} }
}
// //
// Apply Mixing Rule to get the overall force for the CG pair // Apply Mixing Rule to get the overall force for the CG pair
@ -488,7 +496,6 @@ void PairExp6rx::compute(int eflag, int vflag)
} }
} }
} }
}
if (vflag_fdotr) virial_fdotr_compute(); if (vflag_fdotr) virial_fdotr_compute();
// Release the local parameter data. // Release the local parameter data.