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make certain local virial storage is initialized

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This commit is contained in:
Axel Kohlmeyer
2024-08-23 00:02:59 -04:00
parent b28f18106c
commit f6d0d91e2b
8 changed files with 8 additions and 8 deletions
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2
src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp
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@ -120,7 +120,7 @@ void PairLJCutTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr)
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce;
double factor_coul,factor_lj;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2,xH1,xH2;

2
src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp
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@ -139,7 +139,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce;
double factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2,xH1,xH2;

2
src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp
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@ -127,7 +127,7 @@ void PairLJCutTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
double factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double denc, denlj, r4sig6;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2,xH1,xH2;

2
src/OPENMP/pair_lj_long_tip4p_long_omp.cpp
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@ -1614,7 +1614,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa;
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
dbl3_t x1,x2,xH1,xH2;
const auto * _noalias const x = (dbl3_t *) atom->x[0];

2
src/OPENMP/pair_tip4p_cut_omp.cpp
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@ -120,7 +120,7 @@ void PairTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr)
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul;
double r,rsq,r2inv,forcecoul,cforce;
double factor_coul;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2,xH1,xH2;

2
src/OPENMP/pair_tip4p_long_omp.cpp
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@ -139,7 +139,7 @@ void PairTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
double r,rsq,r2inv,forcecoul,cforce;
double factor_coul;
double grij,expm2,prefactor,t,erfc;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2,xH1,xH2;

2
src/OPENMP/pair_tip4p_long_soft_omp.cpp
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@ -124,7 +124,7 @@ void PairTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr)
double r,rsq,forcecoul,cforce;
double factor_coul,denc;
double grij,expm2,prefactor,t,erfc;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
dbl3_t x1,x2,xH1,xH2;

2
src/OPT/pair_lj_cut_tip4p_long_opt.cpp
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@ -107,7 +107,7 @@ void PairLJCutTIP4PLongOpt::eval()
double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce;
double factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double v[6];
double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
const double *x1,*x2,*xH1,*xH2;