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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11419 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-31 22:39:42 +00:00
parent 7cb21d1cd9
commit 47f42c2a55
2 changed files with 6 additions and 4 deletions
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3
src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
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@ -240,7 +240,8 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr)
pm.denom_vdw; pm.denom_vdw;
switch2 = 12.0*rsq * (pm.cut_outersq-rsq) * switch2 = 12.0*rsq * (pm.cut_outersq-rsq) *
(rsq-pm.cut_innersq) / pm.denom_vdw; (rsq-pm.cut_innersq) / pm.denom_vdw;
force_kernel = force_kernel*switch1 + eng_lj*switch2; force_kernel = force_kernel*switch1 + eng_lj*switch2/rsq;
force_angle *= switch1;
eng_lj *= switch1; eng_lj *= switch1;
} }

3
src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
View File

@ -239,7 +239,8 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr)
pm.denom_vdw; pm.denom_vdw;
switch2 = 12.0*rsq * (pm.cut_outersq-rsq) * switch2 = 12.0*rsq * (pm.cut_outersq-rsq) *
(rsq-pm.cut_innersq) / pm.denom_vdw; (rsq-pm.cut_innersq) / pm.denom_vdw;
force_kernel = force_kernel*switch1 + eng_morse*switch2; force_kernel = force_kernel*switch1 + eng_morse*switch2/rsq;
force_angle *= switch1;
eng_morse *= switch1; eng_morse *= switch1;
} }