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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1653 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-20 15:32:33 +00:00
parent 08e197abc7
commit 4b237db3de
26 changed files with 122 additions and 100 deletions
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8
src/fix_npt.cpp
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@ -401,7 +401,7 @@ void FixNPT::initial_integrate(int vflag)
v[i][0] = v[i][0]*factor[0] + dtfm*f[i][0];
v[i][1] = v[i][1]*factor[1] + dtfm*f[i][1];
v[i][2] = v[i][2]*factor[2] + dtfm*f[i][2];
temperature->restore_bias(v[i]);
temperature->restore_bias(i,v[i]);
}
}
}
@ -464,7 +464,7 @@ void FixNPT::final_integrate()
v[i][0] = (v[i][0] + dtfm*f[i][0]) * factor[0];
v[i][1] = (v[i][1] + dtfm*f[i][1]) * factor[1];
v[i][2] = (v[i][2] + dtfm*f[i][2]) * factor[2];
temperature->restore_bias(v[i]);
temperature->restore_bias(i,v[i]);
}
}
}
@ -608,7 +608,7 @@ void FixNPT::initial_integrate_respa(int vflag, int ilevel, int flag)
v[i][0] += dtfm*f[i][0];
v[i][1] += dtfm*f[i][1];
v[i][2] += dtfm*f[i][2];
temperature->restore_bias(v[i]);
temperature->restore_bias(i,v[i]);
}
}
}
@ -673,7 +673,7 @@ void FixNPT::final_integrate_respa(int ilevel)
v[i][0] += dtfm*f[i][0];
v[i][1] += dtfm*f[i][1];
v[i][2] += dtfm*f[i][2];
temperature->restore_bias(v[i]);
temperature->restore_bias(i,v[i]);
}
}
}