ICODE-ADC/lammps
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changes requested by @sjplimp

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This commit is contained in:
Axel Kohlmeyer
2017-07-05 15:03:58 -04:00
parent ea4f16bd79
commit f1088a5003
1 changed files with 2 additions and 2 deletions
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4
src/SHOCK/fix_msst.cpp
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@ -468,7 +468,7 @@ void FixMSST::initial_integrate(int vflag)
// must convert energy to mv^2 units
if (dftb) {
TS_dftb = fix_external->compute_vector(1);
TS_dftb = fix_external->compute_vector(0);
TS = force->ftm2v*TS_dftb;
if (update->ntimestep == 1) T0S0 = TS;
} else {
@ -686,7 +686,7 @@ void FixMSST::final_integrate()
// must convert energy to mv^2 units
if (dftb) {
TS_dftb = fix_external->compute_vector(1);
TS_dftb = fix_external->compute_vector(0);
TS = force->ftm2v*TS_dftb;
} else TS = 0.0;