diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index e14660d9b84f90942633aa467d8abbdbdbe8de5d..cd4d6c0325f9d4173e265292fceef1a8e57d814b 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -469,7 +469,7 @@ void FixMSST::initial_integrate(int vflag) // must convert energy to mv^2 units if (dftb) { - TS_dftb = fix_external->compute_vector(0); + double TS_dftb = fix_external->compute_vector(0); TS = force->ftm2v*TS_dftb; if (update->ntimestep == 1) T0S0 = TS; } else { @@ -669,7 +669,7 @@ void FixMSST::final_integrate() { int i; double p_msst; // MSST driving pressure - double TS,TS_term,escale_term; + double TS_term,escale_term; // v update only for atoms in MSST group @@ -683,15 +683,7 @@ void FixMSST::final_integrate() int sd = direction; - // for DFTB, extract TS_dftb from fix external - // must convert energy to mv^2 units - - if (dftb) { - TS_dftb = fix_external->compute_vector(0); - TS = force->ftm2v*TS_dftb; - } else TS = 0.0; - - // compute etot + extra terms for conserved quantity + // compute etot + extra terms for conserved quantity double e_scale = compute_etotal() + compute_scalar(); diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index 450256bcab58fd088dae7e6564d7d6de1bb2fe26..5a88ba8c5419eb2da56f3c0fc19599446ce2f4fa 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -93,7 +93,6 @@ class FixMSST : public Fix { double beta; // Energy conservation scaling factor int maxold; // allocated size of old_velocity - double TS_dftb; // value needed from DFTB+ via fix external class FixExternal *fix_external; // ptr to fix external // functions