diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index d755c12046..c97b151e1e 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -711,7 +711,6 @@ void FixNH::initial_integrate(int vflag) void FixNH::final_integrate() { - nve_v(); if (pstat_flag) nh_v_press(); @@ -731,11 +730,9 @@ void FixNH::final_integrate() if (pstat_flag) nh_omega_dot(); // update eta_dot - - if (tstat_flag) nhc_temp_integrate(); - // update eta_press_dot + if (tstat_flag) nhc_temp_integrate(); if (pstat_flag && mpchain) nhc_press_integrate(); } @@ -812,8 +809,8 @@ void FixNH::initial_integrate_respa(int vflag, int ilevel, int iloop) // if barostat, redo KSpace coeffs at outermost level, // since volume has changed - if (ilevel == nlevels_respa-1 && kspace_flag && pstat_flag) force->kspace->setup(); - + if (ilevel == nlevels_respa-1 && kspace_flag && pstat_flag) + force->kspace->setup(); } /* ---------------------------------------------------------------------- */ @@ -1182,15 +1179,15 @@ double FixNH::compute_scalar() energy += kt * eta[ich] + 0.5*eta_mass[ich]*eta_dot[ich]*eta_dot[ich]; } - if (pstat_flag) { - // barostat energy is equivalent to Eq. (8) in - // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 - // Sum(0.5*p_omega^2/W + P*V), - // where N = natoms - // p_omega = W*omega_dot - // W = N*k*T/p_freq^2 - // sum is over barostatted dimensions + // barostat energy is equivalent to Eq. (8) in + // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 + // Sum(0.5*p_omega^2/W + P*V), + // where N = natoms + // p_omega = W*omega_dot + // W = N*k*T/p_freq^2 + // sum is over barostatted dimensions + if (pstat_flag) { for (i = 0; i < 3; i++) if (p_flag[i]) energy += 0.5*omega_dot[i]*omega_dot[i]*omega_mass[i] +