Added flag to make only fix_nphug use constant eta_mass (a34506c4) · Commits · 郑智淋 / lammps

src/SHOCK/fix_nphug.cpp

+3 −1

Original line number	Diff line number	Diff line
		@@ -36,9 +36,11 @@ FixNPHug::FixNPHug(LAMMPS lmp, int narg, char *arg) :
		FixNH(lmp, narg, arg)
		{

		// Prevent eta_mass from being updated every timestep
		// Prevent masses from being updated every timestep

		eta_mass_flag = 0;
		omega_mass_flag = 0;
		etap_mass_flag = 0;

		// extend vector of base-class computes

src/fix_nh.cpp

+37 −11

Original line number	Diff line number	Diff line
		@@ -73,6 +73,8 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg)
		deviatoric_flag = 0;
		nreset_h0 = 0;
		eta_mass_flag = 1;
		omega_mass_flag = 0;
		etap_mass_flag = 0;

		// turn on tilt factor scaling, whenever applicable

		@@ -732,11 +734,6 @@ void FixNH::initial_integrate(int vflag)

		if (tstat_flag) {
		compute_temp_target();
		if (eta_mass_flag) {
		eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq);
		for (int ich = 1; ich < mtchain; ich++)
		eta_mass[ich] = boltz * t_target / (t_freq*t_freq);
		}
		nhc_temp_integrate();
		}

		@@ -833,11 +830,6 @@ void FixNH::initial_integrate_respa(int vflag, int ilevel, int iloop)

		if (tstat_flag) {
		compute_temp_target();
		if (eta_mass_flag) {
		eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq);
		for (int ich = 1; ich < mtchain; ich++)
		eta_mass[ich] = boltz * t_target / (t_freq*t_freq);
		}
		nhc_temp_integrate();
		}

		@@ -1597,8 +1589,16 @@ void FixNH::nhc_temp_integrate()
		{
		int ich;
		double expfac;

		double kecurrent = tdof * boltz * t_current;

		// Update masses, to preserve initial freq, if flag set

		if (eta_mass_flag) {
		eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq);
		for (int ich = 1; ich < mtchain; ich++)
		eta_mass[ich] = boltz * t_target / (t_freq*t_freq);
		}

		eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0];

		double ncfac = 1.0/nc_tchain;
		@@ -1658,6 +1658,32 @@ void FixNH::nhc_press_integrate()
		double kt = boltz * t_target;
		double lkt_press = kt;

		// Update masses, to preserve initial freq, if flag set

		if (omega_mass_flag) {
		double nkt = atom->natoms * kt;
		for (int i = 0; i < 3; i++)
		if (p_flag[i])
		omega_mass[i] = nkt/(p_freq[i]*p_freq[i]);

		if (pstyle == TRICLINIC) {
		for (int i = 3; i < 6; i++)
		if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]);
		}
		}

		if (etap_mass_flag) {
		if (mpchain) {
		etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max);
		for (int ich = 1; ich < mpchain; ich++)
		etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max);
		for (int ich = 1; ich < mpchain; ich++)
		etap_dotdot[ich] =
		(etap_mass[ich-1]etap_dot[ich-1]etap_dot[ich-1] -
		boltz * t_target) / etap_mass[ich];
		}
		}

		kecurrent = 0.0;
		for (i = 0; i < 3; i++)
		if (p_flag[i]) kecurrent += omega_mass[i]omega_dot[i]omega_dot[i];

src/fix_nh.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -105,6 +105,8 @@ class FixNH : public Fix {
		double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections

		int eta_mass_flag; // 1 if eta_mass updated, 0 if not.
		int omega_mass_flag; // 1 if omega_mass updated, 0 if not.
		int etap_mass_flag; // 1 if etap_mass updated, 0 if not.

		int scaleyz; // 1 if yz scaled with lz
		int scalexz; // 1 if xz scaled with lz

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