Added flag to make only fix_nphug use constant eta_mass (d9a1ca64) · Commits · 郑智淋 / lammps

src/SHOCK/fix_nphug.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,10 @@ FixNPHug::FixNPHug(LAMMPS lmp, int narg, char *arg) :
		FixNH(lmp, narg, arg)
		{

		// Prevent eta_mass from being updated every timestep

		eta_mass_flag = 0;

		// extend vector of base-class computes

		size_vector += 3;

src/fix_nh.cpp

+13 −39

Original line number	Diff line number	Diff line
		@@ -72,6 +72,7 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg)
		mtk_flag = 1;
		deviatoric_flag = 0;
		nreset_h0 = 0;
		eta_mass_flag = 1;

		// turn on tilt factor scaling, whenever applicable

		@@ -731,6 +732,11 @@ 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();
		}

		@@ -827,6 +833,11 @@ 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();
		}

		@@ -1571,47 +1582,10 @@ void FixNH::reset_dt()
		if (strstr(update->integrate_style,"respa"))
		dto = 0.5*step_respa[0];

		p_freq_max = 0.0;
		if (pstat_flag) {
		p_freq_max = MAX(p_freq[0],p_freq[1]);
		p_freq_max = MAX(p_freq_max,p_freq[2]);
		if (pstyle == TRICLINIC) {
		p_freq_max = MAX(p_freq_max,p_freq[3]);
		p_freq_max = MAX(p_freq_max,p_freq[4]);
		p_freq_max = MAX(p_freq_max,p_freq[5]);
		}

		double kt = boltz * t_target;
		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]);
		}

		// masses and initial forces on barostat thermostat variables

		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];
		}

		if (pstat_flag)
		pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain);
		}

		if (tstat_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);
		tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain);
		}

src/fix_nh.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -104,6 +104,8 @@ 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 scaleyz; // 1 if yz scaled with lz
		int scalexz; // 1 if xz scaled with lz
		int scalexy; // 1 if xy scaled with ly

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