Merge pull request #1005 from timattox/USER-DPD_alpha (36081f9f) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_shardlow_kokkos.cpp

+1 −2

Original line number	Diff line number	Diff line
		@@ -157,7 +157,6 @@ void FixShardlowKokkos<DeviceType>::init()
		k_pairDPDE->k_cutsq.template sync<DeviceType>();
		d_cutsq = k_pairDPDE->k_cutsq.template view<DeviceType>();

		const double boltz2 = 2.0*force->boltz;
		for (int i = 1; i <= ntypes; i++) {
		for (int j = i; j <= ntypes; j++) {
		F_FLOAT cutone = k_pairDPDE->cut[i][j];
		@@ -165,7 +164,7 @@ void FixShardlowKokkos<DeviceType>::init()
		else k_params.h_view(i,j).cutinv = FLT_MAX;
		k_params.h_view(i,j).halfsigma = 0.5*k_pairDPDE->sigma[i][j];
		k_params.h_view(i,j).kappa = k_pairDPDE->kappa[i][j];
		k_params.h_view(i,j).alpha = sqrt(boltz2*k_pairDPDE->kappa[i][j]);
		k_params.h_view(i,j).alpha = k_pairDPDE->alpha[i][j];

		k_params.h_view(j,i) = k_params.h_view(i,j);

src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -591,7 +591,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::operator()(TagPairDPDfdtEnergyComputeNo
		// Compute uCond
		randnum = rand_gen.normal();
		kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa;
		alpha_ij = sqrt(2.0boltzkappa_ij);
		alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha;
		randPair = alpha_ijwrrandnum*dtinvsqrt;

		uTmp = kappa_ij(1.0/dpdTheta[i] - 1.0/dpdTheta[j])wd;
		@@ -676,6 +676,7 @@ double PairDPDfdtEnergyKokkos<DeviceType>::init_one(int i, int j)
		k_params.h_view(i,j).a0 = a0[i][j];
		k_params.h_view(i,j).sigma = sigma[i][j];
		k_params.h_view(i,j).kappa = kappa[i][j];
		k_params.h_view(i,j).alpha = alpha[i][j];
		k_params.h_view(j,i) = k_params.h_view(i,j);
		if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
		m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);

src/KOKKOS/pair_dpd_fdt_energy_kokkos.h

+3 −3

Original line number	Diff line number	Diff line
		@@ -88,10 +88,10 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy {

		struct params_dpd {
		KOKKOS_INLINE_FUNCTION
		params_dpd(){cut=0;a0=0;sigma=0;kappa=0;};
		params_dpd(){cut=0;a0=0;sigma=0;kappa=0;alpha=0;};
		KOKKOS_INLINE_FUNCTION
		params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;};
		F_FLOAT cut,a0,sigma,kappa;
		params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;alpha=0;};
		F_FLOAT cut,a0,sigma,kappa,alpha;
		};

		DAT::tdual_efloat_1d k_duCond,k_duMech;

src/USER-DPD/fix_shardlow.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -354,9 +354,8 @@ void FixShardlow::ssa_update_dpde(
		double *uMech = atom->uMech;
		double *dpdTheta = atom->dpdTheta;

		double cut_i, cut2_i, sigma_i, kappa_i;
		double cut_i, cut2_i, sigma_i, kappa_i, *alpha_i;
		double theta_ij_inv, theta_i_inv;
		const double boltz2 = 2.0*force->boltz;
		const double boltz_inv = 1.0/force->boltz;
		const double ftm2v = force->ftm2v;

		@@ -389,6 +388,7 @@ while (ct-- > 0) {
		cut_i = pairDPDE->cut[itype];
		sigma_i = pairDPDE->sigma[itype];
		kappa_i = pairDPDE->kappa[itype];
		alpha_i = pairDPDE->alpha[itype];
		theta_i_inv = 1.0/dpdTheta[i];
		const double mass_i = (rmass) ? rmass[i] : mass[itype];
		const double massinv_i = 1.0 / mass_i;
		@@ -448,7 +448,7 @@ while (ct-- > 0) {

		// Compute uCond
		double kappa_ij = kappa_i[jtype];
		double alpha_ij = sqrt(boltz2*kappa_ij);
		double alpha_ij = alpha_i[jtype];
		double del_uCond = alpha_ijwrdtsqrt * es_normal(RNGstate);

		del_uCond += kappa_ij(theta_i_inv - theta_j_inv)wdt;

src/USER-DPD/pair_dpd_fdt_energy.cpp

+8 −2

Original line number	Diff line number	Diff line
		@@ -65,6 +65,7 @@ PairDPDfdtEnergy::~PairDPDfdtEnergy()
		memory->destroy(a0);
		memory->destroy(sigma);
		memory->destroy(kappa);
		memory->destroy(alpha);
		memory->destroy(duCond);
		memory->destroy(duMech);
		}
		@@ -269,7 +270,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag)
		// Compute uCond
		randnum = random->gaussian();
		kappa_ij = kappa[itype][jtype];
		alpha_ij = sqrt(2.0force->boltzkappa_ij);
		alpha_ij = alpha[itype][jtype];
		randPair = alpha_ijwrrandnum*dtinvsqrt;

		uTmp = kappa_ij(1.0/dpdTheta[i] - 1.0/dpdTheta[j])wd;
		@@ -322,6 +323,7 @@ void PairDPDfdtEnergy::allocate()
		memory->create(a0,n+1,n+1,"pair:a0");
		memory->create(sigma,n+1,n+1,"pair:sigma");
		memory->create(kappa,n+1,n+1,"pair:kappa");
		memory->create(alpha,n+1,n+1,"pair:alpha");
		if (!splitFDT_flag) {
		memory->create(duCond,nlocal+nghost+1,"pair:duCond");
		memory->create(duMech,nlocal+nghost+1,"pair:duMech");
		@@ -374,11 +376,12 @@ void PairDPDfdtEnergy::coeff(int narg, char **arg)
		double a0_one = force->numeric(FLERR,arg[2]);
		double sigma_one = force->numeric(FLERR,arg[3]);
		double cut_one = cut_global;
		double kappa_one;
		double kappa_one, alpha_one;

		a0_is_zero = (a0_one == 0.0); // Typical use with SSA is to set a0 to zero

		kappa_one = force->numeric(FLERR,arg[4]);
		alpha_one = sqrt(2.0force->boltzkappa_one);
		if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);

		int count = 0;
		@@ -387,6 +390,7 @@ void PairDPDfdtEnergy::coeff(int narg, char **arg)
		a0[i][j] = a0_one;
		sigma[i][j] = sigma_one;
		kappa[i][j] = kappa_one;
		alpha[i][j] = alpha_one;
		cut[i][j] = cut_one;
		setflag[i][j] = 1;
		count++;
		@@ -435,6 +439,7 @@ double PairDPDfdtEnergy::init_one(int i, int j)
		a0[j][i] = a0[i][j];
		sigma[j][i] = sigma[i][j];
		kappa[j][i] = kappa[i][j];
		alpha[j][i] = alpha[i][j];

		return cut[i][j];
		}
		@@ -488,6 +493,7 @@ void PairDPDfdtEnergy::read_restart(FILE *fp)
		MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&kappa[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
		alpha[i][j] = sqrt(2.0force->boltzkappa[i][j]);
		a0_is_zero = a0_is_zero && (a0[i][j] == 0.0); // verify the zero assumption
		}
		}

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