extra return value (6ec3aac3) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_pafi.cpp

+23 −12

Original line number	Diff line number	Diff line
		@@ -69,7 +69,7 @@ FixPAFI::FixPAFI(LAMMPS lmp, int narg, char *arg) :

		dynamic_group_allow = 0;
		vector_flag = 1;
		size_vector = 4;
		size_vector = 5;
		global_freq = 1;
		extvector = 0;
		od_flag = 0;
		@@ -130,11 +130,11 @@ FixPAFI::FixPAFI(LAMMPS lmp, int narg, char *arg) :
		c_v[i] = 0.;
		c_v_all[i] = 0.;
		}
		for(int i=0; i<5; i++) {
		for(int i=0; i<6; i++) {
		proj[i] = 0.0;
		proj_all[i] = 0.0;
		}
		for(int i=0; i<4; i++) {
		for(int i=0; i<5; i++) {
		results[i] = 0.0;
		results_all[i] = 0.0;
		}
		@@ -249,7 +249,7 @@ void FixPAFI::post_force(int vflag)
		c_v[i] = 0.;
		c_v_all[i] = 0.;
		}
		for(int i = 0; i < 5; i++) {
		for(int i = 0; i < 6; i++) {
		proj[i] = 0.;
		proj_all[i] = 0.;
		}
		@@ -290,6 +290,10 @@ void FixPAFI::post_force(int vflag)
		proj[4] += path[i][4]*deviation[1]; // (x-path).n
		proj[4] += path[i][5]*deviation[2]; // (x-path).n

		proj[5] += f[i][3]*deviation[0]; // (x-path).f
		proj[5] += f[i][4]*deviation[1]; // (x-path).f
		proj[5] += f[i][5]*deviation[2]; // (x-path).f

		}
		}

		@@ -314,13 +318,15 @@ void FixPAFI::post_force(int vflag)
		c_v[9] += 1.0;
		}
		}
		MPI_Allreduce(proj,proj_all,5,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(proj,proj_all,6,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(c_v,c_v_all,10,MPI_DOUBLE,MPI_SUM,world);

		// results - f.n(1-psi), (f.n)^2(1-psi)^2, 1-psi, dX.n
		results_all[0] = proj_all[0] * (1.-proj_all[3]);
		results_all[1] = results_all[0] * results_all[0];
		results_all[2] = 1.-proj_all[3];
		results_all[3] = fabs(proj_all[4]);
		results_all[4] = proj_all[5]; // dX.f
		force_flag = 1;

		for (int i = 0; i < nlocal; i++){
		@@ -417,7 +423,7 @@ void FixPAFI::min_post_force(int vflag)
		c_v[i] = 0.;
		c_v_all[i] = 0.;
		}
		for(int i = 0; i < 5; i++) {
		for(int i = 0; i < 6; i++) {
		proj[i] = 0.;
		proj_all[i] = 0.;
		}
		@@ -455,6 +461,10 @@ void FixPAFI::min_post_force(int vflag)
		proj[4] += path[i][4]*deviation[1]; // (x-path).n
		proj[4] += path[i][5]*deviation[2]; // (x-path).n

		proj[5] += f[i][3]*deviation[0]; // (x-path).f
		proj[5] += f[i][4]*deviation[1]; // (x-path).f
		proj[5] += f[i][5]*deviation[2]; // (x-path).f

		}
		}

		@@ -479,15 +489,16 @@ void FixPAFI::min_post_force(int vflag)
		c_v[9] += 1.0;
		}
		}
		MPI_Allreduce(proj,proj_all,5,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(proj,proj_all,6,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(c_v,c_v_all,10,MPI_DOUBLE,MPI_SUM,world);

		results_all[0] = proj_all[0] * (1.-proj_all[3]); // f.n * psi
		results_all[1] = results_all[0] * results_all[0]; // (f.n * psi)^2
		results_all[2] = 1.-proj_all[3]; // psi
		results_all[3] = proj_all[4]; // dX.n
		results_all[3] = fabs(proj_all[4]); // dX.n
		results_all[4] = proj_all[5]; // dX.f

		MPI_Bcast(results_all,4,MPI_DOUBLE,0,world);
		MPI_Bcast(results_all,5,MPI_DOUBLE,0,world);
		force_flag = 1;

		for (int i = 0; i < nlocal; i++){
		@@ -536,7 +547,7 @@ void FixPAFI::initial_integrate(int vflag)
		c_v[i] = 0.;
		c_v_all[i] = 0.;
		}
		for(int i = 0; i < 5; i++) {
		for(int i = 0; i < 6; i++) {
		proj[i] = 0.;
		proj_all[i] = 0.;
		}
		@@ -648,7 +659,7 @@ void FixPAFI::final_integrate()
		c_v[i] = 0.;
		c_v_all[i] = 0.;
		}
		for(int i = 0; i < 5; i++) {
		for(int i = 0; i < 6; i++) {
		proj[i] = 0.;
		proj_all[i] = 0.;
		}

src/USER-MISC/fix_pafi.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -51,8 +51,8 @@ class FixPAFI : public Fix {
		int varflag,icompute;
		char *computename;
		class Compute *PathCompute;
		double proj[5], proj_all[5]; // f,v,h, psi
		double results[4], results_all[4]; // f.n, (f.n)**2, psi, dx.n
		double proj[6], proj_all[6]; // f,v,h, psi
		double results[5], results_all[5]; // f.n, (f.n)**2, psi, dx.n
		double c_v[10],c_v_all[10];
		double temperature,gamma,sqrtD,t_period,local_norm,mass_f;
		int force_flag,od_flag,com_flag;

Admin message