allreaduce (215ad7e0) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_pafi.cpp

+14 −19

Original line number	Diff line number	Diff line
		@@ -90,7 +90,6 @@ FixPAFI::FixPAFI(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Compute for fix pafi does not calculate a local array");
		if (PathCompute->size_peratom_cols < 9)
		error->all(FLERR,"Compute for fix pafi must have 9 fields per atom");
		");

		if (comm->me==0) {
		if (screen) fprintf(screen,
		@@ -116,16 +115,16 @@ FixPAFI::FixPAFI(LAMMPS lmp, int narg, char *arg) :
		int iarg = 7;
		while (iarg < narg) {
		if (strcmp(arg[iarg],"overdamped") == 0) {
		if (strcmp(arg[iarg+1],"no") == 0 \|\| strcmp(arg[iarg+1],"0") == 0)
		od_flag = 0;
		else if (strcmp(arg[iarg+1],"yes") == 0 \|\| strcmp(arg[iarg+1],"1") == 0)
		od_flag = 1;
		if (strcmp(arg[iarg+1],"no") == 0) od_flag = 0;
		else if (strcmp(arg[iarg+1],"0") == 0) od_flag = 0;
		else if (strcmp(arg[iarg+1],"yes") == 0) od_flag = 1;
		else if (strcmp(arg[iarg+1],"1") == 0) od_flag = 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"com") == 0) {
		if (strcmp(arg[iarg+1],"no") == 0 \|\| strcmp(arg[iarg+1],"0")
		com_flag = 0;
		else if (strcmp(arg[iarg+1],"yes" \|\| strcmp(arg[iarg+1],"1") == 0)
		com_flag = 1;
		if (strcmp(arg[iarg+1],"no") == 0) com_flag = 0;
		else if (strcmp(arg[iarg+1],"0") == 0) com_flag = 0;
		else if (strcmp(arg[iarg+1],"yes") == 0) com_flag = 1;
		else if (strcmp(arg[iarg+1],"1") == 0) com_flag = 1;
		iarg += 2;
		} else error->all(FLERR,"Illegal fix pafi command");
		}
		@@ -342,15 +341,11 @@ void FixPAFI::post_force(int vflag)
		MPI_Allreduce(proj,proj_all,5,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
		if(comm->me ==0) {
		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] = proj_all[4];
		}
		MPI_Bcast(results_all,4,MPI_DOUBLE,0,world);
		results_all[3] = fabs(proj_all[4]);
		force_flag = 1;

		for (int i = 0; i < nlocal; i++){
		@@ -533,7 +528,7 @@ void FixPAFI::min_post_force(int vflag)
		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

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

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