Merge pull request #395 from timattox/USER-DPD_bugfix (e4aa735a) · Commits · 郑智淋 / lammps

src/USER-DPD/atom_vec_dpd.cpp

+0 −4

Original line number	Diff line number	Diff line
		@@ -488,8 +488,6 @@ int AtomVecDPD::pack_comm_hybrid(int n, int list, double buf)
		buf[m++] = uCond[j];
		buf[m++] = uMech[j];
		buf[m++] = uChem[j];
		buf[m++] = uCG[j];
		buf[m++] = uCGnew[j];
		}
		return m;
		}
		@@ -589,8 +587,6 @@ int AtomVecDPD::unpack_comm_hybrid(int n, int first, double *buf)
		uCond[i] = buf[m++];
		uMech[i] = buf[m++];
		uChem[i] = buf[m++];
		uCG[i] = buf[m++];
		uCGnew[i] = buf[m++];
		}
		return m;
		}

+10 −10

Original line number	Diff line number	Diff line
		@@ -385,11 +385,11 @@ void PairMultiLucyRX::coeff(int narg, char **arg)

		nspecies = atom->nspecies_dpd;
		int n;
		n = strlen(arg[3]) + 1;
		n = strlen(arg[4]) + 1;
		site1 = new char[n];
		strcpy(site1,arg[4]);

		n = strlen(arg[4]) + 1;
		n = strlen(arg[5]) + 1;
		site2 = new char[n];
		strcpy(site2,arg[5]);

		@@ -923,6 +923,7 @@ void PairMultiLucyRX::computeLocalDensity()
		rho_i += factor;
		if (newton_pair \|\| j < nlocal)
		rho[j] += factor;
		}
		} else if (rsq < cutsq[itype][jtype]) {
		const double rcut = sqrt(cutsq[itype][jtype]);
		const double tmpFactor = 1.0-sqrt(rsq)/rcut;
		@@ -933,7 +934,6 @@ void PairMultiLucyRX::computeLocalDensity()
		rho[j] += factor;
		}
		}
		}

		rho[i] = rho_i;
		}

+2 −2

Original line number	Diff line number	Diff line
		@@ -351,7 +351,7 @@ void PairTableRX::coeff(int narg, char **arg)
		nspecies = atom->nspecies_dpd;
		if(nspecies==0) error->all(FLERR,"There are no rx species specified.");
		int n;
		n = strlen(arg[3]) + 1;
		n = strlen(arg[4]) + 1;
		site1 = new char[n];
		strcpy(site1,arg[4]);

		@@ -362,7 +362,7 @@ void PairTableRX::coeff(int narg, char **arg)
		if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
		error->all(FLERR,"Site1 name not recognized in pair coefficients");

		n = strlen(arg[4]) + 1;
		n = strlen(arg[5]) + 1;
		site2 = new char[n];
		strcpy(site2,arg[5]);