Fixed passing of charges (43cdca80) · Commits · 郑智淋 / lammps

src/USER-PLUMED/fix_plumed.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -34,7 +34,7 @@ FixPlumed::FixPlumed(LAMMPS lmp, int narg, char *arg) :
		p=new PLMD::Plumed;
		// Check API version
		int api_version; p->cmd("getApiVersion",&api_version);
		if( api_version!=6 ) error->all(FLERR,"invalid api version for PLUMED");
		if( api_version>6 ) error->all(FLERR,"invalid api version for PLUMED");

		// If the -partition option is activated then enable inter-partition communication
		if (universe->existflag == 1) {
		@@ -218,7 +218,7 @@ void FixPlumed::post_force(int vflag)
		for(int i=0;i<nlocal;i++){
		gatindex[i]=atom->tag[i]-1;
		masses[i]=atom->mass[atom->type[i]];
		if(atom->q) charges[i]=atom->q[atom->type[i]];
		if(atom->q) charges[i]=atom->q[i];
		}
		p->cmd("setAtomsNlocal",&nlocal);
		p->cmd("setAtomsGatindex",gatindex);