use special ev_tally() function suitable for this kind of force compute (22fc92f9) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_agni.cpp

+11 −3

Original line number	Diff line number	Diff line
		@@ -82,6 +82,8 @@ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp)
		one_coeff = 1;
		manybody_flag = 1;

		no_virial_fdotr_compute = 1;

		nelements = 0;
		elements = NULL;
		elem2param = NULL;
		@@ -203,9 +205,15 @@ void PairAGNI::compute(int eflag, int vflag)
		fytmp += iparam.alpha[j]exp(kye);
		fztmp += iparam.alpha[j]exp(kze);
		}
		f[i][0] += fxtmp + iparam.b;
		f[i][1] += fytmp + iparam.b;
		f[i][2] += fztmp + iparam.b;
		fxtmp += iparam.b;
		fytmp += iparam.b;
		fztmp += iparam.b;
		f[i][0] += fxtmp;
		f[i][1] += fytmp;
		f[i][2] += fztmp;

		if (evflag) ev_tally_xyz_full(i,0.0,0.0,fxtmp,fytmp,fztmp,delx,dely,delz);

		delete [] V;
		}