bug fixes: ScaFaCoS returns virial as 9-value array, requires copies to Lammps... (0a27b706) · Commits · 郑智淋 / lammps

src/USER-SCAFACOS/scafacos.cpp

+20 −2

Changes for src/USER-SCAFACOS/scafacos.cpp: 20 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -219,7 +219,25 @@ void Scafacos::compute(int eflag, int vflag)

		if (vflag_global)
		{
		fcs_get_virial(fcs,virial);
		fcs_get_virial(fcs,virial_int);
		/*
		printf(" %lf %lf %lf \n %lf %lf %lf \n %lf %lf %lf \n ",
		virial_int[0],
		virial_int[1],
		virial_int[2],
		virial_int[3],
		virial_int[4],
		virial_int[5],
		virial_int[6],
		virial_int[7],
		virial_int[8]);
		*/
		virial[0] = virial_int[0];
		virial[1] = virial_int[1];
		virial[2] = virial_int[2];
		virial[3] = virial_int[4];
		virial[4] = virial_int[5];
		virial[5] = virial_int[8];
		}

		// apply Efield to each particle
		@@ -240,7 +258,7 @@ void Scafacos::compute(int eflag, int vflag)

		if (eflag_atom) {
		for (int i = 0; i < nlocal; i++)
		eatom[i] = qscale * epot[i];
		eatom[i] = 0.5 * qscale * q[i] * epot[i];
		}

		MPI_Allreduce(&myeng,&energy,1,MPI_DOUBLE,MPI_SUM,world);

+2 −0

Changes for src/USER-SCAFACOS/scafacos.h: 2 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -57,6 +57,8 @@ class Scafacos : public KSpace {
		fcs_int old_periodicity[3];
		fcs_int old_natoms;

		fcs_float virial_int[9];

		void check_result(FCSResult);
		void setup_handle();
		bool box_has_changed();