fix r-RESPA bug in storing global total force data (67af8c00) · Commits · 郑智淋 / lammps

src/fix_setforce.cpp

+11 −2

Original line number	Diff line number	Diff line
		@@ -297,8 +297,14 @@ void FixSetForce::post_force_respa(int vflag, int ilevel, int /iloop/)
		{
		// set force to desired value on requested level, 0.0 on other levels

		if (ilevel == ilevel_respa) post_force(vflag);
		else {
		if (ilevel == 0) foriginal_saved[0] = foriginal_saved[1] = foriginal_saved[2] = 0.0;

		if (ilevel == ilevel_respa) {
		post_force(vflag);
		foriginal[0] += foriginal_saved[0];
		foriginal[1] += foriginal_saved[1];
		foriginal[2] += foriginal_saved[2];
		} else {
		Region *region = NULL;
		if (iregion >= 0) {
		region = domain->regions[iregion];
		@@ -313,6 +319,9 @@ void FixSetForce::post_force_respa(int vflag, int ilevel, int /iloop/)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
		foriginal_saved[0] += f[i][0];
		foriginal_saved[1] += f[i][1];
		foriginal_saved[2] += f[i][2];
		if (xstyle) f[i][0] = 0.0;
		if (ystyle) f[i][1] = 0.0;
		if (zstyle) f[i][2] = 0.0;

+1 −1

Original line number	Diff line number	Diff line
		@@ -45,7 +45,7 @@ class FixSetForce : public Fix {
		char xstr,ystr,*zstr;
		char *idregion;
		int xvar,yvar,zvar,xstyle,ystyle,zstyle;
		double foriginal[3],foriginal_all[3];
		double foriginal[3],foriginal_all[3],foriginal_saved[3];
		int force_flag;
		int nlevels_respa,ilevel_respa;