plug memory leak and avoid accessing uninitialized memory in virial... (e37436d6) · Commits · 郑智淋 / lammps

doc/src/kspace_style.txt

+3 −1

Original line number	Diff line number	Diff line
		@@ -58,7 +58,7 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
		accuracy = desired relative error in forces
		smallq = cutoff for charges to be considered (optional) (charge units)
		{scafacos} values = method accuracy
		method = fmm or p2nfft or ewald or direct
		method = fmm or p2nfft or p3m or ewald or direct
		accuracy = desired relative error in forces :pre
		:ule

		@@ -392,6 +392,8 @@ the same bond/angle/dihedral are weighted by the
		"special_bonds"_special_bonds.html command. Likewise it does not
		support the "TIP4P water style" where a fictitious charge site is
		introduced in each water molecule.
		Finally, the methods {p3m} and {ewald} do not support computing the
		virial, so this contribution is not included.

		[Related commands:]

src/USER-SCAFACOS/scafacos.cpp

+34 −18

Original line number	Diff line number	Diff line
		@@ -100,6 +100,12 @@ void Scafacos::init()
		if (logfile && me == 0) fprintf(logfile,
		"Setting up ScaFaCoS with solver %s ...\n",method);

		if ((strcmp(method,"p3m") == 0) && (me == 0))
		error->warning(FLERR,"Virial computation for P3M not available");

		if ((strcmp(method,"ewald") == 0) && (me == 0))
		error->warning(FLERR,"Virial computation for Ewald not available");

		if (!atom->q_flag)
		error->all(FLERR,"Kspace style requires atom attribute q");

		@@ -143,8 +149,7 @@ void Scafacos::init()
		double *q = atom->q;
		int nlocal = atom->nlocal;

		if (strcmp(method,"fmm") == 0)
		{
		if (strcmp(method,"fmm") == 0) {
		if (fmm_tuning_flag == 1)
		fcs_fmm_set_internal_tuning((FCS)fcs,FCS_FMM_INHOMOGENOUS_SYSTEM);
		else
		@@ -152,8 +157,7 @@ void Scafacos::init()
		}

		// for the FMM at least one particle is required per process
		if (strcmp(method,"fmm") == 0)
		{
		if (strcmp(method,"fmm") == 0) {
		int empty = (nlocal==0)?1:0;
		MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
		if (empty > 0)
		@@ -212,11 +216,15 @@ void Scafacos::compute(int eflag, int vflag)
		memory->create(efield,maxatom,3,"scafacos:efield");
		}

		if (vflag_global)
		{
		fcs_set_compute_virial((FCS)fcs,1);
		//if (strcmp(method,"p3m") == 0)
		// error->all(FLERR,"ScaFaCoS p3m does not support computation of virial");
		if (vflag_global) {

		// for P3M or Ewald we cannot compute the virial. skip it.

		if ((strcmp(method,"p3m") != 0)
		&& (strcmp(method,"ewald") != 0)) {
		result = fcs_set_compute_virial((FCS)fcs,1);
		check_result((void*)&result);
		}
		}

		// pack coords into xpbc and apply PBC
		@@ -230,6 +238,7 @@ void Scafacos::compute(int eflag, int vflag)
		j += 3;
		}
		}

		// if simulation box has changed, call fcs_tune()

		if (box_has_changed()) {
		@@ -245,9 +254,15 @@ void Scafacos::compute(int eflag, int vflag)

		// extract virial

		if (vflag_global)
		{
		fcs_get_virial((FCS)fcs,virial_int);
		if (vflag_global) {

		// for P3M or Ewald we cannot compute the virial. skip it.

		if ((strcmp(method,"p3m") != 0)
		&& (strcmp(method,"ewald") != 0)) {
		result = fcs_get_virial((FCS)fcs,virial_int);
		check_result((void*)&result);

		virial[0] = virial_int[0];
		virial[1] = virial_int[1];
		virial[2] = virial_int[2];
		@@ -255,6 +270,7 @@ void Scafacos::compute(int eflag, int vflag)
		virial[4] = virial_int[5];
		virial[5] = virial_int[8];
		}
		}

		// apply Efield to each particle
		// accumulate total energy

Admin message