(9435c9dc) · Commits · 郑智淋 / lammps

src/CORESHELL/compute_temp_cs.cpp

+1 −6

Original line number	Diff line number	Diff line
		@@ -54,9 +54,6 @@ ComputeTempCS::ComputeTempCS(LAMMPS lmp, int narg, char *arg) :
		tempbias = 1;
		extarray = 0;

		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		// find and define groupbits for core and shell groups

		cgroup = group->find(arg[3]);
		@@ -226,7 +223,6 @@ void ComputeTempCS::dof_compute()

		double ComputeTempCS::compute_scalar()
		{
		int i;
		double vthermal[3];

		invoked_scalar = update->ntimestep;
		@@ -280,7 +276,6 @@ void ComputeTempCS::compute_vector()

		double **v = atom->v;
		int *mask = atom->mask;
		tagint *molecule = atom->molecule;
		int *type = atom->type;
		double *mass = atom->mass;
		double *rmass = atom->rmass;
		@@ -340,7 +335,7 @@ void ComputeTempCS::vcm_pairs()
		double *partner = fix->vstore;
		tagint partnerID;

		for (int i = 0; i < nlocal; i++) {
		for (i = 0; i < nlocal; i++) {
		if ((mask[i] & groupbit) &&
		(mask[i] & groupbit_c \|\| mask[i] & groupbit_s)) {
		if (rmass) massone = rmass[i];

+0 −1

Original line number	Diff line number	Diff line
		@@ -42,7 +42,6 @@ class ComputeFEP : public Compute {
		int tailflag, volumeflag;
		int fepinitflag;
		int eflag, vflag;
		int sys_qsum_update_flag;
		double temp_fep;

		int nmax;

+1 −1

Original line number	Diff line number	Diff line
		@@ -81,7 +81,7 @@ DumpMolfile::DumpMolfile(LAMMPS lmp, int narg, char *arg)
		// allocate global array for atom coords

		bigint n = group->count(igroup);
		if (n > MAXSMALLINT/sizeof(float))
		if (n > static_cast<bigint>(MAXSMALLINT/3/sizeof(float)))
		error->all(FLERR,"Too many atoms for dump molfile");
		if (n < 1)
		error->all(FLERR,"Not enough atoms for dump molfile");

+12 −1

Original line number	Diff line number	Diff line
		@@ -51,11 +51,14 @@ if (test $mode = 1) then
		sed -i -e 's\|^PKG_INC =[ \t]*\|&-DLMP_USER_OMP \|' ../Makefile.package
		fi

		# need to delete a bunch of depenency files because they indirectly depend on user_cuda.h
		# need to delete a bunch of dependency files because they
		# indirectly depend on user_cuda.h

		for f in finish.d modify_cuda.d
		do \
		rm -f ../Obj_*/$f
		done

		# force rebuild of files with LMP_USER_OMP switch

		touch ../accelerator_omp.h
		@@ -66,6 +69,14 @@ elif (test $mode = 0) then
		sed -i -e 's/[^ \t]OMP[^ \t] //' ../Makefile.package
		fi

		# need to delete a bunch of dependency files because they
		# indirectly depend on user_cuda.h

		for f in finish.d modify_cuda.d
		do \
		rm -f ../Obj_*/$f
		done

		# force rebuild of files with LMP_USER_OMP switch

		touch ../accelerator_omp.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -70,7 +70,7 @@ DumpXTC::DumpXTC(LAMMPS lmp, int narg, char *arg) : Dump(lmp, narg, arg)
		// allocate global array for atom coords

		bigint n = group->count(igroup);
		if (n > MAXSMALLINT/3/sizeof(float))
		if (n > static_cast<bigint>(MAXSMALLINT/3/sizeof(float)))
		error->all(FLERR,"Too many atoms for dump xtc");
		natoms = static_cast<int> (n);