Merge pull request #547 from akohlmey/collected-bugfixes (b2b621a2) · Commits · 郑智淋 / lammps

doc/src/pair_nb3b_harmonic.txt

+6 −4

Original line number	Diff line number	Diff line
		@@ -80,10 +80,12 @@ For a given entry, if the first three arguments are all different,
		then the entry is for the {K} and {theta_0} parameters (the cutoff in
		this case is irrelevant).

		It is {not} required that the potential file contain entries for all
		of the elements listed in the pair_coeff command. It can also contain
		entries for additional elements not being used in a particular
		simulation; LAMMPS ignores those entries.
		It is required that the potential file contains entries for {all}
		permutations of the elements listed in the pair_coeff command.
		If certain combinations are not parameterized the corresponding
		parameters should be set to zero. The potential file can also
		contain entries for additional elements which are not used in
		a particular simulation; LAMMPS ignores those entries.

		:line

+0 −15

Original line number	Diff line number	Diff line
		@@ -248,12 +248,6 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,

		#else

		#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) \
		{ \
		ifrom = 0; \
		ito = inum; \
		}

		#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads) \
		{ \
		tid = 0; \
		@@ -299,15 +293,6 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
		ito = inum; \
		}

		#define IP_PRE_omp_range_id_vec(ifrom, ip, ito, tid, inum, \
		nthreads, vecsize) \
		{ \
		tid = 0; \
		ifrom = 0; \
		ito = inum; \
		ip = vecsize; \
		}

		#endif

		#define IP_PRE_fdotr_acc_force_l5(lf, lt, minlocal, nthreads, f_start, \

+1 −0

Original line number	Diff line number	Diff line
		@@ -172,6 +172,7 @@ void FixQEqReaxOMP::compute_H()
		H.firstnbr[ai] = num_nbrs;
		num_nbrs += numneigh[ai];
		}
		m_fill = num_nbrs;

		// fill in the H matrix

+5 −4

Original line number	Diff line number	Diff line
		@@ -84,10 +84,11 @@ PairReaxCOMP::PairReaxCOMP(LAMMPS *lmp) : PairReaxC(lmp), ThrOMP(lmp, THR_PAIR)

		PairReaxCOMP::~PairReaxCOMP()
		{
		if (setup_flag) {
		reax_list * bonds = lists+BONDS;
		for (int i=0; i<bonds->num_intrs; ++i)
		sfree(bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");

		}
		memory->destroy(num_nbrs_offset);

		#ifdef OMP_TIMING

+2 −1

Original line number	Diff line number	Diff line
		@@ -1514,12 +1514,13 @@ void Atom::set_mass(double *values)
		}

		/* ----------------------------------------------------------------------
		check that all masses have been set
		check that all per-atom-type masses have been set
		------------------------------------------------------------------------- */

		void Atom::check_mass(const char *file, int line)
		{
		if (mass == NULL) return;
		if (rmass_flag) return;
		for (int itype = 1; itype <= ntypes; itype++)
		if (mass_setflag[itype] == 0)
		error->all(file,line,"Not all per-type masses are set");