Merge pull request #1186 from akohlmey/various-small-fixes (a66d4c74) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+2 −1

Original line number	Diff line number	Diff line
		@@ -193,6 +193,8 @@ if(PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS)
		enable_language(C)
		endif()

		include_directories(${LAMMPS_SOURCE_DIR})

		# do MPI detection after language activation, if MPI for these language is required
		find_package(MPI QUIET)
		option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
		@@ -1166,7 +1168,6 @@ set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)

		GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})

		include_directories(${LAMMPS_SOURCE_DIR})
		include_directories(${LAMMPS_STYLE_HEADERS_DIR})

		######################################

lib/latte/Install.py

+0 −2

Original line number	Diff line number	Diff line
		@@ -78,7 +78,6 @@ def geturl(url,fname):

		if which('curl') != None:
		cmd = 'curl -L -o "%s" %s' % (fname,url)
		print(cmd)
		try:
		subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
		success = True
		@@ -87,7 +86,6 @@ def geturl(url,fname):

		if not success and which('wget') != None:
		cmd = 'wget -O "%s" %s' % (fname,url)
		print(cmd)
		try:
		subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
		success = True

src/comm_brick.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -1477,8 +1477,10 @@ void CommBrick::free_multi()

		void CommBrick::extract(const char str, int &dim)
		{
		dim = 0;
		if (strcmp(str,"localsendlist") == 0) {
		int i, iswap, isend;
		dim = 1;
		if (!localsendlist)
		memory->create(localsendlist,atom->nlocal,"comm:localsendlist");
		else

src/compute_adf.cpp

+12 −11

Original line number	Diff line number	Diff line
		@@ -46,14 +46,17 @@ enum{DEGREE, RADIAN, COSINE};
		ComputeADF::ComputeADF(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg),
		ilo(NULL), ihi(NULL), jlo(NULL), jhi(NULL), klo(NULL), khi(NULL),
		iatomcount(NULL), iatomcountall(NULL),
		hist(NULL), histall(NULL),
		iatomflag(NULL),
		jatomflag(NULL), rcutinnerj(NULL), rcutouterj(NULL),
		katomflag(NULL), rcutinnerk(NULL), rcutouterk(NULL),
		maxjatom(NULL), numjatom(NULL), neighjatom(NULL),
		maxkatom(NULL), numkatom(NULL), neighkatom(NULL),
		maxjkatom(NULL), numjkatom(NULL), neighjkatom(NULL), bothjkatom(NULL)
		rcutinnerj(NULL), rcutinnerk(NULL),
		rcutouterj(NULL), rcutouterk(NULL),
		list(NULL),
		iatomcount(NULL), iatomcountall(NULL), iatomflag(NULL),
		maxjatom(NULL), maxkatom(NULL),
		numjatom(NULL), numkatom(NULL),
		neighjatom(NULL),neighkatom(NULL),
		jatomflag(NULL), katomflag(NULL),
		maxjkatom(NULL), numjkatom(NULL),
		neighjkatom(NULL), bothjkatom(NULL), delrjkatom(NULL)
		{
		int nargsperadf = 7;

		@@ -358,9 +361,9 @@ void ComputeADF::init_list(int /id/, NeighList *ptr)
		void ComputeADF::compute_array()
		{
		int i,j,k,m,ii,jj,jatom,katom,jk,jjj,kkk;
		int inum,jnum,itype,jtype,ibin,ihisto;
		int inum,jnum,itype,jtype,ibin;
		double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
		int ilist,jlist,klist,numneigh,**firstneigh;
		int ilist,jlist,numneigh,*firstneigh;
		double factor_lj,factor_coul;
		double delr1[3],delr2[3],rinv1,rinv2,rinv12,cs,theta;

		@@ -394,11 +397,9 @@ void ComputeADF::compute_array()
		double **x = atom->x;
		int *type = atom->type;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		double *special_coul = force->special_coul;
		double *special_lj = force->special_lj;
		int newton_pair = force->newton_pair;

		for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];

src/compute_angle_local.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ enum{THETA,ENG,VARIABLE};

		ComputeAngleLocal::ComputeAngleLocal(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg),
		bstyle(NULL), vstr(NULL), vvar(NULL), tstr(NULL), vlocal(NULL), alocal(NULL)
		bstyle(NULL), vvar(NULL), tstr(NULL), vstr(NULL), vlocal(NULL), alocal(NULL)
		{
		if (narg < 4) error->all(FLERR,"Illegal compute angle/local command");

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