diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b3c0a70e4a..418bdd0dba 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -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}) ###################################### diff --git a/lib/latte/Install.py b/lib/latte/Install.py index 3b211858dd..1e1f3040c2 100644 --- a/lib/latte/Install.py +++ b/lib/latte/Install.py @@ -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 diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index e96b0f38e3..bf7f3e2f8f 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -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 diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp index 6e6239f076..885a051b5b 100644 --- a/src/compute_adf.cpp +++ b/src/compute_adf.cpp @@ -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]; diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp index 95faad54ad..cf5c9e808d 100644 --- a/src/compute_angle_local.cpp +++ b/src/compute_angle_local.cpp @@ -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"); diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index 6a179cf1b4..72ce2b5f8d 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -39,7 +39,7 @@ enum{DIST,VELVIB,OMEGA,ENGTRANS,ENGVIB,ENGROT,ENGPOT,FORCE,VARIABLE}; ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), - bstyle(NULL), vstr(NULL), vvar(NULL), dstr(NULL), vlocal(NULL), alocal(NULL) + bstyle(NULL), vvar(NULL), dstr(NULL), vstr(NULL), vlocal(NULL), alocal(NULL) { if (narg < 4) error->all(FLERR,"Illegal compute bond/local command"); diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp index 7444630090..919081236c 100644 --- a/src/compute_dihedral_local.cpp +++ b/src/compute_dihedral_local.cpp @@ -40,7 +40,7 @@ enum{PHI,VARIABLE}; ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), - bstyle(NULL), vstr(NULL), vvar(NULL), pstr(NULL), vlocal(NULL), alocal(NULL) + bstyle(NULL), vvar(NULL), pstr(NULL), vstr(NULL), vlocal(NULL), alocal(NULL) { if (narg < 4) error->all(FLERR,"Illegal compute dihedral/local command"); diff --git a/src/deprecated.cpp b/src/deprecated.cpp index 2f2282f07c..b937482669 100644 --- a/src/deprecated.cpp +++ b/src/deprecated.cpp @@ -36,7 +36,7 @@ static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) /* ---------------------------------------------------------------------- */ -void Deprecated::command(int narg, char **arg) +void Deprecated::command(int /* narg */, char ** /* arg */) { if (strcmp(input->command,"DEPRECATED") == 0) { writemsg(lmp,"\nCommand 'DEPRECATED' is a dummy command\n\n",0);