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Fix misc. warnings (#1076)

This commit is contained in:
Daniel Schwen 2018-08-24 13:09:36 -06:00
parent 92a4dc25b1
commit 38a998c03c
28 changed files with 63 additions and 95 deletions
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6
src/BODY/body_rounded_polyhedron.cpp
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@ -96,7 +96,7 @@ int BodyRoundedPolyhedron::nedges(AtomVecBody::Bonus *bonus)
{
int nvertices = bonus->ivalue[0];
int nedges = bonus->ivalue[1];
int nfaces = bonus->ivalue[2];
//int nfaces = bonus->ivalue[2];
if (nvertices == 1) return 0;
else if (nvertices == 2) return 1;
return nedges; //(nvertices+nfaces-2); // Euler's polyon formula: V-E+F=2
@ -463,7 +463,7 @@ void BodyRoundedPolyhedron::output(int ibonus, int m, double *values)
int BodyRoundedPolyhedron::image(int ibonus, double flag1, double /*flag2*/,
int *&ivec, double **&darray)
{
int j, nelements;
int nelements;
double p[3][3];
double *x, rrad;
@ -488,7 +488,7 @@ int BodyRoundedPolyhedron::image(int ibonus, double flag1, double /*flag2*/,
nelements = nvertices;
} else {
int nfaces = bonus->ivalue[2];
//int nfaces = bonus->ivalue[2];
int nedges = bonus->ivalue[1]; //nvertices + nfaces - 2;
if (nvertices == 2) nedges = 1; // special case: rods
double* edge_ends = &bonus->dvalue[3*nvertices];

16
src/BODY/fix_wall_body_polygon.cpp
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@ -310,9 +310,6 @@ void FixWallBodyPolygon::post_force(int /*vflag*/)
rsq = dx*dx + dy*dy + dz*dz;
if (rsq > radius[i]*radius[i]) continue;
double r = sqrt(rsq);
double rsqinv = 1.0 / rsq;
if (dnum[i] == 0) body2space(i);
npi = dnum[i];
ifirst = dfirst[i];
@ -478,9 +475,8 @@ int FixWallBodyPolygon::vertex_against_wall(int i, double wall_pos,
Contact* contact_list, int &num_contacts, double* /*facc*/)
{
int ni, npi, ifirst, interact;
double xpi[3], xpj[3], dist, eradi, rradi;
double fx, fy, fz, rx, ry, rz;
int nlocal = atom->nlocal;
double xpi[3], eradi, rradi;
double fx, fy, fz;
npi = dnum[i];
ifirst = dfirst[i];
@ -499,9 +495,9 @@ int FixWallBodyPolygon::vertex_against_wall(int i, double wall_pos,
xpi[1] = x[i][1] + discrete[ifirst+ni][1];
xpi[2] = x[i][2] + discrete[ifirst+ni][2];
int mode, contact, p2vertex;
double d, R, hi[3], t, delx, dely, delz, fpair, shift;
double xj[3], rij;
int mode, contact;
double d, R, hi[3], delx, dely, delz, fpair;
double rij;
// compute the distance from the vertex xpi to the wall
@ -671,7 +667,7 @@ void FixWallBodyPolygon::contact_forces(Contact& contact, double j_a,
double** x, double** v, double** angmom, double** f,
double** torque, double* vwall, double* facc)
{
int ibody,ibonus,ifirst, jefirst, ni;
int ibody,ibonus,ifirst, ni;
double fx,fy,fz,delx,dely,delz,rsq,rsqinv;
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double fn[3],ft[3],vi[3];

15
src/BODY/fix_wall_body_polyhedron.cpp
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@ -213,7 +213,7 @@ void FixWallBodyPolyhedron::setup(int vflag)
void FixWallBodyPolyhedron::post_force(int /*vflag*/)
{
double vwall[3],dx,dy,dz,del1,del2,delxy,delr,rsq,eradi,rradi,wall_pos;
double vwall[3],dx,dy,dz,del1,del2,rsq,eradi,rradi,wall_pos;
int i,ni,npi,ifirst,nei,iefirst,nfi,iffirst,side;
double facc[3];
@ -325,9 +325,6 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/)
rsq = dx*dx + dy*dy + dz*dz;
if (rsq > radius[i]*radius[i]) continue;
double r = sqrt(rsq);
double rsqinv = 1.0 / rsq;
if (dnum[i] == 0) body2space(i);
npi = dnum[i];
ifirst = dfirst[i];
@ -359,8 +356,7 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/)
edge[iefirst+ni][5] = 0;
}
int interact, num_contacts, done;
double delta_a, delta_ua, j_a;
int interact, num_contacts;
Contact contact_list[MAX_CONTACTS];
num_contacts = 0;
@ -550,7 +546,6 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos,
{
int ni, nei, mode, contact;
double rradi;
int nlocal = atom->nlocal;
nei = ednum[i];
rradi = rounded_radius[i];
@ -702,10 +697,10 @@ void FixWallBodyPolyhedron::contact_forces(int ibody,
double fx, double fy, double fz, double** x, double** v, double** angmom,
double** f, double** torque, double* vwall)
{
int ibonus,jbonus;
int ibonus;
double fxt,fyt,fzt,rsq,rsqinv;
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double fn[3],ft[3],vi[3],vj[3];
double fn[3],ft[3],vi[3];
double *quat, *inertia;
AtomVecBody::Bonus *bonus;
@ -787,7 +782,7 @@ void FixWallBodyPolyhedron::contact_forces(Contact& contact, double j_a,
double** x, double** v, double** angmom, double** f,
double** torque, double* vwall, double* facc)
{
int ibody,ibonus,ifirst, jefirst, ni;
int ibody,ibonus,ifirst,ni;
double fx,fy,fz,delx,dely,delz,rsq,rsqinv;
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double fn[3],ft[3],vi[3];

11
src/BODY/pair_body_rounded_polygon.cpp
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@ -105,10 +105,9 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype;
int ni,nj,npi,npj,ifirst,jfirst;
int nei,nej,iefirst,jefirst;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fx,fy,fz;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl;
double rsq,rsqinv,r,radi,radj,eradi,eradj,rradi,rradj,k_nij,k_naij;
double xi[3],xj[3],fi[3],fj[3],ti[3],tj[3],facc[3];
double *dxi,*dxj;
double xi[3],xj[3],facc[3];
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
@ -709,9 +708,8 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j,
int ni, npi, ifirst, nei, iefirst;
int nj, npj, jfirst, nej, jefirst;
double xpi[3], xpj[3], dist, eradi, eradj, rradi, rradj;
double fx, fy, fz, rx, ry, rz, energy;
double fx, fy, fz, energy;
int interact;
int nlocal = atom->nlocal;
npi = dnum[i];
ifirst = dfirst[i];
@ -758,7 +756,7 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j,
int mode, contact, p2vertex;
double d, R, hi[3], t, delx, dely, delz, fpair, shift;
double xj[3], rij;
double rij;
// loop through body j's edges
@ -781,6 +779,7 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j,
if (mode == VERTEXI) p2vertex = edge[jefirst+nj][0];
else if (mode == VERTEXJ) p2vertex = edge[jefirst+nj][1];
// double xj[3];
// p2.body2space(p2vertex, xj);
xpj[0] = x[j][0] + discrete[jfirst+p2vertex][0];
xpj[1] = x[j][1] + discrete[jfirst+p2vertex][1];

19
src/BODY/pair_body_rounded_polyhedron.cpp
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@ -603,7 +603,7 @@ void PairBodyRoundedPolyhedron::sphere_against_sphere(int ibody, int jbody,
{
double rradi,rradj,contact_dist;
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double rij,rsqinv,R,fx,fy,fz,fn[3],ft[3],fpair,shift,energy;
double rij,rsqinv,R,fx,fy,fz,fn[3],ft[3],fpair,energy;
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
@ -685,7 +685,7 @@ void PairBodyRoundedPolyhedron::sphere_against_edge(int ibody, int jbody,
{
int ni,nei,ifirst,iefirst,npi1,npi2,ibonus;
double xi1[3],xi2[3],vti[3],h[3],fn[3],ft[3],d,t;
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,shift,energy;
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,energy;
double rradi,rradj,contact_dist;
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double *quat, *inertia;
@ -835,7 +835,7 @@ void PairBodyRoundedPolyhedron::sphere_against_face(int ibody, int jbody,
{
int ni,nfi,inside,ifirst,iffirst,npi1,npi2,npi3,ibonus,tmp;
double xi1[3],xi2[3],xi3[3],ui[3],vi[3],vti[3],n[3],h[3],fn[3],ft[3],d;
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,shift,energy;
double delx,dely,delz,rsq,rij,rsqinv,R,fx,fy,fz,fpair,energy;
double rradi,rradj,contact_dist;
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double *quat, *inertia;
@ -988,7 +988,7 @@ int PairBodyRoundedPolyhedron::edge_against_edge(int ibody, int jbody,
int itype, int jtype, double** x, Contact* contact_list, int &num_contacts,
double &evdwl, double* facc)
{
int ni,nei,nj,nej,contact,interact;
int ni,nei,nj,nej,interact;
double rradi,rradj,energy;
nei = ednum[ibody];
@ -1045,7 +1045,7 @@ int PairBodyRoundedPolyhedron::edge_against_face(int ibody, int jbody,
int itype, int jtype, double** x, Contact* contact_list, int &num_contacts,
double &evdwl, double* facc)
{
int ni,nei,nj,nfj,contact,interact;
int ni,nei,nj,nfj,interact;
double rradi,rradj,energy;
nei = ednum[ibody];
@ -1118,7 +1118,7 @@ int PairBodyRoundedPolyhedron::interaction_edge_to_edge(int ibody,
int ifirst,iefirst,jfirst,jefirst,npi1,npi2,npj1,npj2,interact;
double xi1[3],xi2[3],xpj1[3],xpj2[3];
double r,t1,t2,h1[3],h2[3];
double contact_dist, shift;
double contact_dist;
double** x = atom->x;
double** v = atom->v;
@ -1314,7 +1314,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
// determine the intersection of the edge to the face
double hi1[3], hi2[3], d1, d2, contact_dist, shift;
double hi1[3], hi2[3], d1, d2, contact_dist;
int inside1 = 0;
int inside2 = 0;
@ -2345,9 +2345,8 @@ void PairBodyRoundedPolyhedron::find_unique_contacts(Contact* contact_list,
void PairBodyRoundedPolyhedron::sanity_check()
{
double x1[3],x2[3],x3[3],x4[3],h_a[3],h_b[3],d_a,d_b,u[3],v[3],n[3];
double x1[3],x2[3],x3[3],x4[3],h_a[3],h_b[3],d_a,d_b;
double a[3],b[3],t_a,t_b;
int inside_a, inside_b;
x1[0] = 0; x1[1] = 3; x1[2] = 0;
x2[0] = 3; x2[1] = 0; x2[2] = 0;
@ -2364,9 +2363,11 @@ void PairBodyRoundedPolyhedron::sanity_check()
h_a[0], h_a[1], h_a[2], h_b[0], h_b[1], h_b[2], t_a, t_b, d_a, d_b);
*/
/*
int inside_a, inside_b;
int mode = edge_face_intersect(x1, x2, x3, a, b, h_a, h_b, d_a, d_b,
inside_a, inside_b);
double u[3],v[3],n[3];
MathExtra::sub3(x2, x1, u);
MathExtra::sub3(x3, x1, v);
MathExtra::cross3(u, v, n);

1
src/RIGID/fix_rigid.cpp
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@ -1030,7 +1030,6 @@ void FixRigid::enforce2d()
void FixRigid::compute_forces_and_torques()
{
int i,ibody;
double dtfm;
// sum over atoms to get force and torque on rigid body

4
src/RIGID/fix_rigid_nh.cpp
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@ -591,9 +591,9 @@ void FixRigidNH::initial_integrate(int vflag)
void FixRigidNH::final_integrate()
{
int i,ibody;
int ibody;
double tmp,scale_t[3],scale_r;
double dtfm,xy,xz,yz;
double dtfm;
double mbody[3],tbody[3],fquat[4];
double dtf2 = dtf * 2.0;

2
src/RIGID/fix_rigid_nh_small.cpp
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@ -618,7 +618,7 @@ void FixRigidNHSmall::initial_integrate(int vflag)
void FixRigidNHSmall::final_integrate()
{
int i,ibody;
int ibody;
double tmp,scale_t[3],scale_r;
double dtfm;
double mbody[3],tbody[3],fquat[4];

1
src/SNAP/compute_snav_atom.h
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@ -45,7 +45,6 @@ class ComputeSNAVAtom : public Compute {
double *radelem;
double *wjelem;
class SNA** snaptr;
double cutmax;
int quadraticflag;
};

1
src/SPIN/compute_spin.h
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@ -33,7 +33,6 @@ class ComputeSpin : public Compute {
private:
double kb,hbar;
int usecenter;
void allocate();
};

2
src/USER-BOCS/fix_bocs.cpp
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@ -625,11 +625,9 @@ void FixBocs::init()
// NJD MRD 2 functions
int FixBocs::read_F_table( char *filename, int p_basis_type )
{
char separator = ',';
FILE *fpi;
int N_columns = 2, n_entries = 0, i;
float f1, f2;
double n1, n2;
int test_sscanf;
double **data = (double **) calloc(N_columns,sizeof(double *));
char * line = (char *) calloc(200,sizeof(char));

4
src/USER-DPD/fix_rx.cpp
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@ -729,7 +729,7 @@ void FixRX::setup_pre_force(int /*vflag*/)
void FixRX::pre_force(int /*vflag*/)
{
TimerType timer_start = getTimeStamp();
//TimerType timer_start = getTimeStamp();
int nlocal = atom->nlocal;
int nghost = atom->nghost;
@ -808,7 +808,7 @@ void FixRX::pre_force(int /*vflag*/)
comm->forward_comm_fix(this);
if(localTempFlag) delete [] dpdThetaLocal;
TimerType timer_stop = getTimeStamp();
//TimerType timer_stop = getTimeStamp();
double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE);

2
src/USER-INTEL/fix_intel.cpp
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@ -724,11 +724,13 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
lmp_ft * _noalias const f = (lmp_ft *) lmp->atom->f[0] + out_offset;
if (atom->torque) {
if (f_in[1].w)
{
if (f_in[1].w == 1)
error->all(FLERR,"Bad matrix inversion in mldivide3");
else
error->all(FLERR,
"Sphere particles not yet supported for gayberne/intel");
}
}
int packthreads;

1
src/USER-INTEL/fix_nh_intel.cpp
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@ -464,7 +464,6 @@ void FixNHIntel::nve_x()
{
double * _noalias const x = atom->x[0];
double * _noalias const v = atom->v[0];
const double * _noalias const f = atom->f[0];
// x update by full step only for atoms in group

7
src/USER-INTEL/fix_nve_asphere_intel.cpp
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@ -81,10 +81,6 @@ void FixNVEAsphereIntel::setup(int vflag)
void FixNVEAsphereIntel::initial_integrate(int /*vflag*/)
{
double dtfm;
double inertia[3],omega[3];
double *shape,*quat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
double * _noalias const x = atom->x[0];
@ -94,7 +90,6 @@ void FixNVEAsphereIntel::initial_integrate(int /*vflag*/)
double **angmom = atom->angmom;
double **torque = atom->torque;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
@ -143,8 +138,6 @@ void FixNVEAsphereIntel::final_integrate()
{
if (neighbor->ago == 0) reset_dt();
double dtfm;
double * _noalias const v = atom->v[0];
const double * _noalias const f = atom->f[0];
double * _noalias const angmom = atom->angmom[0];

2
src/USER-INTEL/intel_intrinsics_airebo.h
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@ -2243,7 +2243,7 @@ public:
FVEC_BINOP(*, mul)
FVEC_BINOP(/, div)
VEC_INLINE static void gather_prefetch0(const ivec &idx, const void * mem) {}
VEC_INLINE static void gather_prefetch0(const ivec & /*idx*/, const void * /*mem*/) {}
};
class avec {

7
src/USER-INTEL/nbin_intel.cpp
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@ -192,15 +192,10 @@ void NBinIntel::bin_atoms(IntelBuffers<flt_t,acc_t> * buffers) {
// ---------- Bin Atoms -------------
_fix->start_watch(TIME_HOST_NEIGHBOR);
const ATOM_T * _noalias const x = buffers->get_x();
//const ATOM_T * _noalias const x = buffers->get_x();
int * _noalias const atombin = this->_atombin;
int * _noalias const binpacked = this->_binpacked;
const double sboxlo0 = bboxlo[0] + mbinxlo/bininvx;
const double sboxlo1 = bboxlo[1] + mbinylo/bininvy;
const double sboxlo2 = bboxlo[2] + mbinzlo/bininvz;
int i, ibin;
for (i = 0; i < mbins; i++) binhead[i] = -1;

8
src/USER-INTEL/npair_full_bin_ghost_intel.cpp
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@ -115,7 +115,6 @@ void NPairFullBinGhostIntel::fbi(const int /*offload*/, NeighList * list,
int nall_t = nall;
const int aend = nall;
const int pack_width = _fix->nbor_pack_width();
const ATOM_T * _noalias const x = buffers->get_x();
int * _noalias const firstneigh = buffers->firstneigh(list);
const int e_nall = nall_t;
@ -155,9 +154,6 @@ void NPairFullBinGhostIntel::fbi(const int /*offload*/, NeighList * list,
tagint * const molecule = atom->molecule;
#endif
int *molindex = atom->molindex;
int *molatom = atom->molatom;
Molecule **onemols = atom->avec->onemols;
int moltemplate;
if (molecular == 2) moltemplate = 1;
else moltemplate = 0;
@ -167,8 +163,8 @@ void NPairFullBinGhostIntel::fbi(const int /*offload*/, NeighList * list,
int tnum;
int *overflow;
double *timer_compute;
#ifdef _LMP_INTEL_OFFLOAD
double *timer_compute;
if (offload) {
timer_compute = _fix->off_watch_neighbor();
tnum = buffers->get_off_threads();
@ -311,7 +307,7 @@ void NPairFullBinGhostIntel::fbi(const int /*offload*/, NeighList * list,
int * _noalias const ttag = ncachetag + toffs;
// loop over all atoms in other bins in stencil, store every pair
int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
int ncount, oldbin = -9999999;
for (int i = ifrom; i < ito; i++) {
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;

6
src/USER-INTEL/npair_intel.cpp
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@ -109,8 +109,8 @@ void NPairIntel::bin_newton(const int /*offload*/, NeighList *list,
int tnum;
int *overflow;
double *timer_compute;
#ifdef _LMP_INTEL_OFFLOAD
double *timer_compute;
if (offload) {
timer_compute = _fix->off_watch_neighbor();
tnum = buffers->get_off_threads();
@ -265,8 +265,9 @@ void NPairIntel::bin_newton(const int /*offload*/, NeighList *list,
int * _noalias itjtype;
// loop over all atoms in other bins in stencil, store every pair
int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
int istart, icount, ncount, oldbin = -9999999;
#ifdef LMP_INTEL_3BODY_FAST
int lane, max_chunk;
if (THREE) {
lane = 0;
max_chunk = 0;
@ -579,7 +580,6 @@ void NPairIntel::bin_newton(const int /*offload*/, NeighList *list,
int ns;
if (THREE) {
int alln = n;
ns = n - pack_offset;
atombin[i] = ns;
ns += n2 - pack_offset - maxnbors;

2
src/USER-MANIFOLD/manifold_sphere.h
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@ -40,7 +40,7 @@ namespace user_manifold {
nn[2] = 2*x[2];
}
virtual void H( double *x, double h[3][3] )
virtual void H( double * /*x*/, double h[3][3] )
{
h[0][1] = h[0][2] = h[1][0] = h[1][2] = h[2][0] = h[2][1] = 0.0;
h[0][0] = h[1][1] = h[2][2] = 2.0;

26
src/USER-MGPT/mgpt_linalg.cpp
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@ -81,8 +81,8 @@
#define const
#endif
static void transprod_generic(const double * restrict A,
const double * restrict B,
double * restrict C) {
const double * restrict B,
double * restrict C) {
const int lda = 8,n = mgpt_linalg::matrix_size;
int i,j,k;
double s;
@ -90,15 +90,15 @@ static void transprod_generic(const double * restrict A,
for(j = 0; j<n; j++) {
s = 0.0;
for(k = 1; k<=n; k++)
s = s + A[i*lda+k]*B[j*lda+k];
s = s + A[i*lda+k]*B[j*lda+k];
C[i*lda+(j+1)] = s;
}
}
static void transtrace3_generic(const double * restrict A,
const double * restrict B0,double * restrict tout0,
const double * restrict B1,double * restrict tout1,
const double * restrict B2,double * restrict tout2) {
const double * restrict B0,double * restrict tout0,
const double * restrict B1,double * restrict tout1,
const double * restrict B2,double * restrict tout2) {
const int lda = 8,n = mgpt_linalg::matrix_size;
double t0 = 0.0,t1 = 0.0,t2 = 0.0;
int i,j;
@ -116,16 +116,16 @@ static void transtrace3_generic(const double * restrict A,
*tout2 = t2;
}
static void transprod_error(const double * restrict A,
const double * restrict B,
double * restrict C) {
static void transprod_error(const double * restrict /*A*/,
const double * restrict /*B*/,
double * restrict /*C*/) {
printf("Linear algebra subroutines not initialized (transprod).\n");
exit(1);
}
static void transtrace3_error(const double * restrict A,
const double * restrict B0,double * restrict tout0,
const double * restrict B1,double * restrict tout1,
const double * restrict B2,double * restrict tout2) {
static void transtrace3_error(const double * restrict /*A*/,
const double * restrict /*B0*/,double * restrict /*tout0*/,
const double * restrict /*B1*/,double * restrict /*tout1*/,
const double * restrict /*B2*/,double * restrict /*tout2*/) {
printf("Linear algebra subroutines not initialized (transtrace3).\n");
exit(1);
}

1
src/USER-MISC/fix_bond_react.cpp
View File

@ -1558,7 +1558,6 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
// would someone want to change an angle type but not bond or atom types? (etc.) ...hopefully not yet
for (int i = 0; i < twomol->natoms; i++) {
if (landlocked_atoms[i][myrxn] == 0) {
int twomol_atomi = i+1;
for (int j = 0; j < twomol->num_bond[i]; j++) {
int twomol_atomj = twomol->bond_atom[i][j];
if (landlocked_atoms[twomol_atomj-1][myrxn] == 0) {

2
src/USER-MOFFF/angle_cosine_buck6d.cpp
View File

@ -56,7 +56,7 @@ AngleCosineBuck6d::~AngleCosineBuck6d()
void AngleCosineBuck6d::compute(int eflag, int vflag)
{
int i,i1,i2,i3,n,type,itype,jtype;
int i1,i2,i3,n,type,itype,jtype;
double delx1,dely1,delz1,delx2,dely2,delz2;
double eangle,f1[3],f3[3];
double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22;

5
src/USER-MOFFF/improper_inversion_harmonic.cpp
View File

@ -139,7 +139,6 @@ void ImproperInversionHarmonic::invang(const int &i1,const int &i2,
double upx,upy,upz,upn,rup,umx,umy,umz,umn,rum,wwr;
double rucb,rudb,rvcb,rvdb,rupupn,rumumn;
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
@ -242,7 +241,7 @@ void ImproperInversionHarmonic::invang(const int &i1,const int &i2,
f[i4][2] += f4[2];
}
double rb1x, rb1y, rb1z, rb2x, rb2y, rb2z, rb3x, rb3y, rb3z;
double rb3x, rb3y, rb3z;
if (evflag)
rb3x = vb1x - vb2x;
@ -253,7 +252,7 @@ void ImproperInversionHarmonic::invang(const int &i1,const int &i2,
vb3x,vb3y,vb3z,
vb2x,vb2y,vb2z,
rb3x,rb3y,rb3z);
}
}
/* ---------------------------------------------------------------------- */

1
src/USER-SMD/fix_smd_setvel.h
View File

@ -56,7 +56,6 @@ class FixSMDSetVel : public Fix {
int xvar,yvar,zvar,xstyle,ystyle,zstyle;
double foriginal[3],foriginal_all[3];
int force_flag;
int nlevels_respa;
int maxatom;
double **sforce;

2
src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
View File

@ -149,7 +149,7 @@ void FixSMD_TLSPH_ReferenceConfiguration::pre_exchange() {
if (updateFlag > 0) {
if (comm->me == 0) {
printf("**** updating ref config at step: %ld\n", update->ntimestep);
printf("**** updating ref config at step: " BIGINT_FORMAT "\n", update->ntimestep);
}
for (i = 0; i < nlocal; i++) {

2
src/fix_halt.cpp
View File

@ -184,7 +184,7 @@ void FixHalt::end_of_step()
// print message with ID of fix halt in case multiple instances
char str[128];
sprintf(str,"Fix halt %s condition met on step %ld with value %g",
sprintf(str,"Fix halt %s condition met on step " BIGINT_FORMAT " with value %g",
id,update->ntimestep,attvalue);
if (eflag == HARD) {

2
src/library.cpp
View File

@ -1515,7 +1515,7 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
if (lmp->atom->natoms != natoms_prev + n) {
char str[128];
sprintf(str,"Library warning in lammps_create_atoms, "
"invalid total atoms %ld %ld",lmp->atom->natoms,natoms_prev+n);
"invalid total atoms " BIGINT_FORMAT " %lld",lmp->atom->natoms,natoms_prev+n);
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,str);
}