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Hiding compile bugs in temporary files

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This commit is contained in:
jtclemm
2023-10-30 20:48:20 -06:00
parent 0fb7fd9a80
commit 89150877a2
4 changed files with 48 additions and 23 deletions
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35
src/RHEO/pair_rheo_react.cpp
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@ -60,8 +60,8 @@ PairRHEOReact::PairRHEOReact(LAMMPS *lmp) : Pair(lmp),
int tmp1, tmp2;
int index = atom->find_custom("react_nbond", tmp1, tmp2);
if (index == -1) {
id_fix_pa = utils::strdup("pair_rheo_react_fix_property_atom");
modify->add_fix(fmt::format("{} all property/atom i_react_nbond", id_fix_pa));
id_fix = utils::strdup("pair_rheo_react_fix_property_atom");
modify->add_fix(fmt::format("{} all property/atom i_react_nbond", id_fix));
index = atom->find_custom("nbond", tmp1, tmp2);
}
nbond = atom->ivector[index];
@ -125,11 +125,9 @@ void PairRHEOReact::compute(int eflag, int vflag)
double **v = atom->v;
double **f = atom->f;
int *type = atom->type;
int *phase = atom->phase;
int *status = atom->status;
int *mask = atom->mask;
int *nbond = atom->ivector[index_nb];
int *surface = atom->surface;
double *rsurf = atom->dvector[index_rsurf];
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
@ -151,7 +149,7 @@ void PairRHEOReact::compute(int eflag, int vflag)
for(i = 0; i < nmax; i++) {
dbond[i] = 0;
}
/*
// loop over neighbors of my atoms
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
@ -167,23 +165,25 @@ void PairRHEOReact::compute(int eflag, int vflag)
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
data = &alldata[2*jj];
// If not bonded and there's an internal fluid particle, unsave any data and skip
if (!(saved[jj] == 1 && data[0] > 0)) {
if ((phase[i] <= FixRHEO::FLUID_MAX && rsurf[i] > rlimit[itype][jtype]) || (phase[j] <= FixRHEO::FLUID_MAX && rsurf[j] > rlimit[itype][jtype])) {
if ((status[i] <= FixRHEO::FLUID_MAX && rsurf[i] > rlimit[itype][jtype]) || (status[j] <= FixRHEO::FLUID_MAX && rsurf[j] > rlimit[itype][jtype])) {
saved[jj] = 0;
continue;
}
}
// If both are solid, unbond and skip
if ((phase[i] == FixRHEO::SOLID || phase[i] == FixRHEO::FREEZING) &&
(phase[j] == FixRHEO::SOLID || phase[j] == FixRHEO::FREEZING)) {
if ((status[i] == FixRHEO::SOLID || status[i] == FixRHEO::FREEZING) &&
(status[j] == FixRHEO::SOLID || status[j] == FixRHEO::FREEZING)) {
//If bonded, deincrement
if (saved[jj] == 1 && data[0] > 0) {
dbond[i] --;
@ -245,7 +245,7 @@ void PairRHEOReact::compute(int eflag, int vflag)
if (data[0] <= 0) {
// Skip if either is fluid (only include r+s or r+r since already skipped s+s)
if (phase[i] <= FixRHEO::FLUID_MAX || phase[j] <= FixRHEO::FLUID_MAX) continue;
if (status[i] <= FixRHEO::FLUID_MAX || status[j] <= FixRHEO::FLUID_MAX) continue;
// Skip if out of contact
if (rsq > sigma[itype][jtype]*sigma[itype][jtype]) continue;
@ -315,10 +315,11 @@ void PairRHEOReact::compute(int eflag, int vflag)
// If it has bonds it is reactive (no shifting)
// If a reactive particle breaks all bonds, return to fluid
// Keep it non-shifting for this timestep to be safe
if (nbond[i] != 0 && phase[i] <= FixRHEO::FLUID_MAX) phase[i] = FixRHEO::FLUID_NO_SHIFT;
if (nbond[i] != 0 && status[i] <= FixRHEO::FLUID_MAX) status[i] = FixRHEO::FLUID_NO_SHIFT;
}
if (vflag_fdotr) virial_fdotr_compute();
*/
}
/* ----------------------------------------------------------------------
@ -410,7 +411,7 @@ void PairRHEOReact::coeff(int narg, char **arg)
void PairRHEOReact::init_style()
{
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->history = 1;
//neighbor->requests[irequest]->history = 1;
if (fix_history == nullptr) {
@ -432,10 +433,10 @@ void PairRHEOReact::init_style()
fix_dummy = nullptr;
}
int temp_flag;
index_rsurf = atom->find_custom("rsurf", temp_flag);
if ((index_rsurf < 0) || (temp_flag != 1))
error->all(FLERR, "Pair rheo/react can't find fix property/atom rsurf");
//int temp_flag;
//index_rsurf = atom->find_custom("rsurf", temp_flag);
//if ((index_rsurf < 0) || (temp_flag != 1))
// error->all(FLERR, "Pair rheo/react can't find fix property/atom rsurf");
}
/* ----------------------------------------------------------------------
@ -443,6 +444,7 @@ void PairRHEOReact::init_style()
------------------------------------------------------------------------- */
void PairRHEOReact::setup() {
/*
int ifix = modify->find_fix_by_style("rheo");
if (ifix == -1) error->all(FLERR, "Using pair rheo/react without fix rheo");
fix_rheo = ((FixRHEO *) modify->fix[ifix]);
@ -452,6 +454,7 @@ void PairRHEOReact::setup() {
if (force->newton_pair == 0) error->all(FLERR,
"Pair rheo/react needs newton pair on for bond changes to be consistent");
*/
}
/* ----------------------------------------------------------------------

7
src/RHEO/pair_rheo_react.h
View File

@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class PairRHEOReact : public Pair {
public:
PairRHEOReact(class LAMMPS *);
virtual ~PairRHEOReact() override;
virtual void compute(int, int) override;
~PairRHEOReact() override;
void compute(int, int) override;
void settings(int, char **) override;
void coeff(int, char **) override;
void init_style() override;
@ -49,6 +49,9 @@ class PairRHEOReact : public Pair {
int *dbond, *nbond;
double dt;
int index_nb, nmax;
char *id_fix;
class FixDummy *fix_dummy;
class FixNeighHistory *fix_history;
class FixRHEO *fix_rheo;

24
src/RHEO/pair_rheo_tension.cpp
View File

@ -106,7 +106,7 @@ void PairRHEOTension::compute(int eflag, int vflag)
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
/*
int nmax = atom->nmax;
if (nmax_store <= nmax) {
memory->grow(ct, nmax, "atom:rheo_c_tension");
@ -173,6 +173,7 @@ void PairRHEOTension::compute(int eflag, int vflag)
comm->reverse_comm(this);
comm->forward_comm(this);
*/
}
/* ----------------------------------------------------------------------
@ -193,6 +194,14 @@ void PairRHEOTension::allocate()
memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairRHEOTension::settings(int narg, char **arg)
{
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
@ -208,7 +217,7 @@ void PairRHEOTension::coeff(int narg, char **arg)
utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi,error);
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi,error);
alpha_one = utils::numeric(FLERR, arg[2], false, lmp);
double alpha_one = utils::numeric(FLERR, arg[2], false, lmp);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
@ -232,7 +241,7 @@ void PairRHEOTension::setup()
auto fixes = modify->get_fix_by_style("rheo");
if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use pair rheo");
fix_rheo = dynamic_cast<FixRHEO *>(fixes[0]);
/*
compute_kernel = fix_rheo->compute_kernel;
compute_grad = fix_rheo->compute_grad;
compute_interface = fix_rheo->compute_interface;
@ -243,6 +252,7 @@ void PairRHEOTension::setup()
hsq = h * h;
hinv = 1.0 / h;
hinv3 = hinv * 3.0;
*/
}
/* ----------------------------------------------------------------------
@ -291,6 +301,7 @@ double PairRHEOTension::init_one(int i, int j)
int PairRHEOTension::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
{
/*
int i,j,k,m;
m = 0;
double *rho = atom->rho;
@ -307,12 +318,14 @@ int PairRHEOTension::pack_forward_comm(int n, int *list, double *buf, int /*pbc_
}
}
return m;
*/
}
/* ---------------------------------------------------------------------- */
void PairRHEOTension::unpack_forward_comm(int n, int first, double *buf)
{
/*
int i, k, m, last;
double *rho = atom->rho;
m = 0;
@ -327,6 +340,7 @@ void PairRHEOTension::unpack_forward_comm(int n, int first, double *buf)
rho[i] = buf[m++];
}
}
*/
}
@ -334,6 +348,7 @@ void PairRHEOTension::unpack_forward_comm(int n, int first, double *buf)
int PairRHEOTension::pack_reverse_comm(int n, int first, double *buf)
{
/*
int i, k, m, last;
double **fp_store = compute_interface->fp_store;
@ -346,12 +361,14 @@ int PairRHEOTension::pack_reverse_comm(int n, int first, double *buf)
}
return m;
*/
}
/* ---------------------------------------------------------------------- */
void PairRHEOTension::unpack_reverse_comm(int n, int *list, double *buf)
{
/*
int i, j, k, m;
double **fp_store = compute_interface->fp_store;
@ -362,4 +379,5 @@ void PairRHEOTension::unpack_reverse_comm(int n, int *list, double *buf)
fp_store[j][1] += buf[m++];
fp_store[j][2] += buf[m++];
}
*/
}

5
src/RHEO/pair_rheo_tension.h
View File

@ -29,6 +29,7 @@ class PairRHEOTension : public Pair {
PairRHEOTension(class LAMMPS *);
~PairRHEOTension() override;
void compute(int, int) override;
void settings(int, char **) override;
void coeff(int, char **) override;
void setup() override;
void init_style() override;
@ -41,8 +42,8 @@ class PairRHEOTension : public Pair {
protected:
int nmax_store;
double **nt, *ct;
double *alpha;
double hsq, hinv, hinv3;
double **alpha;
double h, hsq, hinv, hinv3;
void allocate();