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Fix bug with v remap option in Kokkos fix deform

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This commit is contained in:
Stan Gerald Moore
2021-08-20 16:08:06 -06:00
parent ee5273fbb1
commit 7c61e96f0b
4 changed files with 5 additions and 12 deletions
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8
src/KOKKOS/domain_kokkos.cpp
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@ -27,14 +27,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
DomainKokkos::DomainKokkos(LAMMPS *lmp) : Domain(lmp) {} DomainKokkos::DomainKokkos(LAMMPS *lmp) : Domain(lmp) {
/* ---------------------------------------------------------------------- */
void DomainKokkos::init()
{
atomKK = (AtomKokkos *) atom; atomKK = (AtomKokkos *) atom;
Domain::init();
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

1
src/KOKKOS/domain_kokkos.h
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@ -30,7 +30,6 @@ class DomainKokkos : public Domain {
public: public:
DomainKokkos(class LAMMPS *); DomainKokkos(class LAMMPS *);
~DomainKokkos() {} ~DomainKokkos() {}
void init();
void reset_box(); void reset_box();
void pbc(); void pbc();
void remap_all(); void remap_all();

6
src/KOKKOS/fix_deform_kokkos.cpp
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@ -38,7 +38,7 @@ using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
using namespace MathConst; using namespace MathConst;
enum{NONE,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE}; enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE}; enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -143,7 +143,7 @@ void FixDeformKokkos::end_of_step()
// set new box size for VOLUME dims that are linked to other dims // set new box size for VOLUME dims that are linked to other dims
// NOTE: still need to set h_rate for these dims // NOTE: still need to set h_rate for these dims
for (int i = 0; i < 3; i++) { for (i = 0; i < 3; i++) {
if (set[i].style != VOLUME) continue; if (set[i].style != VOLUME) continue;
if (set[i].substyle == ONE_FROM_ONE) { if (set[i].substyle == ONE_FROM_ONE) {
@ -227,7 +227,7 @@ void FixDeformKokkos::end_of_step()
// tilt_target can be large positive or large negative value // tilt_target can be large positive or large negative value
// add/subtract box lengths until tilt_target is closest to current value // add/subtract box lengths until tilt_target is closest to current value
int idenom; int idenom = 0;
if (i == 5) idenom = 0; if (i == 5) idenom = 0;
else if (i == 4) idenom = 0; else if (i == 4) idenom = 0;
else if (i == 3) idenom = 1; else if (i == 3) idenom = 1;

2
src/domain.cpp
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@ -175,7 +175,7 @@ void Domain::init()
deform_flag = deform_vremap = deform_groupbit = 0; deform_flag = deform_vremap = deform_groupbit = 0;
for (int i = 0; i < modify->nfix; i++) for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) { if (utils::strmatch(modify->fix[i]->style,"^deform")) {
deform_flag = 1; deform_flag = 1;
if (((FixDeform *) modify->fix[i])->remapflag == Domain::V_REMAP) { if (((FixDeform *) modify->fix[i])->remapflag == Domain::V_REMAP) {
deform_vremap = 1; deform_vremap = 1;