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Creating persistent h_rate variable

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This commit is contained in:
jtclemm
2023-06-14 15:14:19 -06:00
parent f75eda4bf4
commit 60173c477d
1 changed files with 23 additions and 10 deletions
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31
src/fix_deform.cpp
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@ -47,7 +47,7 @@ enum{NOCOUPLE=0,XYZ,XY,YZ,XZ};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
irregular(nullptr), set(nullptr) irregular(nullptr), set(nullptr), id_temp(nullptr), id_press(nullptr)
{ {
if (narg < 4) error->all(FLERR,"Illegal fix deform command"); if (narg < 4) error->all(FLERR,"Illegal fix deform command");
@ -538,6 +538,16 @@ irregular(nullptr), set(nullptr)
modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp)); modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
pflag = 1; pflag = 1;
} }
// initialize all rates to 0.0 in constructor instead of init so values persist
// across run statements and ghosts have correct velocities until the destructor
h_rate = domain->h_rate;
h_ratelo = domain->h_ratelo;
for (int i = 0; i < 3; i++)
h_rate[i] = h_ratelo[i] = 0.0;
for (int i = 3; i < 6; i++)
h_rate[i] = 0.0;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -774,15 +784,10 @@ void FixDeform::init()
} }
// set domain->h_rate values for use by domain and other fixes/computes // set domain->h_rate values for use by domain and other fixes/computes
// initialize all rates to 0.0
// cannot set here for TRATE,VOLUME,WIGGLE,VARIABLE,PRESSURE since not constant // cannot set here for TRATE,VOLUME,WIGGLE,VARIABLE,PRESSURE since not constant
// if iso style is used, these will also not be constant // if iso style is used, these will also not be constant
h_rate = domain->h_rate;
h_ratelo = domain->h_ratelo;
for (int i = 0; i < 3; i++) { for (int i = 0; i < 3; i++) {
h_rate[i] = h_ratelo[i] = 0.0;
if (set[i].style == FINAL || set[i].style == DELTA || if (set[i].style == FINAL || set[i].style == DELTA ||
set[i].style == SCALE || set[i].style == VEL || set[i].style == SCALE || set[i].style == VEL ||
set[i].style == ERATE) { set[i].style == ERATE) {
@ -797,7 +802,6 @@ void FixDeform::init()
} }
for (int i = 3; i < 6; i++) { for (int i = 3; i < 6; i++) {
h_rate[i] = 0.0;
if (set[i].style == FINAL || set[i].style == DELTA || if (set[i].style == FINAL || set[i].style == DELTA ||
set[i].style == VEL || set[i].style == ERATE) { set[i].style == VEL || set[i].style == ERATE) {
if (delt != 0.0) if (delt != 0.0)
@ -1394,8 +1398,10 @@ void FixDeform::set_iso()
void FixDeform::write_restart(FILE *fp) void FixDeform::write_restart(FILE *fp)
{ {
if (comm->me == 0) { if (comm->me == 0) {
int size = 7 * sizeof(Set); int size = 9 * sizeof(double) + 7 * sizeof(Set);
fwrite(&size,sizeof(int),1,fp); fwrite(&size,sizeof(int),1,fp);
fwrite(h_rate,sizeof(double),6,fp);
fwrite(h_ratelo,sizeof(double),3,fp);
fwrite(set,sizeof(Set),7,fp); fwrite(set,sizeof(Set),7,fp);
} }
} }
@ -1406,8 +1412,15 @@ void FixDeform::write_restart(FILE *fp)
void FixDeform::restart(char *buf) void FixDeform::restart(char *buf)
{ {
int n = 0;
auto list = (double *) buf;
for (int i = 0; i < 6; i++)
h_rate[i] = list[n++];
for (int i = 0; i < 3; i++)
h_ratelo[i] = list[n++];
int samestyle = 1; int samestyle = 1;
Set *set_restart = (Set *) buf; Set *set_restart = (Set *) &buf[n * sizeof(double)];
for (int i = 0; i < 7; ++i) { for (int i = 0; i < 7; ++i) {
// restore data from initial state // restore data from initial state
set[i].lo_initial = set_restart[i].lo_initial; set[i].lo_initial = set_restart[i].lo_initial;