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move creation of internal computes and variables before lmp->init() so they are initialized

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This commit is contained in:
Axel Kohlmeyer
2023-07-21 11:25:44 -04:00
parent 2da908190b
commit 9669bf3d3b
1 changed files with 16 additions and 24 deletions
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40
src/reset_atoms_image.cpp
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@ -61,6 +61,22 @@ void ResetAtomsImage::command(int narg, char **arg)
MPI_Barrier(world);
double time1 = platform::walltime();
// create computes and variables
// must come before lmp->init so the computes are properly initialized
auto frags = modify->add_compute("frags_r_i_f all fragment/atom single yes");
auto chunk = modify->add_compute("chunk_r_i_f all chunk/atom c_frags_r_i_f compress yes");
auto flags = modify->add_compute("flags_r_i_f all property/atom ix iy iz");
input->variable->set("ix_r_i_f atom c_flags_r_i_f[1]");
input->variable->set("iy_r_i_f atom c_flags_r_i_f[2]");
input->variable->set("iz_r_i_f atom c_flags_r_i_f[3]");
auto ifmin = modify->add_compute("ifmin_r_i_f all reduce/chunk chunk_r_i_f min "
"v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
auto ifmax = modify->add_compute("ifmax_r_i_f all reduce/chunk chunk_r_i_f max "
"v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
auto cdist = modify->add_compute("cdist_r_i_f all chunk/spread/atom chunk_r_i_f "
"c_ifmax_r_i_f[*] c_ifmin_r_i_f[*]");
// initialize system since comm->borders() will be invoked
lmp->init();
@ -77,32 +93,8 @@ void ResetAtomsImage::command(int narg, char **arg)
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal + atom->nghost);
// create computes and variables
auto frags = modify->add_compute("frags_r_i_f all fragment/atom single yes");
auto chunk = modify->add_compute("chunk_r_i_f all chunk/atom c_frags_r_i_f compress yes");
auto flags = modify->add_compute("flags_r_i_f all property/atom ix iy iz");
input->variable->set("ix_r_i_f atom c_flags_r_i_f[1]");
input->variable->set("iy_r_i_f atom c_flags_r_i_f[2]");
input->variable->set("iz_r_i_f atom c_flags_r_i_f[3]");
auto ifmin = modify->add_compute("ifmin_r_i_f all reduce/chunk chunk_r_i_f min "
"v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
auto ifmax = modify->add_compute("ifmax_r_i_f all reduce/chunk chunk_r_i_f max "
"v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
auto cdist = modify->add_compute("cdist_r_i_f all chunk/spread/atom chunk_r_i_f "
"c_ifmax_r_i_f[*] c_ifmin_r_i_f[*]");
// trigger computes
// need to first initialize compute flags to allow this input script command prior
// to a first run/minimize. this is b/c internal variables are evaulated which
// invoke computes that will trigger an error unless they are initialized
frags->init_flags();
chunk->init_flags();
flags->init_flags();
ifmin->init_flags();
ifmax->init_flags();
cdist->init_flags();
frags->compute_peratom();
chunk->compute_peratom();
flags->compute_peratom();