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unify C++ errors and pass message to LAMMPS #1326

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Dec 2, 2021
Merged

unify C++ errors and pass message to LAMMPS #1326

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12 changes: 11 additions & 1 deletion source/api_cc/include/common.h
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Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,7 @@
#include "version.h"
#include "neighbor_list.h"
#include "AtomMap.h"
#include "errors.h"

#include "tensorflow/core/platform/env.h"
#include "tensorflow/core/public/session.h"
Expand Down Expand Up @@ -115,8 +116,17 @@ void
get_env_nthreads(int & num_intra_nthreads,
int & num_inter_nthreads);

/** @struct deepmd::deepmd_exception
**/

/**
* @brief Throw exception if TensorFlow doesn't work.
**/
struct
tf_exception: public std::exception {
tf_exception: public deepmd::deepmd_exception {
public:
tf_exception(): deepmd::deepmd_exception("TensorFlow Error!") {};
tf_exception(const std::string& msg): deepmd::deepmd_exception(std::string("TensorFlow Error: ") + msg) {};
};

/**
Expand Down
12 changes: 6 additions & 6 deletions source/api_cc/src/DeepPot.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -220,7 +220,7 @@ init (const std::string & model, const int & gpu_rank, const std::string & file_
model_version = "0.0";
}
if(! model_compatable(model_version)){
throw std::runtime_error(
throw deepmd::deepmd_exception(
"incompatable model: version " + model_version
+ " in graph, but version " + global_model_version
+ " supported ");
Expand Down Expand Up @@ -307,10 +307,10 @@ validate_fparam_aparam(const int & nloc,
const std::vector<VALUETYPE> &aparam)const
{
if (fparam.size() != dfparam) {
throw std::runtime_error("the dim of frame parameter provided is not consistent with what the model uses");
throw deepmd::deepmd_exception("the dim of frame parameter provided is not consistent with what the model uses");
}
if (aparam.size() != daparam * nloc) {
throw std::runtime_error("the dim of atom parameter provided is not consistent with what the model uses");
throw deepmd::deepmd_exception("the dim of atom parameter provided is not consistent with what the model uses");
}
}

Expand Down Expand Up @@ -552,7 +552,7 @@ init (const std::vector<std::string> & models, const int & gpu_rank, const std::
model_type = get_scalar<STRINGTYPE>("model_attr/model_type");
model_version = get_scalar<STRINGTYPE>("model_attr/model_version");
if(! model_compatable(model_version)){
throw std::runtime_error(
throw deepmd::deepmd_exception(
"incompatable model: version " + model_version
+ " in graph, but version " + global_model_version
+ " supported ");
Expand Down Expand Up @@ -636,10 +636,10 @@ validate_fparam_aparam(const int & nloc,
const std::vector<VALUETYPE> &aparam)const
{
if (fparam.size() != dfparam) {
throw std::runtime_error("the dim of frame parameter provided is not consistent with what the model uses");
throw deepmd::deepmd_exception("the dim of frame parameter provided is not consistent with what the model uses");
}
if (aparam.size() != daparam * nloc) {
throw std::runtime_error("the dim of atom parameter provided is not consistent with what the model uses");
throw deepmd::deepmd_exception("the dim of atom parameter provided is not consistent with what the model uses");
}
}

Expand Down
2 changes: 1 addition & 1 deletion source/api_cc/src/DeepTensor.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ init (const std::string & model,
model_type = get_scalar<STRINGTYPE>("model_attr/model_type");
model_version = get_scalar<STRINGTYPE>("model_attr/model_version");
if(! model_compatable(model_version)){
throw std::runtime_error(
throw deepmd::deepmd_exception(
"incompatable model: version " + model_version
+ " in graph, but version " + global_model_version
+ " supported ");
Expand Down
6 changes: 3 additions & 3 deletions source/api_cc/src/common.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -27,10 +27,10 @@ model_compatable(
std::vector<std::string> words_mv = split(model_version, ".");
std::vector<std::string> words_gmv = split(global_model_version, ".");
if(words_mv.size() != 2){
throw std::runtime_error("invalid graph model version string " + model_version);
throw deepmd::deepmd_exception("invalid graph model version string " + model_version);
}
if(words_gmv.size() != 2){
throw std::runtime_error("invalid supported model version string " + global_model_version);
throw deepmd::deepmd_exception("invalid supported model version string " + global_model_version);
}
int model_version_major = atoi(words_mv[0].c_str());
int model_version_minor = atoi(words_mv[1].c_str());
Expand Down Expand Up @@ -201,7 +201,7 @@ deepmd::
check_status(const tensorflow::Status& status) {
if (!status.ok()) {
std::cout << status.ToString() << std::endl;
throw deepmd::tf_exception();
throw deepmd::tf_exception(status.ToString());
}
}

Expand Down
9 changes: 6 additions & 3 deletions source/lib/include/errors.h
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,9 @@
#include <string>

namespace deepmd{
/**
* @brief General DeePMD-kit exception. Throw if anything doesn't work.
**/
struct
deepmd_exception: public std::runtime_error {
public:
Expand All @@ -12,9 +15,9 @@ namespace deepmd{
};

struct
deepmd_exception_oom: public std::runtime_error{
deepmd_exception_oom: public deepmd_exception{
public:
deepmd_exception_oom(): runtime_error("DeePMD-kit OOM!") {};
deepmd_exception_oom(const std::string& msg): runtime_error(std::string("DeePMD-kit OOM: ") + msg) {};
deepmd_exception_oom(): deepmd_exception("DeePMD-kit OOM!") {};
deepmd_exception_oom(const std::string& msg): deepmd_exception(std::string("DeePMD-kit OOM: ") + msg) {};
};
};
36 changes: 36 additions & 0 deletions source/lmp/pair_deepmd.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -379,7 +379,11 @@ void PairDeepMD::compute(int eflag, int vflag)
//cvflag_atom is the right flag for the cvatom matrix
if ( ! (eflag_atom || cvflag_atom) ) {
#ifdef HIGH_PREC
try {
deep_pot.compute (dener, dforce, dvirial, dcoord, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
#else
vector<float> dcoord_(dcoord.size());
vector<float> dbox_(dbox.size());
Expand All @@ -388,7 +392,11 @@ void PairDeepMD::compute(int eflag, int vflag)
vector<float> dforce_(dforce.size(), 0);
vector<float> dvirial_(dvirial.size(), 0);
double dener_ = 0;
try {
deep_pot.compute (dener_, dforce_, dvirial_, dcoord_, dtype, dbox_, nghost, lmp_list, ago, fparam, daparam);
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
for (unsigned dd = 0; dd < dforce.size(); ++dd) dforce[dd] = dforce_[dd];
for (unsigned dd = 0; dd < dvirial.size(); ++dd) dvirial[dd] = dvirial_[dd];
dener = dener_;
Expand All @@ -410,7 +418,11 @@ void PairDeepMD::compute(int eflag, int vflag)
vector<float> deatom_(dforce.size(), 0);
vector<float> dvatom_(dforce.size(), 0);
double dener_ = 0;
try {
deep_pot.compute (dener_, dforce_, dvirial_, deatom_, dvatom_, dcoord_, dtype, dbox_, nghost, lmp_list, ago, fparam, daparam);
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
for (unsigned dd = 0; dd < dforce.size(); ++dd) dforce[dd] = dforce_[dd];
for (unsigned dd = 0; dd < dvirial.size(); ++dd) dvirial[dd] = dvirial_[dd];
for (unsigned dd = 0; dd < deatom.size(); ++dd) deatom[dd] = deatom_[dd];
Expand Down Expand Up @@ -452,7 +464,11 @@ void PairDeepMD::compute(int eflag, int vflag)
vector<double> all_energy;
vector<vector<double>> all_atom_energy;
vector<vector<double>> all_atom_virial;
try {
deep_pot_model_devi.compute(all_energy, all_force, all_virial, all_atom_energy, all_atom_virial, dcoord, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
// deep_pot_model_devi.compute_avg (dener, all_energy);
// deep_pot_model_devi.compute_avg (dforce, all_force);
// deep_pot_model_devi.compute_avg (dvirial, all_virial);
Expand All @@ -478,7 +494,11 @@ void PairDeepMD::compute(int eflag, int vflag)
vector<vector<float>> all_virial_;
vector<vector<float>> all_atom_energy_;
vector<vector<float>> all_atom_virial_;
try {
deep_pot_model_devi.compute(all_energy_, all_force_, all_virial_, all_atom_energy_, all_atom_virial_, dcoord_, dtype, dbox_, nghost, lmp_list, ago, fparam, daparam);
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
// deep_pot_model_devi.compute_avg (dener_, all_energy_);
// deep_pot_model_devi.compute_avg (dforce_, all_force_);
// deep_pot_model_devi.compute_avg (dvirial_, all_virial_);
Expand Down Expand Up @@ -688,7 +708,11 @@ void PairDeepMD::compute(int eflag, int vflag)
else {
if (numb_models == 1) {
#ifdef HIGH_PREC
try {
deep_pot.compute (dener, dforce, dvirial, dcoord, dtype, dbox);
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
#else
vector<float> dcoord_(dcoord.size());
vector<float> dbox_(dbox.size());
Expand All @@ -697,7 +721,11 @@ void PairDeepMD::compute(int eflag, int vflag)
vector<float> dforce_(dforce.size(), 0);
vector<float> dvirial_(dvirial.size(), 0);
double dener_ = 0;
try {
deep_pot.compute (dener_, dforce_, dvirial_, dcoord_, dtype, dbox_);
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
for (unsigned dd = 0; dd < dforce.size(); ++dd) dforce[dd] = dforce_[dd];
for (unsigned dd = 0; dd < dvirial.size(); ++dd) dvirial[dd] = dvirial_[dd];
dener = dener_;
Expand Down Expand Up @@ -793,15 +821,23 @@ void PairDeepMD::settings(int narg, char **arg)
}
numb_models = models.size();
if (numb_models == 1) {
try {
deep_pot.init (arg[0], get_node_rank(), get_file_content(arg[0]));
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
cutoff = deep_pot.cutoff ();
numb_types = deep_pot.numb_types();
dim_fparam = deep_pot.dim_fparam();
dim_aparam = deep_pot.dim_aparam();
}
else {
try {
deep_pot.init (arg[0], get_node_rank(), get_file_content(arg[0]));
deep_pot_model_devi.init(models, get_node_rank(), get_file_content(models));
} catch(deepmd::deepmd_exception& e) {
error->all(FLERR, e.what());
}
cutoff = deep_pot_model_devi.cutoff();
numb_types = deep_pot_model_devi.numb_types();
dim_fparam = deep_pot_model_devi.dim_fparam();
Expand Down