From a7e8374ea79e9003ad3e19c8f20f96debb16e464 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Thu, 18 May 2023 14:33:42 -0400
Subject: [PATCH] lmp: forward errors to error->one instead of error->all

Fix #2516.

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 source/lmp/compute_deeptensor_atom.cpp |  9 ++++++---
 source/lmp/fix_dplr.cpp                | 22 +++++++++++++++++-----
 source/lmp/pair_deepmd.cpp             | 12 ++++++------
 3 files changed, 29 insertions(+), 14 deletions(-)

diff --git a/source/lmp/compute_deeptensor_atom.cpp b/source/lmp/compute_deeptensor_atom.cpp
index 72c51cdf3a..89eb6fb38e 100644
--- a/source/lmp/compute_deeptensor_atom.cpp
+++ b/source/lmp/compute_deeptensor_atom.cpp
@@ -32,8 +32,11 @@ ComputeDeeptensorAtom::ComputeDeeptensorAtom(LAMMPS *lmp, int narg, char **arg)
 
   // initialize deeptensor
   int gpu_rank = dp.get_node_rank();
-  std::string model_file_content = dp.get_file_content(model_file);
-  dt.init(model_file, gpu_rank);
+  try {
+    dt.init(model_file, gpu_rank);
+  } catch (deepmd_compat::deepmd_exception &e) {
+    error->one(FLERR, e.what());
+  }
   sel_types = dt.sel_types();
   std::sort(sel_types.begin(), sel_types.end());
 
@@ -128,7 +131,7 @@ void ComputeDeeptensorAtom::compute_peratom() {
     dt.compute(gtensor, force, virial, atensor, avirial, dcoord, dtype, dbox,
                nghost, lmp_list);
   } catch (deepmd_compat::deepmd_exception &e) {
-    error->all(FLERR, e.what());
+    error->one(FLERR, e.what());
   }
 
   // store the result in tensor
diff --git a/source/lmp/fix_dplr.cpp b/source/lmp/fix_dplr.cpp
index b786cb1794..8f049f033f 100644
--- a/source/lmp/fix_dplr.cpp
+++ b/source/lmp/fix_dplr.cpp
@@ -102,8 +102,12 @@ FixDPLR::FixDPLR(LAMMPS *lmp, int narg, char **arg)
 
   // dpt.init(model);
   // dtm.init("frozen_model.pb");
-  dpt.init(model, 0, "dipole_charge");
-  dtm.init(model, 0, "dipole_charge");
+  try {
+    dpt.init(model, 0, "dipole_charge");
+    dtm.init(model, 0, "dipole_charge");
+  } catch (deepmd_compat::deepmd_exception &e) {
+    error->one(FLERR, e.what());
+  }
 
   sel_type = dpt.sel_types();
   sort(sel_type.begin(), sel_type.end());
@@ -271,7 +275,11 @@ void FixDPLR::pre_force(int vflag) {
   // declear output
   vector<FLOAT_PREC> tensor;
   // compute
-  dpt.compute(tensor, dcoord, dtype, dbox, nghost, lmp_list);
+  try {
+    dpt.compute(tensor, dcoord, dtype, dbox, nghost, lmp_list);
+  } catch (deepmd_compat::deepmd_exception &e) {
+    error->one(FLERR, e.what());
+  }
   // cout << "tensor of size " << tensor.size() << endl;
   // cout << "nghost " << nghost << endl;
   // cout << "nall " << dtype.size() << endl;
@@ -434,8 +442,12 @@ void FixDPLR::post_force(int vflag) {
   // output vects
   vector<FLOAT_PREC> dfcorr, dvcorr;
   // compute
-  dtm.compute(dfcorr, dvcorr, dcoord, dtype, dbox, valid_pairs, dfele, nghost,
-              lmp_list);
+  try {
+    dtm.compute(dfcorr, dvcorr, dcoord, dtype, dbox, valid_pairs, dfele, nghost,
+                lmp_list);
+  } catch (deepmd_compat::deepmd_exception &e) {
+    error->one(FLERR, e.what());
+  }
   assert(dfcorr.size() == dcoord.size());
   assert(dfcorr.size() == nall * 3);
   // backward communication of fcorr
diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
index d70e2a0c75..ccf95c0984 100644
--- a/source/lmp/pair_deepmd.cpp
+++ b/source/lmp/pair_deepmd.cpp
@@ -501,7 +501,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
             deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox,
                              nghost, lmp_list, ago, fparam, daparam);
           } catch (deepmd_compat::deepmd_exception &e) {
-            error->all(FLERR, e.what());
+            error->one(FLERR, e.what());
           }
         } else {
           dforce.resize((extend_inum + extend_nghost) * 3);
@@ -510,7 +510,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
                              extend_dtype, dbox, extend_nghost, extend_lmp_list,
                              ago, fparam, daparam);
           } catch (deepmd_compat::deepmd_exception &e) {
-            error->all(FLERR, e.what());
+            error->one(FLERR, e.what());
           }
         }
       }
@@ -524,7 +524,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
                              dtype, dbox, nghost, lmp_list, ago, fparam,
                              daparam);
           } catch (deepmd_compat::deepmd_exception &e) {
-            error->all(FLERR, e.what());
+            error->one(FLERR, e.what());
           }
         } else {
           dforce.resize((extend_inum + extend_nghost) * 3);
@@ -533,7 +533,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
                              extend_dtype, dbox, extend_nghost, extend_lmp_list,
                              ago, fparam, daparam);
           } catch (deepmd_compat::deepmd_exception &e) {
-            error->all(FLERR, e.what());
+            error->one(FLERR, e.what());
           }
         }
         if (eflag_atom) {
@@ -574,7 +574,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
             all_energy, all_force, all_virial, all_atom_energy, all_atom_virial,
             dcoord, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);
       } catch (deepmd_compat::deepmd_exception &e) {
-        error->all(FLERR, e.what());
+        error->one(FLERR, e.what());
       }
       // deep_pot_model_devi.compute_avg (dener, all_energy);
       // deep_pot_model_devi.compute_avg (dforce, all_force);
@@ -720,7 +720,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
       try {
         deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox);
       } catch (deepmd_compat::deepmd_exception &e) {
-        error->all(FLERR, e.what());
+        error->one(FLERR, e.what());
       }
     } else {
       error->all(FLERR, "Serial version does not support model devi");