From 0a8b2286c2e45318a7bd5042761ef1b8a931ffe5 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Tue, 21 May 2024 18:01:45 -0400
Subject: [PATCH] lmp: improve error message when compute/fix is not found

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 source/lmp/pair_deepmd.cpp | 20 ++++++++++++++++----
 1 file changed, 16 insertions(+), 4 deletions(-)

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
index 027b42825b..0ec57265dc 100644
--- a/source/lmp/pair_deepmd.cpp
+++ b/source/lmp/pair_deepmd.cpp
@@ -219,7 +219,10 @@ void PairDeepMD::make_fparam_from_compute(vector<double> &fparam) {
   int icompute = modify->find_compute(compute_fparam_id);
   Compute *compute = modify->compute[icompute];
 
-  assert(compute);
+  if (!compute) {
+    error->all(FLERR,
+               "compute id is not found: " + compute_fparam_id);
+  }
   fparam.resize(dim_fparam);
 
   if (dim_fparam == 1) {
@@ -246,7 +249,10 @@ void PairDeepMD::make_aparam_from_compute(vector<double> &aparam) {
   int icompute = modify->find_compute(compute_aparam_id);
   Compute *compute = modify->compute[icompute];
 
-  assert(compute);
+  if (!compute) {
+    error->all(FLERR,
+               "compute id is not found: " + compute_aparam_id);
+  }
   int nlocal = atom->nlocal;
   aparam.resize(static_cast<size_t>(dim_aparam) * nlocal);
 
@@ -277,7 +283,10 @@ void PairDeepMD::make_ttm_fparam(vector<double> &fparam) {
       ttm_fix = dynamic_cast<FixTTMDP *>(modify->fix[ii]);
     }
   }
-  assert(ttm_fix);
+  if (!ttm_fix) {
+    error->all(FLERR,
+               "fix ttm id is not found: " + ttm_fix_id);
+  }
 
   fparam.resize(dim_fparam);
 
@@ -316,7 +325,10 @@ void PairDeepMD::make_ttm_aparam(vector<double> &daparam) {
       ttm_fix = dynamic_cast<FixTTMDP *>(modify->fix[ii]);
     }
   }
-  assert(ttm_fix);
+  if (!ttm_fix) {
+    error->all(FLERR,
+               "fix ttm id is not found: " + ttm_fix_id);
+  }
   // modify
   double **x = atom->x;
   int *mask = atom->mask;