c: change the required shape of electric field to nloc * 3

A segfault sometimes appears in the tests after deepmodeling#3223. The reason is that the required shape of electric field is set to nall * 3 in the C interface, but a vector of nloc * 3 is actually given in the tests and lammps and used in the C++ interface. It's only found by sanitizer as the program doesn't write to the invalid address (only reading it won't cause segfault). Signed-off-by: Jinzhe Zeng <[email protected]>
njzjz · Feb 5, 2024 · 37c19cc · 37c19cc
1 parent f5bb131
commit 37c19cc
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Showing 4 changed files with 10 additions and 10 deletions.
diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp
@@ -1965,13 +1965,13 @@ class DipoleChargeModifier {
    * @param[out] dfcorr_ The force correction on each atom.
    * @param[out] dvcorr_ The virial correction.
    * @param[in] dcoord_ The coordinates of atoms. The array should be of size
-   *natoms x 3.
-   * @param[in] datype_ The atom types. The list should contain natoms ints.
+   *nall x 3.
+   * @param[in] datype_ The atom types. The list should contain nall ints.
    * @param[in] dbox The cell of the region. The array should be of size 9.
    * @param[in] pairs The pairs of atoms. The list should contain npairs pairs
    *of ints.
    * @param[in] delef_ The electric field on each atom. The array should be of
-   *size natoms x 3.
+   *size nghost x 3.
    * @param[in] nghost The number of ghost atoms.
    * @param[in] lmp_list The neighbor list.
    **/

diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc
@@ -785,7 +785,7 @@ inline void DP_DipoleChargeModifierComputeNList_variant(
   for (int i = 0; i < npairs; i++) {
     pairs_.push_back(std::make_pair(pairs[i * 2], pairs[i * 2 + 1]));
   }
-  std::vector<VALUETYPE> delef_(delef, delef + natoms * 3);
+  std::vector<VALUETYPE> delef_(delef, delef + (natoms - nghost) * 3);
   std::vector<VALUETYPE> df, dv;
 
   DP_REQUIRES_OK(dcm, dcm->dcm.compute(df, dv, coord_, atype_, cell_, pairs_,

diff --git a/source/api_cc/include/DataModifier.h b/source/api_cc/include/DataModifier.h
@@ -127,13 +127,13 @@ class DipoleChargeModifier {
    * @param[out] dfcorr_ The force correction on each atom.
    * @param[out] dvcorr_ The virial correction.
    * @param[in] dcoord_ The coordinates of atoms. The array should be of size
-   *natoms x 3.
-   * @param[in] datype_ The atom types. The list should contain natoms ints.
+   *nall x 3.
+   * @param[in] datype_ The atom types. The list should contain nall ints.
    * @param[in] dbox The cell of the region. The array should be of size 9.
    * @param[in] pairs The pairs of atoms. The list should contain npairs pairs
    *of ints.
    * @param[in] delef_ The electric field on each atom. The array should be of
-   *size natoms x 3.
+   *size nloc x 3.
    * @param[in] nghost The number of ghost atoms.
    * @param[in] lmp_list The neighbor list.
    **/

diff --git a/source/api_cc/include/DataModifierTF.h b/source/api_cc/include/DataModifierTF.h
@@ -42,13 +42,13 @@ class DipoleChargeModifierTF : public DipoleChargeModifierBase {
    * @param[out] dfcorr_ The force correction on each atom.
    * @param[out] dvcorr_ The virial correction.
    * @param[in] dcoord_ The coordinates of atoms. The array should be of size
-   *natoms x 3.
-   * @param[in] datype_ The atom types. The list should contain natoms ints.
+   *nall x 3.
+   * @param[in] datype_ The atom types. The list should contain nall ints.
    * @param[in] dbox The cell of the region. The array should be of size 9.
    * @param[in] pairs The pairs of atoms. The list should contain npairs pairs
    *of ints.
    * @param[in] delef_ The electric field on each atom. The array should be of
-   *size natoms x 3.
+   *size nloc x 3.
    * @param[in] nghost The number of ghost atoms.
    * @param[in] lmp_list The neighbor list.
    **/