add deepmodeling#4269

iProzd · Nov 7, 2024 · dc0f496 · dc0f496
1 parent 41ad708
commit dc0f496
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Showing 3 changed files with 4 additions and 0 deletions.
diff --git a/source/api_cc/src/DeepSpinTF.cc b/source/api_cc/src/DeepSpinTF.cc
@@ -8,6 +8,7 @@
 #include "AtomMap.h"
 #include "common.h"
 #include "device.h"
+#include "neigh_list.h"
 
 using namespace tensorflow;
 using namespace deepmd;
@@ -742,6 +743,7 @@ void DeepSpinTF::compute(ENERGYVTYPE& dener,
          ntypes, ntypes_spin);
   InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0],
                              &extend_firstneigh[0]);
+  extend_lmp_list.set_mask(NEIGHMASK);
   std::vector<VALUETYPE> fparam;
   std::vector<VALUETYPE> aparam_;
   validate_fparam_aparam(nframes, (aparam_nall ? nall : nloc), fparam_,

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
@@ -200,6 +200,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
         commdata_->nswap, commdata_->sendnum, commdata_->recvnum,
         commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc,
         commdata_->recvproc, &world);
+    lmp_list.set_mask(NEIGHMASK);
     deepmd_compat::InputNlist extend_lmp_list;
     if (single_model || multi_models_no_mod_devi) {
       // cvflag_atom is the right flag for the cvatom matrix

diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp
@@ -209,6 +209,7 @@ void PairDeepSpin::compute(int eflag, int vflag) {
         commdata_->nswap, commdata_->sendnum, commdata_->recvnum,
         commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc,
         commdata_->recvproc, &world);
+    lmp_list.set_mask(NEIGHMASK);
     if (single_model || multi_models_no_mod_devi) {
       // cvflag_atom is the right flag for the cvatom matrix
       if (!(eflag_atom || cvflag_atom)) {