fix bugs

Author: iProzd

source/api_cc/CMakeLists.txt

@@ -8,14 +8,6 @@ file(GLOB INC_SRC include/*.h ${CMAKE_CURRENT_BINARY_DIR}/version.h)
 set(libname "${LIB_DEEPMD_CC}")
 add_library(${libname} SHARED ${LIB_SRC})
 
-if(ENABLE_PYTORCH)
-  find_package(MPI)
-  if(MPI_FOUND)
-    target_link_libraries(${libname} PRIVATE MPI::MPI_CXX)
-    target_compile_definitions(${libname} PRIVATE USE_MPI)
-  endif()
-endif()
-
 # link: libdeepmd libdeepmd_op libtensorflow_cc libtensorflow_framework
 target_link_libraries(${libname} PUBLIC ${LIB_DEEPMD})
 if(ENABLE_TENSORFLOW)

source/api_cc/src/DeepPotPT.cc

@@ -10,10 +10,6 @@
 #include "device.h"
 #include "errors.h"
 
-#ifdef USE_MPI
-#include <mpi.h>
-#endif
-
 using namespace deepmd;
 
 void DeepPotPT::translate_error(std::function<void()> f) {
@@ -199,27 +195,9 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
       }
 
       std::vector<int> recvnum_new(nswap, 0);
-#ifdef USE_MPI
-      if (lmp_list.world) {
-        MPI_Comm comm = *static_cast<MPI_Comm*>(lmp_list.world);
-        const int TAG_BASE = 0x7a31;
-        for (int s = 0; s < nswap; ++s) {
-          const int send_to = lmp_list.sendproc[s];
-          const int recv_from = lmp_list.recvproc[s];
-          int send_cnt = sendnum_new[s];
-          int recv_cnt = 0;
-          MPI_Sendrecv(&send_cnt, 1, MPI_INT, send_to, TAG_BASE + s, &recv_cnt,
-                       1, MPI_INT, recv_from, TAG_BASE + s, comm,
-                       MPI_STATUS_IGNORE);
-          recvnum_new[s] = recv_cnt;
-        }
-      } else
-#endif
-      {
-        // need check
-        for (int s = 0; s < nswap; ++s) {
-          recvnum_new[s] = sendnum_new[s];
-        }
+      // need check
+      for (int s = 0; s < nswap; ++s) {
+        recvnum_new[s] = sendnum_new[s];
       }
 
       std::vector<int> firstrecv_new(nswap, 0);