Fix for MPI and cuda-MPI for dl-find

merzlab · Jul 9, 2024 · c7e8767 · c7e8767
1 parent 46ee0c1
commit c7e8767
Show file tree

Hide file tree

Showing 2 changed files with 17 additions and 0 deletions.
diff --git a/src/dlfind/dl_find.f90 b/src/dlfind/dl_find.f90
@@ -354,6 +354,9 @@ subroutine dlf_run(ierr2 &
   use quick_method_module,only: quick_method
   use quick_files_module, only: write_molden
   use quick_molden_module, only: quick_molden
+#ifdef MPIV
+  use quick_mpi_module
+#endif
   implicit none
 #ifdef GAMESS
   real(rk) :: core(*) ! GAMESS memory, not used in DL-FIND
@@ -892,7 +895,16 @@ subroutine dlf_run(ierr2 &
       if(.not.testconv) then
          if (glob%imicroiter < 2) then
             ! Standard convergence test
+#ifdef MPIV
+    call MPI_BARRIER(MPI_COMM_WORLD,mpierror)
+    call flush()
+#endif
             call convergence_test(stat%ccycle,.true.,tconv)
+#ifdef MPIV
+    call MPI_BARRIER(MPI_COMM_WORLD,mpierror)
+    call flush()
+    if (bMPI)call MPI_BCAST(tconv,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
+#endif
             if (tconv) then
               if (printl > 0) then
                 write(stdout,'(/" GEOMETRY OPTIMIZED AFTER",i5," CYCLES")') stat%ccycle

diff --git a/src/dlfind/dlfind_main_driver.f90 b/src/dlfind/dlfind_main_driver.f90
@@ -341,6 +341,11 @@ subroutine dlf_get_gradient(nvar,coords,energy,gradient,iimage,kiter,status,ierr
 !  call test_update
   status=1
 
+#ifdef MPIV
+     ! we now have new geometry, and let other nodes know the new geometry
+     if (bMPI)call MPI_BCAST(xyz,natom*3,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
+#endif
+
 #if defined CUDA || defined CUDA_MPIV || defined HIP || defined HIP_MPIV
   call gpu_setup(natom,nbasis, quick_molspec%nElec, quick_molspec%imult, &                  
               quick_molspec%molchg, quick_molspec%iAtomType)