--- trunk/OOPSE/libmdtools/calc_eam.F90	2003/10/04 18:46:12	801
+++ trunk/OOPSE/libmdtools/calc_eam.F90	2003/12/17 20:13:33	882
@@ -66,6 +66,7 @@ module eam
   real( kind = dp),save, dimension(:), allocatable :: frho_col
   real( kind = dp),save, dimension(:), allocatable :: rho_row
   real( kind = dp),save, dimension(:), allocatable :: rho_col
+  real( kind = dp),save, dimension(:), allocatable :: rho_tmp
   real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col
   real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row
 #endif
@@ -222,7 +223,6 @@ contains
                0.0E0_DP, 0.0E0_DP, 'N')
        enddo
 
-
 !       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
        !! find the smallest rcut for any eam atype
 !       do i = 2, EAMList%currentAddition 
@@ -294,6 +294,14 @@ contains
     
 #ifdef IS_MPI
 
+    if (allocated(rho_tmp)) deallocate(rho_tmp)
+    allocate(rho_tmp(nlocal),stat=alloc_stat)
+    if (alloc_stat /= 0) then 
+       status = -1
+       return
+    end if
+
+
     if (allocated(frho_row)) deallocate(frho_row)
     allocate(frho_row(nrow),stat=alloc_stat)
     if (alloc_stat /= 0) then 
@@ -377,6 +385,7 @@ contains
     frho_col = 0.0_dp
     rho_row  = 0.0_dp
     rho_col  = 0.0_dp
+    rho_tmp  = 0.0_dp
     dfrhodrho_row = 0.0_dp
     dfrhodrho_col = 0.0_dp
 #endif
@@ -525,7 +534,7 @@ contains
                EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
                r, rho_j_at_i,drho,d2rho)
 
-
+    
        
        
 #ifdef  IS_MPI
@@ -536,6 +545,10 @@ contains
        endif
 
 
+
+
+
+
   end subroutine calc_eam_prepair_rho
 
 
@@ -561,14 +574,17 @@ contains
       write(errMsg,*) " Error scattering rho_row into rho"
       call handleError(RoutineName,errMesg)
    endif       
-    call scatter(rho_col,rho,plan_col,eam_err)
+    call scatter(rho_col,rho_tmp,plan_col,eam_err)
     if (eam_err /= 0 ) then
       write(errMsg,*) " Error scattering rho_col into rho"
       call handleError(RoutineName,errMesg)
    endif
+
+      rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
 #endif
 
 
+
 !! Calculate F(rho) and derivative 
     do atom = 1, nlocal
        me = atid(atom)