Separate run time for the SCP iteration and Cholesky decomposition.

iong · Jun 3, 2012 · 7c3de05 · 7c3de05
1 parent dd29d60
commit 7c3de05
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Showing 2 changed files with 12 additions and 13 deletions.
diff --git a/scp.f90 b/scp.f90
@@ -16,7 +16,6 @@ program scp
 
     double precision, allocatable :: r0(:,:)
     double precision :: Uref, E0
-    double precision :: cpustart, cpustop
 
     class(vgw), pointer :: p
 
@@ -68,16 +67,16 @@ program scp
     E0 = p%Utot0(r0)/Natom
     print '(F6.3,2F12.7,2E12.5)', kT, E0, 0d0, 0d0
 
-    call cpu_time(cpustart)
     do i=1,nint(kTstop/dkT)
         kT = dkT*i
         E0 = p%F(reshape(r0, (/3*Natom/)) , kT, kT>dkT)
         print '(F6.3,2F12.7,2E12.5)', kT, E0, p % qconv, p % gconv
     end do
-    call cpu_time(cpustop)
+
     write(waste, '("rt",I,".dat")') Natom
     open(38,file=trim(waste))
-    write(38, '(I10,F16.7)') Natom, (cpustop - cpustart) / p%niterations
+    write(38, '(I10,2F16.7,I10)') Natom, p % iter_time / p % niterations, &
+          p % logdet_time * kT / dkT,  p % niterations
     call p%cleanup()
     deallocate(p)
 

diff --git a/vgw.f90 b/vgw.f90
@@ -19,6 +19,7 @@ module vgw_mod
 
         double precision :: U, kT, BL, LJA(10), LJC(10), rt,  sigma0, epsilon0
         double precision :: q_atol, g_atol, dt_min, dt0, dt_max, qconv, gconv
+        double precision :: iter_time, logdet_time
         double precision, allocatable :: Y(:), UX(:)
 
         !class(integrator), pointer :: prop
@@ -49,6 +50,8 @@ subroutine init(self, Natom, species)
         self%Natom = Natom
         self%N3 = 3 * Natom
         self%niterations = 0
+        self % iter_time = 0d0
+        self % logdet_time = 0d0
 
         allocate (self % UX (3*self % Natom))
 
@@ -226,7 +229,7 @@ function vgw_F(self, Q0, kT, noinit)
         double precision, intent(in) :: Q0(:), kT
         logical, intent(in), optional :: noinit
         double precision :: vgw_F
-        real*8 ::  start_time, stop_time, c0
+        real*8 ::  t1, t2, t3, c0
         integer :: i
         logical :: lnoinit = .FALSE.
 
@@ -240,19 +243,16 @@ function vgw_F(self, Q0, kT, noinit)
         end if
 
         ! solve the VGW equations, measure CPU time
-        call cpu_time(start_time)
+        call cpu_time(t1)
         call self % converge(1d-3, 1d-5)
-
+        call cpu_time(t2)
         vgw_F =  (self%U - self%kT * self%logdet() )/self%Natom &
                     - 3  * self%kT * log(self % kT * c0)
         vgw_F = self%epsilon0 * vgw_F
+        call cpu_time(t3)
 
-        call cpu_time(stop_time)
-
-        self % rt = 0
-        !if ( self % prop%ncalls > 0) then
-        !    self % rt = (stop_time - start_time) / real(self % prop%ncalls)
-        !end if  
+        self % iter_time = self % iter_time + t2 - t1
+        self % logdet_time = self % logdet_time + t3 - t2
     end function vgw_F