Added prefix.EXIT feature to the PH program - Kostya

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3538 c92efa57-630b-4861-b058-cf58834340f0

PH/phqscf.f90

@@ -18,7 +18,7 @@ SUBROUTINE phqscf
   !
 
   USE io_global,  ONLY : stdout, ionode
-  USE check_stop, ONLY: max_seconds
+!  USE check_stop, ONLY: max_seconds
   USE pwcom
   USE kinds, ONLY : DP
   USE phcom

PH/solve_e.f90

@@ -24,7 +24,7 @@ subroutine solve_e
   USE io_global,             ONLY : stdout, ionode
   USE io_files,              ONLY : prefix, iunigk
   use pwcom
-  USE check_stop,            ONLY : max_seconds
+  USE check_stop,            ONLY : check_stop_now
   USE wavefunctions_module,  ONLY : evc
   USE kinds,                 ONLY : DP
   USE becmod,                ONLY : becp
@@ -364,16 +364,14 @@ subroutine solve_e
      if (okvan) write (iunrec) int3
 
      close (unit = iunrec, status = 'keep')
-     tcpu = get_clock ('PHONON')
-     if (convt .or. tcpu > max_seconds) goto 155
+     if (check_stop_now()) then 
+        call stop_ph (.false.)
+        goto 155
+     endif
+     if (convt) goto 155
 
   enddo
 155 continue
-  if (tcpu > max_seconds) then
-     WRITE( stdout, "(/,5x,'Stopping for time limit ',2f10.0)") tcpu, &
-          max_seconds
-     call stop_ph (.false.)
-  endif
   deallocate (eprec)
   deallocate (h_diag)
   deallocate (ps)

PH/solve_e2.f90

@@ -25,7 +25,7 @@ subroutine solve_e2
   USE wavefunctions_module,  ONLY: evc
   USE phcom
   USE ramanm
-  USE check_stop, ONLY: max_seconds
+  USE check_stop, ONLY: check_stop_now
   implicit none
 
   real(DP) ::  thresh, weight, avg_iter, dr2
@@ -63,9 +63,6 @@ subroutine solve_e2
   ! the record number
   ! integer variable for I/O control
 
-  real(DP) :: tcpu, get_clock
-  ! timing variables
-
   character (len=256) :: flmixdpot
   ! the name of the file with the
   ! mixing potential
@@ -263,16 +260,14 @@ subroutine solve_e2
      if (okvan) write (iunrec) int3
      close (unit = iunrec, status = 'keep')
 
-     tcpu = get_clock ('PHONON')
-     if (convt .or. tcpu > max_seconds) goto 155
+     if ( check_stop_now() ) then
+        call stop_ph (.false.)
+        goto 155
+     endif
+     if ( convt ) goto 155
 
   enddo
 155 continue
-  if (tcpu > max_seconds) then
-     write (6, "(/,5x,'Stopping for time limit ',2f10.0)") tcpu, &
-          max_seconds
-     call stop_ph (.false.)
-  endif
   deallocate (dvscfin )
   if (doublegrid) deallocate (dvscfins )
   deallocate (dvscfout )

PH/solve_e_fpol.f90

@@ -24,7 +24,7 @@ subroutine solve_e_fpol ( iw )
   USE io_global,             ONLY : stdout, ionode
   USE io_files,              ONLY : prefix, iunigk
   use pwcom
-  USE check_stop,            ONLY : max_seconds
+  USE check_stop,            ONLY : check_stop_now
   USE wavefunctions_module,  ONLY : evc
   USE kinds,                 ONLY : DP
   USE becmod,                ONLY : becp
@@ -388,16 +388,13 @@ subroutine solve_e_fpol ( iw )
      !if (okvan) write (iunrec) int3
 
      !close (unit = iunrec, status = 'keep')
-     tcpu = get_clock ('PHONON')
-     if (convt .or. tcpu > max_seconds) goto 155
-
+     if (check_stop_now()) then
+        call stop_ph (.false.)
+        goto 155
+     endif
+     if (convt) goto 155
   enddo
 155 continue
-  if (tcpu > max_seconds) then
-     WRITE( stdout, "(/,5x,'Stopping for time limit ',2f10.0)") tcpu, &
-          max_seconds
-     call stop_ph (.false.)
-  endif
   deallocate (eprec)
   deallocate (h_diag)
   deallocate (ps)

PH/solve_linter.f90

@@ -24,7 +24,7 @@ subroutine solve_linter (irr, imode0, npe, drhoscf)
   USE ions_base,            ONLY : nat
   USE io_global,            ONLY : stdout, ionode
   USE io_files,             ONLY : prefix, iunigk
-  USE check_stop,           ONLY : max_seconds
+  USE check_stop,           ONLY : check_stop_now
   USE wavefunctions_module, ONLY : evc
   USE constants,            ONLY : degspin
   USE kinds,                ONLY : DP
@@ -549,14 +549,13 @@ subroutine solve_linter (irr, imode0, npe, drhoscf)
      close (unit = iunrec, status = 'keep')
 
      call stop_clock ('write_rec')
-     if (convt .or. tcpu > max_seconds) goto 155
-
+     if (check_stop_now()) then 
+        call stop_ph (.false.)
+        goto 155
+     endif
+     if (convt) goto 155
   enddo
 155 iter0=0
-  if (tcpu > max_seconds .and..not.convt) then
-     WRITE( stdout, '(/,5x,"Stopping for time limit ",2f10.0)') tcpu, max_seconds
-     call stop_ph (.false.)
-  endif
   !
   !    There is a part of the dynamical matrix which requires the integral
   !    self consistent change of the potential and the variation of the ch

TODO

@@ -111,7 +111,8 @@ POSTPROCESSING
 
 PH, D3, Gamma
 
-- stop with 'prefix.EXIT' and restart 
+- stop with 'prefix.EXIT' and restart (PH now has it; D3 & Gamma do not
+  have any infrastructure for stopping like this)
 
 - use charge mixing instead of potential mixing