Changeset 38d77eb for minim.f

Timestamp:

11/19/09 11:29:48 (14 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

7137e5d

Parents:

32289cd

Message:

Redirected standard out to logString.

SMMP produced a lot of log messages. This became an issue when run in massively
parallel environments. I replaced all writes to standard out to a write to logString.
The next step is to pass this string to a function that writes the messages to a log
file according to their importance and the chosen log level.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@34 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• minim.f (modified) (12 diffs)

minim.f

@@ -58 +58 @@
 
       if (msv.gt.msvmx) then
-        write (*,'(a,i5)') ' minreg> parameter MSV > ',msvmx
+        write (logString, '(a,i5)') ' minreg> parameter MSV > ',msvmx
         stop
       endif
@@ -66 +66 @@
       call gradient()
 
-      write(*,'(/,a,/)') ' Energy BEFORE minimization:' 
+      write (logString, '(/,a,/)') ' Energy BEFORE minimization:' 
 
       if (ireg.eq.0) then
 
-        write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4),/)') ' Total: ',
-     &    eysm,
+        write (logString, '(a,e12.5,/,3(a,e11.4),/,2(a,e11.4),/)') 
+     &    ' Total: ', eysm,
      &    '   Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
      &    '   Variables: ',eyvr,'  Solvatation: ',eysl
@@ -78 +78 @@
 
 
-        write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4),/)') ' Total: ',
-     &    wtey*eysm + wtrg*eyrg,
+        write (logString, '(a,e12.5,/,3(a,e11.4),/,3(a,e11.4),/)') 
+     &    ' Total: ', wtey*eysm + wtrg*eyrg,
      &    '   Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
      &    '   Variables: ',eyvr,'  Solvatation: ',eysl,
@@ -148 +148 @@
 !          gdrg2 = max(acc,gdrg2)
 !          wtrg = wtrg * sqrt(gdey2/gdrg2)
-!          write(*,*)  ' -->    Wt_energy = ',wtey,'  Wt_regul. = ',wtrg
-!          write(*,*)  '  '
+!          write (logString, *)  ' -->    Wt_energy = ',wtey,'  Wt_regul. = ',wtrg
+!          write (logString, *)  '  '
 !        endif
 
@@ -184 +184 @@
 
       if (nop.lt.mxop) then
-        write (*,'(a)') ' ---- CONVERGENCE ----'
+        write (logString, '(a)') ' ---- CONVERGENCE ----'
       else
-        write (*,'(a)')  '---- STEP LIMIT ----'
-      endif
-
-
-      write (*,'(/,2a,/)') ' Final energies ',
+        write (logString, '(a)')  '---- STEP LIMIT ----'
+      endif
+
+
+      write (logString, '(/,2a,/)') ' Final energies ',
      & '__________________________________________________'
 
@@ -197 +197 @@
       if (ireg.eq.0) then
 
-        write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4))') ' Total: ',eysm,
-     &  '   Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
-     &  '   Variables: ',eyvr,'  Solvatation: ',eysl
+        write (logString, '(a,e12.5,/,3(a,e11.4),/,2(a,e11.4))') 
+     &  ' Total: ',eysm,'   Coulomb: ',eyel,' Lennard-Jones: ',eyvw,
+     &  ' HB: ',eyhb, '   Variables: ',eyvr,'  Solvatation: ',eysl
 
       else
 
-        write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4))') ' Total: ',
-     &      wtey*eysm + wtrg*eyrg,
+        write (logString, '(a,e12.5,/,3(a,e11.4),/,3(a,e11.4))') 
+     &  ' Total: ', wtey*eysm + wtrg*eyrg,
      &  '   Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
      &  '   Variables: ',eyvr,'  Solvatation: ',eysl,
@@ -211 +211 @@
       endif
 
-      write (*,'(/,a,/)') ' Variables _________________'
+      write (logString, '(/,a,/)') ' Variables _________________'
 
       nv = 0
@@ -221 +221 @@
           if (abs(vr).gt.pi) vr=vr-sign(pi2,vr)
 
-          write (*,'(1x,a,1x,i4,f8.1,a,f5.1,a)') nmvr(i),nursvr(i),
-     &        vr*crd,'    (',abs(difang(vr,vlvro(i)))*crd,')'
+          write (logString, '(1x,a,1x,i4,f8.1,a,f5.1,a)') nmvr(i),
+     &        nursvr(i), vr*crd,'    (',abs(difang(vr,vlvro(i)))*crd,')'
 
           vlvr(i) = vr
@@ -231 +231 @@
       if (ireg.ne.0) then
 
-        write (*,'(/,a,/)') ' Global Variables ___________'
+        write (logString,'(/,a,/)') ' Global Variables ___________'
 
         do i=1,ntlml
-          write(*,*) ' Molecule #',i,' old          new'
+          write (logString, *) ' Molecule #',i,' old          new'
           do j=1,3
-            write(*,*) gbpro(j,i),' ',gbpr(j,i)
+            write (logString, *) gbpro(j,i),' ',gbpr(j,i)
           enddo
           do j=4,6
-            write(*,*) gbpro(j,i)*crd,' ',gbpr(j,i)*crd
+            write (logString, *) gbpro(j,i)*crd,' ',gbpr(j,i)*crd
           enddo
         enddo
@@ -245 +245 @@
       endif
 
-      write (*,'(/,2a)') ' Gradient ',
+      write (logString,'(/,2a)') ' Gradient ',
      & '______________________________________________________________'
 
-      write (*,'(8(1x,f8.3))') (gdvr(i),i=1,nv)
+      write (logString,'(8(1x,f8.3))') (gdvr(i),i=1,nv)
 
       if (ireg.ne.0) then
 
-        write (*,*) ' -------------- global variables ------------'
-        write (*,'(6(1x,f8.3))') (gdvr(i+nv),i=1,ngbvr)
+        write (logString, *) 
+     &             ' -------------- global variables ------------'
+        write (logString, '(6(1x,f8.3))') (gdvr(i+nv),i=1,ngbvr)
 
       endif
@@ -336 +337 @@
         esm=eysm
 
-        write (*,'(a,i5,a,2(e13.6,a))') ' Step ',nop,': energy ',esm
-     &                                 ,'  (',gdsmey,' )'
+        write (logString, '(a,i5,a,2(e13.6,a))') ' Step ',nop,
+     &                    ': energy ', esm, '  (',gdsmey,' )'
 
       else
@@ -355 +356 @@
         esm=wtey*eysm+wtrg*eyrg
 
-        write (*,'(a,i5,a,3(e13.6,a))') ' Step ',nop,': energy ',esm
-     &                                 ,'  (',gdsmey,',',gdsmrg,' )'
+        write (logString, '(a,i5,a,3(e13.6,a))') ' Step ',nop,
+     &             ': energy ',esm,'  (',gdsmey,',',gdsmrg,' )'
 
       endif