X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=7addf74568ce17d035d87d89192c75c50fe3080b;hb=7a3350f7afbf70b7a90c51580f5327860d877d98;hp=c3e8e235c6be3d4f5b542096c235f2fc5edcef8d;hpb=c02ab80467e87b98e75cb60ebe41914e4a4caa64;p=unres.git

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index c3e8e23..7addf74 100644
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -103,7 +103,12 @@ C Fine-grain slaves just do energy and gradient components.
       else if (modecalc.eq.12) then
         call exec_MD
       else if (modecalc.eq.14) then
+#ifdef MPI
         call exec_MREMD
+#else
+        write (iout,*) "Need a parallel version to run MREMD."
+        stop
+#endif
       else
         write (iout,'(a)') 'This calculation type is not supported',
      &   ModeCalc
@@ -139,6 +144,7 @@ c--------------------------------------------------------------------------
       return
       end
 c---------------------------------------------------------------------------
+#ifdef MPI
       subroutine exec_MREMD
       include 'DIMENSIONS'
 #ifdef MPI
@@ -163,6 +169,7 @@ c---------------------------------------------------------------------------
       endif
       return
       end
+#endif
 c---------------------------------------------------------------------------
       subroutine exec_eeval_or_minim
       implicit real*8 (a-h,o-z)
@@ -188,8 +195,13 @@ c---------------------------------------------------------------------------
       common /srutu/ icall
       double precision energy(0:n_ene)
       double precision energy_long(0:n_ene),energy_short(0:n_ene)
+      double precision varia(maxvar)
       if (indpdb.eq.0) call chainbuild
+#ifdef MPI
       time00=MPI_Wtime()
+#else
+      time00=tcpu()
+#endif
       call chainbuild_cart
       if (split_ene) then
        print *,"Processor",myrank," after chainbuild"
@@ -208,7 +220,11 @@ c---------------------------------------------------------------------------
        call enerprint(energy(0))
       endif
       call etotal(energy(0))
+#ifdef MPI
       time_ene=MPI_Wtime()-time00
+#else 
+      time_ene=tcpu()-time00
+#endif
       write (iout,*) "Time for energy evaluation",time_ene
       print *,"after etotal"
       etota = energy(0)
@@ -231,7 +247,11 @@ crc overlap test
 
         if (dccart) then
           print *, 'Calling MINIM_DC'
+#ifdef MPI
           time1=MPI_WTIME()
+#else
+          time1=tcpu()
+#endif
           call minim_dc(etot,iretcode,nfun)
         else
           if (indpdb.ne.0) then 
@@ -240,11 +260,19 @@ crc overlap test
           endif
           call geom_to_var(nvar,varia)
           print *,'Calling MINIMIZE.'
+#ifdef MPI
           time1=MPI_WTIME()
+#else
+          time1=tcpu()
+#endif
           call minimize(etot,varia,iretcode,nfun)
         endif
         print *,'SUMSL return code is',iretcode,' eval ',nfun
+#ifdef MPI
         evals=nfun/(MPI_WTIME()-time1)
+#else
+        evals=nfun/(tcpu()-time1)
+#endif
         print *,'# eval/s',evals
         print *,'refstr=',refstr
         call hairpin(.true.,nharp,iharp)
@@ -610,7 +638,7 @@ c Broadcast the order to compute internal coordinates to the slaves.
       endif
       do while (.not. eof)
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
+            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
             call read_x(intin,*11)
 #ifdef MPI
 c Broadcast the order to compute internal coordinates to the slaves.
@@ -619,7 +647,7 @@ c Broadcast the order to compute internal coordinates to the slaves.
 #endif
             call int_from_cart1(.false.)
           else
-            read (intin,'(i5)',end=1100,err=1100) iconf
+            read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
             call chainbuild
@@ -706,6 +734,8 @@ c      enddo
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
   10  call check_ecartint
+      write(iout,*) "kupadupa"
+      call check_ecartint
       return
   20  call check_cartgrad
       return