X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fstochfric.F;h=10531b4db9d25cb2ee43e9bef9270209f48b427c;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=8faecc254a794bb889a9a4fdda95bb209ddd6740;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index 8faecc2..10531b4 100644
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -39,7 +39,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             d_t_work(ind+j)=d_t(j,i+nres)
           enddo
@@ -68,7 +68,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -185,7 +185,11 @@ c-----------------------------------------------------
       enddo
       x=0.0d0 	
 
+#ifdef MPI
       time00=MPI_Wtime()
+#else
+      time00=tcpu()
+#endif
 c Compute the stochastic forces acting on bodies. Store in force.
       do i=nnt,nct-1
         sig=stdforcp(i)
@@ -203,7 +207,11 @@ c Compute the stochastic forces acting on bodies. Store in force.
           force(j,i+nres)=anorm_distr(x,sig2,lowb2,highb2)
         enddo
       enddo
+#ifdef MPI
       time_fsample=time_fsample+MPI_Wtime()-time00
+#else
+      time_fsample=time_fsample+tcpu()-time00
+#endif
 c Compute the stochastic forces acting on virtual-bond vectors.
       do j=1,3
         ff(j)=0.0d0
@@ -215,7 +223,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         do j=1,3
           ff(j)=ff(j)+force(j,i)
         enddo
-        if (itype(i+1).ne.21) then
+        if (itype(i+1).ne.ntyp1) then
           do j=1,3
             stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
             ff(j)=ff(j)+force(j,i+nres+1)
@@ -226,7 +234,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -244,7 +252,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo
@@ -309,7 +317,9 @@ c Compute the stochastic forces acting on virtual-bond vectors.
 c------------------------------------------------------------------
       subroutine setup_fricmat
       implicit real*8 (a-h,o-z)
+#ifdef MPI
       include 'mpif.h'
+#endif
       include 'DIMENSIONS'
       include 'COMMON.VAR'
       include 'COMMON.CHAIN'
@@ -355,12 +365,12 @@ c  Load the friction coefficients corresponding to peptide groups
 c  Load the friction coefficients corresponding to side chains
       m=nct-nnt
       ind=0
-      gamsc(21)=1.0d0
+C      gamsc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
         iti=itype(i)
-        gamvec(ii)=gamsc(iti)
+        gamvec(ii)=gamsc(iabs(iti))
       enddo
       if (surfarea) call sdarea(gamvec)
 c      if (lprn) then
@@ -478,22 +488,39 @@ c      enddo
       if (nfgtasks.gt.1) then
         if (fg_rank.eq.0) then
 c The matching BROADCAST for fg processors is called in ERGASTULUM
+#ifdef MPI
           time00=MPI_Wtime()
+#else
+          time00=tcpu()
+#endif
           call MPI_Bcast(10,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#ifdef MPI
           time_Bcast=time_Bcast+MPI_Wtime()-time00
+#else
+          time_Bcast=time_Bcast+tcpu()-time00
+#endif
 c          print *,"Processor",myrank,
 c     &       " BROADCAST iorder in SETUP_FRICMAT"
         endif
 c	licznik=licznik+1
 c        write (iout,*) "setup_fricmat licznik",licznik
+#ifdef MPI
         time00=MPI_Wtime()
+#else
+        time00=tcpu()
+#endif
 c Scatter the friction matrix
         call MPI_Scatterv(fricmat(1,1),nginv_counts(0),
      &    nginv_start(0),MPI_DOUBLE_PRECISION,fcopy(1,1),
      &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
-        time_scatter=time_scatter+MPI_Wtime()-time00
 #ifdef TIMING
+#ifdef MPI
+        time_scatter=time_scatter+MPI_Wtime()-time00
         time_scatter_fmat=time_scatter_fmat+MPI_Wtime()-time00
+#else
+        time_scatter=time_scatter+tcpu()-time00
+        time_scatter_fmat=time_scatter_fmat+tcpu()-time00
+#endif
 #endif
         do i=1,dimen
           do j=1,2*my_ng_count
@@ -530,9 +557,9 @@ c
       include 'COMMON.INTERACT'
       include 'COMMON.IOUNITS'
       include 'COMMON.NAMES'
-      double precision radius(maxres2),gamvec(maxres6)
+      double precision radius(maxres2),gamvec(maxres2)
       parameter (twosix=1.122462048309372981d0)
-      logical lprn /.true./
+      logical lprn /.false./
 c
 c     determine new friction coefficients every few SD steps
 c