X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fstochfric.F;h=8d1cf2c161ebbcf48ac879109249ceb73684b203;hb=a6ccbf4c1890b606431091eea825be37b1f5b4c4;hp=99a7502bc285e3385e910d55e544656f62e37f6e;hpb=b7042eb01a1a9be29dd1cea99b3d5d9f5d89a982;p=unres.git

diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index 99a7502..8d1cf2c 100644
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -39,7 +39,11 @@
         ind=ind+3
       enddo
       do i=nnt,nct
+<<<<<<< HEAD
         if (itype(i).ne.10 .and. itype(i).ne.21) then
+=======
+        if (itype(i).ne.10) then
+>>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
           do j=1,3
             d_t_work(ind+j)=d_t(j,i+nres)
           enddo
@@ -68,7 +72,11 @@
         ind=ind+3
       enddo
       do i=nnt,nct
+<<<<<<< HEAD
         if (itype(i).ne.10 .and. itype(i).ne.21) then
+=======
+        if (itype(i).ne.10) then
+>>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
           do j=1,3
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -185,7 +193,11 @@ 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 +215,11 @@ 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
@@ -226,7 +242,11 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       enddo
       do i=nnt,nct
+<<<<<<< HEAD
         if (itype(i).ne.10 .and. itype(i).ne.21) then
+=======
+        if (itype(i).ne.10) then
+>>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
           do j=1,3
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -244,7 +264,11 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       enddo
       do i=nnt,nct
+<<<<<<< HEAD
         if (itype(i).ne.10 .and. itype(i).ne.21) then
+=======
+        if (itype(i).ne.10) then
+>>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
           do j=1,3
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo
@@ -309,7 +333,9 @@ 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'
@@ -355,7 +381,6 @@ c  Load the friction coefficients corresponding to peptide groups
 c  Load the friction coefficients corresponding to side chains
       m=nct-nnt
       ind=0
-      gamsc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
@@ -478,22 +503,38 @@ 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_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
@@ -532,7 +573,7 @@ c
       include 'COMMON.NAMES'
       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