Created binaries and fixed bugs when compiling single-processor version of the multic...

[unres.git] / source / unres / src_MD-M / stochfric.F

diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index 8faecc2..b239a67 100644 (file)
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -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
@@ -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'
@@ -355,7 +365,7 @@ 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
+      gamsc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
@@ -478,7 +488,11 @@ 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)
           time_Bcast=time_Bcast+MPI_Wtime()-time00
 c          print *,"Processor",myrank,
@@ -493,7 +507,11 @@ c Scatter the friction matrix
      &    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_fmat=time_scatter_fmat+tcpu()-time00
+#endif
 #endif
         do i=1,dimen
           do j=1,2*my_ng_count
@@ -530,7 +548,7 @@ 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./
 c