update 5D

[unres.git] / source / unres / src_MD / MD_A-MTS.F

diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F
index 29e4fcb..ffafe1d 100644 (file)
--- a/source/unres/src_MD/MD_A-MTS.F
+++ b/source/unres/src_MD/MD_A-MTS.F
@@ -1096,7 +1096,7 @@ c Backup the coordinates, velocities, and accelerations
 
        if(tnp .or. tnp1) then
 #ifndef G77
-        write (iout,'(a3,7f)') "TTT",EK,s_np,potE,pi_np,Csplit,
+        write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
      &                          E_long,energia_short(0)
 #else
         write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
@@ -1806,6 +1806,7 @@ c      rest2name = prefix(:ilen(prefix))//'.rst'
          write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
      &   (d_t(j,i+nres),j=1,3)
        enddo                    
+       call flush(iout)
 c  Zeroing the total angular momentum of the system
        write(iout,*) "Calling the zero-angular 
      & momentum subroutine"
@@ -1823,6 +1824,7 @@ c Removing the velocity of the center of mass
       if(me.eq.king.or..not.out1file)then
        write (iout,*) "vcm right after adjustment:"
        write (iout,*) (vcm(j),j=1,3) 
+       call flush(iout)
       endif
       if (.not.rest) then              
          call chainbuild
@@ -1855,7 +1857,7 @@ c Removing the velocity of the center of mass
       call chainbuild_cart
       call kinetic(EK)
       if (tbf) then
-        call verlet_bath(EK)
+        call verlet_bath
       endif      
       kinetic_T=2.0d0/(dimen3*Rb)*EK
       if(me.eq.king.or..not.out1file)then
@@ -2074,10 +2076,11 @@ c      write (iout,*) "RANDOM_VEL dimen",dimen
           lowb=-5*sigv
           highb=5*sigv
           d_t_work_new(ii)=anorm_distr(xv,sigv,lowb,highb)
-c          write (iout,*) "i",i," ii",ii," geigen",geigen(i),
-c     &      " d_t_work_new",d_t_work_new(ii)
+          write (iout,*) "i",i," ii",ii," geigen",geigen(i),
+     &      " d_t_work_new",d_t_work_new(ii)
         enddo
       enddo
+      call flush(iout)
 c diagnostics
 c      Ek1=0.0d0
 c      ii=0
@@ -2098,8 +2101,8 @@ c Transform velocities to UNRES coordinate space
             d_t_work(ind)=d_t_work(ind)
      &                      +Gvec(i,j)*d_t_work_new((j-1)*3+k+1)
           enddo
-c          write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind)
-c          call flush(iout)
+          write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind)
+          call flush(iout)
         enddo
       enddo
 c Transfer to the d_t vector
@@ -2116,6 +2119,7 @@ c Transfer to the d_t vector
 c      do i=0,nres-1
 c        write (iout,*) "d_t",i,(d_t(j,i),j=1,3)
 c      enddo
+c      call flush(iout)
       do i=nnt,nct
         if (itype(i).ne.10) then
           do j=1,3
@@ -2124,10 +2128,10 @@ c      enddo
           enddo
         endif
       enddo
-c      call kinetic(EK)
-c      write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",
-c     &  2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
-c      call flush(iout)
+      call kinetic(EK)
+      write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",
+     &  2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
+      call flush(iout)
       return
       end
 #ifndef LANG0