X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMD_A-MTS.F;h=ffafe1db73c17617401b4c075c3548712bd038ee;hb=48ae9e01d2dd6571fa2cca6c704dc04f86e5fd7b;hp=acbffa94032c9eef5ea10b7a23be3d0c490eee3a;hpb=f754eecac3c8a4547d905cca354f9a0db1531729;p=unres.git

diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F
index acbffa9..ffafe1d 100644
--- 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,
@@ -1857,7 +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
@@ -2076,8 +2076,8 @@ 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)
@@ -2101,8 +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
@@ -2128,10 +2128,10 @@ c      call flush(iout)
           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