X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMD_A-MTS.F;h=c28909585a1623750cc1a89d732f4ca2c3544982;hb=7e6e06667b2bab90b607bd8adecfbba5da26b0c9;hp=acbffa94032c9eef5ea10b7a23be3d0c490eee3a;hpb=7820ddd6c751af303c30527d2cf055b01f96a781;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..c289095 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,
@@ -1828,7 +1828,8 @@ c Removing the velocity of the center of mass
       endif
       if (.not.rest) then	  	
          call chainbuild
-         if(iranconf.ne.0) then
+         write (iout,*) "PREMINIM ",preminim
+         if(iranconf.ne.0 .or. preminim) then
           if (overlapsc) then 
            print *, 'Calling OVERLAP_SC'
            call overlap_sc(fail)
@@ -1850,14 +1851,18 @@ c Removing the velocity of the center of mass
            call minimize(etot,varia,iretcode,nfun)
            call var_to_geom(nvar,varia)
           endif
-          if(me.eq.king.or..not.out1file)
-     &       write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+          if(me.eq.king.or..not.out1file) then
+             write(iout,*) "Minimized energy is",etot
+             write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+             call etotal(potEcomp)
+             call enerprint(potEcomp)
+          endif
          endif
       endif 	  
       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
@@ -1909,7 +1914,7 @@ c Removing the velocity of the center of mass
       call cartgrad
       call lagrangian
       call max_accel
-      if (amax*d_time .gt. dvmax) then
+      if (.not.RESPA .and. amax*d_time .gt. dvmax) then
         d_time=d_time*dvmax/amax
         if(me.eq.king.or..not.out1file) write (iout,*) 
      &   "Time step reduced to",d_time,