if (ntwe.ne.0) then
if (mod(itime,ntwe).eq.0) then
call statout(itime)
- call enerprint(potEcomp)
+C call enerprint(potEcomp)
C print *,itime,'AFM',Eafmforc,etot
endif
#ifdef VOUT
endif
if (rattle) call rattle2
totT=totT+d_time
+ totTafm=totT
+C print *,totTafm,"TU?"
if (d_time.ne.d_time0) then
d_time=d_time0
#ifndef LANG0
potE=potEcomp(0)-potEcomp(20)
c potE=energia_short(0)+energia_long(0)
totT=totT+d_time
+ totTafm=totT
c Calculate the kinetic and the total energy and the kinetic temperature
call kinetic(EK)
totE=EK+potE
endif
call random_vel
totT=0.0d0
+ totTafm=totT
endif
else
c Generate initial velocities
& write(iout,*) "Initial velocities randomly generated"
call random_vel
totT=0.0d0
+CtotTafm is the variable for AFM time which eclipsed during
+ totTafm=totT
endif
c rest2name = prefix(:ilen(prefix))//'.rst'
if(me.eq.king.or..not.out1file)then
c & " d_t_work_new",d_t_work_new(ii)
enddo
enddo
- if (SELFGUIDE.gt.0) then
- distance=0.0
- do j=1,3
- vec_afm(j)=c(j,afmend)-c(j,afmbeg)
- distance=distance+vec_afm(j)**2
- enddo
- distance=dsqrt(distance)
- do j=1,3
- d_t_work_new(j+(afmbeg-1)*3)=-velAFMconst*vec_afm(j)/distance
- d_t_work_new(j+(afmend-1)*3)=velAFMconst*vec_afm(j)/distance
- write(iout,*) "myvel",d_t_work_new(j+(afmbeg-1)*3),
- & d_t_work_new(j+(afmend-1)*3)
- enddo
+C if (SELFGUIDE.gt.0) then
+C distance=0.0
+C do j=1,3
+C vec_afm(j)=c(j,afmend)-c(j,afmbeg)
+C distance=distance+vec_afm(j)**2
+C enddo
+C distance=dsqrt(distance)
+C do j=1,3
+C d_t_work_new(j+(afmbeg-1)*3)=-velAFMconst*vec_afm(j)/distance
+C d_t_work_new(j+(afmend-1)*3)=velAFMconst*vec_afm(j)/distance
+C write(iout,*) "myvel",d_t_work_new(j+(afmbeg-1)*3),
+C & d_t_work_new(j+(afmend-1)*3)
+C enddo
- endif
+C endif
c diagnostics
c Ek1=0.0d0