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,
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"
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
- 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)
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
c & " d_t_work_new",d_t_work_new(ii)
enddo
enddo
+ call flush(iout)
c diagnostics
c Ek1=0.0d0
c ii=0
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