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