if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
- call flush(iout)
C
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)')
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
- if (me.eq.king .or. .not. out1file)
- & write (iout,*) "Calling chainbuild"
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling chainbuild"
+c call flush(iout)
+c endif
call chainbuild
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling MD"
+c call flush(iout)
+c endif
call MD
return
end
common /srutu/ icall
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
+ double precision varia(maxvar)
if (indpdb.eq.0) call chainbuild
time00=MPI_Wtime()
call chainbuild_cart
write (istat,'(a5,20a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
write (istat,'("# ",20(1pe12.4))')
- (weights(print_order(i)),i=1,nprint_ene)
+ & (weights(print_order(i)),i=1,nprint_ene)
if (refstr) then
write (istat,'(a5,20a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
- & ,"ETOT total","RMSD","nat.contact","nnt.contact"
+ & "ETOT total","RMSD","nat.contact","nnt.contact"
else
write (istat,'(a5,14a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
include 'COMMON.SBRIDGE'
common /srutu/ icall
double precision energy(0:max_ene)
+ print *,"A TU?"
c do i=2,nres
c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
c if (itype(i).ne.10)
totT=1.d0
eq_time=0.0d0
call read_fragments
+ print *, "AFTER read fragments"
call chainbuild_cart
+ print *,"chainbuild_cart"
call cartprint
+ print *,"After cartprint"
call intout
icall=1
+ print *,"before ETOT"
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
+ call check_ecartint
return
20 call check_cartgrad
return