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
+ if (indpdb.eq.0) call chainbuild
time00=MPI_Wtime()
+ print *,'dc',c(1,1)
+ if (indpdb.ne.0) then
+ dc(1,0)=c(1,1)
+ dc(2,0)=c(2,1)
+ dc(3,0)=c(3,1)
+ endif
call chainbuild_cart
+ print *,'dc',dc(1,0),dc(2,0),dc(3,0)
if (split_ene) then
print *,"Processor",myrank," after chainbuild"
icall=1
etot =etota
call enerprint(energy(0))
call hairpin(.true.,nharp,iharp)
+ print *,'after hairpin'
call secondary2(.true.)
+ print *,'after secondary'
if (minim) then
crc overlap test
if (overlapsc) then
evals=nfun/(MPI_WTIME()-time1)
print *,'# eval/s',evals
print *,'refstr=',refstr
- call hairpin(.true.,nharp,iharp)
+ call hairpin(.false.,nharp,iharp)
+ print *,'after hairpin'
call secondary2(.true.)
+ print *,'after secondary'
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
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"