write (iout,'(80(1h*)/)')
endif
call flush(iout)
-C
-c if (modecalc.eq.-2) then
-c call test
-c stop
-c else if (modecalc.eq.-1) then
-c write(iout,*) "call check_sc_map next"
-c call check_bond
-c stop
-c endif
#ifdef MPI
if (fg_rank.gt.0) then
C Fine-grain slaves just do energy and gradient components.
#endif
if (modecalc.eq.0) then
call exec_eeval_or_minim
-c else if (modecalc.eq.1) then
-c call exec_regularize
-c else if (modecalc.eq.2) then
-c call exec_thread
-c else if (modecalc.eq.3 .or. modecalc .eq.6) then
-c call exec_MC
-c else if (modecalc.eq.4) then
-c call exec_mult_eeval_or_minim
else if (modecalc.eq.5) then
call exec_checkgrad
-c else if (ModeCalc.eq.7) then
-c call exec_map
-c else if (ModeCalc.eq.8) then
-c call exec_CSA
-c else if (modecalc.eq.11) then
-c call exec_softreg
-c else if (modecalc.eq.12) then
-c call exec_MD
-c else if (modecalc.eq.14) then
-c call exec_MREMD
else
- write (iout,'(a)') 'This calculation type is not supported',
+ write (iout,'(a,i5)')
+ & 'This calculation type is not supported',
& ModeCalc
endif
#ifdef MPI
include 'COMMON.VAR'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
-c include 'COMMON.REMD'
-c include 'COMMON.MD'
include 'COMMON.SBRIDGE'
common /srutu/ icall
- double precision energy(0:n_ene)
+ double precision energy(0:n_ene),varia(maxvar)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
if (indpdb.eq.0) call chainbuild
-c time00=MPI_Wtime()
+#ifdef MPI
+ time00=MPI_Wtime()
+#else
+ time00=tcpu()
+#endif
call chainbuild_cart
-c if (split_ene) then
-c print *,"Processor",myrank," after chainbuild"
-c icall=1
-c call etotal_long(energy_long(0))
-c write (iout,*) "Printing long range energy"
-c call enerprint(energy_long(0))
-c call etotal_short(energy_short(0))
-c write (iout,*) "Printing short range energy"
-c call enerprint(energy_short(0))
-c do i=0,n_ene
-c energy(i)=energy_long(i)+energy_short(i)
-c write (iout,*) i,energy_long(i),energy_short(i),energy(i)
-c enddo
-c write (iout,*) "Printing long+short range energy"
-c call enerprint(energy(0))
-c endif
call etotal(energy(0))
-c time_ene=MPI_Wtime()-time00
+#ifdef MPI
+ time_ene=MPI_Wtime()-time00
+#else
+ time_ene=tcpu()
+#endif
write (iout,*) "Time for energy evaluation",time_ene
print *,"after etotal"
etota = energy(0)
c call secondary2(.true.)
if (minim) then
+crc overlap test
+ if (overlapsc) then
+ print *, 'Calling OVERLAP_SC'
+ call overlap_sc(fail)
+ endif
+
+ if (searchsc) then
+ call sc_move(2,nres-1,10,1d10,nft_sc,etot)
+ print *,'SC_move',nft_sc,etot
+ write(iout,*) 'SC_move',nft_sc,etot
+ endif
+
if (dccart) then
print *, 'Calling MINIM_DC'
-c time1=MPI_WTIME()
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
call minim_dc(etot,iretcode,nfun)
else
if (indpdb.ne.0) then
endif
call geom_to_var(nvar,varia)
print *,'Calling MINIMIZE.'
-c time1=MPI_WTIME()
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
call minimize(etot,varia,iretcode,nfun)
endif
print *,'SUMSL return code is',iretcode,' eval ',nfun
-c evals=nfun/(MPI_WTIME()-time1)
+#ifdef MPI
+ evals=nfun/(MPI_WTIME()-time1)
+#else
+ evals=nfun/(tcpu()-time1)
+#endif
print *,'# eval/s',evals
print *,'refstr=',refstr
c call hairpin(.true.,nharp,iharp)
totT=1.d0
eq_time=0.0d0
c call read_fragments
- read(inp,*) t_bath
- call rescale_weights(t_bath)
call chainbuild_cart
call cartprint
call intout