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.4) then
+ call exec_mult_eeval_or_minim
else if (modecalc.eq.5) then
call exec_checkgrad
c else if (ModeCalc.eq.7) then
#endif
return
end
+c---------------------------------------------------------------------------
+ subroutine exec_mult_eeval_or_minim
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ integer muster(mpi_status_size)
+ include 'COMMON.SETUP'
+ include 'COMMON.TIME1'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.GEO'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ double precision varia(maxvar)
+ integer ind(6)
+ double precision energy(0:n_ene)
+ logical eof
+ eof=.false.
+
+ if(me.ne.king) then
+ call minim_mcmf
+ return
+ endif
+
+ close (intin)
+ open(intin,file=intinname,status='old')
+ write (istat,'(a5,100a12)')"# ",
+ & (wname(print_order(i)),i=1,nprint_ene)
+ if (refstr) then
+ write (istat,'(a5,100a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),
+ & "ETOT total","RMSD","nat.contact","nnt.contact",
+ & "cont.order","TMscore"
+ else
+ write (istat,'(a5,100a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
+ endif
+
+ if (.not.minim) then
+ do while (.not. eof)
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
+ call read_x(intin,*11)
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=1100,err=1100) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+ write (iout,'(a,i7)') 'Conformation #',iconf
+ call etotal(energy(0))
+ call briefout(iconf,energy(0))
+ call enerprint(energy(0))
+ etot=energy(0)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call calc_tmscore(tm,.true.)
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co,tm
+ else
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+ enddo
+1100 continue
+ goto 1101
+ endif
+
+ mm=0
+ imm=0
+ nft=0
+ ene0=0.0d0
+ n=0
+ iconf=0
+ do while (.not. eof)
+ mm=mm+1
+ if (mm.lt.nodes) then
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
+ call read_x(intin,*11)
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=11,err=11) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+
+ n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
+ imm=imm+1
+ ind(1)=1
+ ind(2)=n
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ ene0=0.0d0
+ call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
+ * ierr)
+ call mpi_send(varia,nvar,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+ call mpi_send(ene0,1,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+c print *,'task ',n,' sent to worker ',mm,nvar
+ else
+ call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+ man=muster(mpi_source)
+c print *,'receiving result from worker ',man,' (',iii1,iii,')'
+ call mpi_recv(varia,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(ene,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+ call mpi_recv(ene0,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+c print *,'result received from worker ',man,' sending now'
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call etotal(energy(0))
+ iconf=ind(2)
+ write (iout,*)
+ write (iout,*)
+ write (iout,*) 'Conformation #',iconf,ind(5)
+
+ etot=energy(0)
+ call enerprint(energy(0))
+ call briefout(iconf,etot)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call calc_tmscore(tm,.true.)
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co,tm
+ else
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+
+ imm=imm-1
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
+ call read_x(intin,*11)
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=1101,err=1101) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+ n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
+ imm=imm+1
+ ind(1)=1
+ ind(2)=n
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
+ * ierr)
+ call mpi_send(varia,nvar,mpi_double_precision,man,
+ * idreal,CG_COMM,ierr)
+ call mpi_send(ene0,1,mpi_double_precision,man,
+ * idreal,CG_COMM,ierr)
+ nf_mcmf=nf_mcmf+ind(4)
+ nmin=nmin+1
+ endif
+ enddo
+11 continue
+ do j=1,imm
+ call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+ man=muster(mpi_source)
+ call mpi_recv(varia,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(ene,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+ call mpi_recv(ene0,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call etotal(energy(0))
+ iconf=ind(2)
+ write (iout,*)
+ write (iout,*)
+ write (iout,*) 'Conformation #',iconf,ind(5)
+
+ etot=energy(0)
+ call enerprint(energy(0))
+ call briefout(iconf,etot)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call calc_tmscore(tm,.true.)
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co,tm
+ else
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+ nmin=nmin+1
+ enddo
+1101 continue
+ do i=1, nodes-1
+ ind(1)=0
+ ind(2)=0
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
+ * ierr)
+ enddo
+ return
+ end
+c---------------------------------------------------------------------------
+
projects / unres.git / blobdiff