subroutine minim_jlee c controls minimization and sorting routines implicit real*8 (a-h,o-z) include 'DIMENSIONS' parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) include 'COMMON.VAR' include 'COMMON.IOUNITS' include 'COMMON.MINIM' include 'COMMON.CONTROL' external func,gradient,fdum real ran1,ran2,ran3 #ifdef MPI include 'mpif.h' include 'COMMON.SETUP' dimension muster(mpi_status_size) #endif include 'COMMON.GEO' include 'COMMON.FFIELD' include 'COMMON.SBRIDGE' include 'COMMON.DISTFIT' include 'COMMON.CHAIN' dimension var(maxvar),erg(mxch*(mxch+1)/2+1) dimension var2(maxvar) integer iffr(maxres),ihpbt(maxdim),jhpbt(maxdim) double precision d(maxvar),v(1:lv+1),garbage(maxvar) double precision energia(0:n_ene),time0s,time1s dimension indx(9),info(12) dimension iv(liv) dimension idum(1),rdum(1) dimension icont(2,maxcont) logical check_var,fail integer iloop(2) common /przechowalnia/ v data rad /1.745329252d-2/ c receive # of start ! print *,'Processor',me,' calling MINIM_JLEE maxfun',maxfun, ! & ' maxmin',maxmin,' tolf',tolf,' rtolf',rtolf nhpb0=nhpb 10 continue time0s=MPI_WTIME() c print *, 'MINIM_JLEE: ',me,' is waiting' call mpi_recv(info,12,mpi_integer,king,idint,CG_COMM, * muster,ierr) time1s=MPI_WTIME() write (iout,'(a12,f10.4,a4)')'Waiting for ',time1s-time0s,' sec' call flush(iout) n=info(1) c print *, 'MINIM_JLEE: ',me,' received: ',n crc if (ierr.ne.0) go to 100 c if # = 0, return if (n.eq.0) then write (iout,*) 'Finishing minim_jlee - signal',n,' from master' call flush(iout) return endif nfun=0 IF (n.lt.0) THEN call mpi_recv(var,nvar,mpi_double_precision, * king,idreal,CG_COMM,muster,ierr) call mpi_recv(iffr,nres,mpi_integer, * king,idint,CG_COMM,muster,ierr) call mpi_recv(var2,nvar,mpi_double_precision, * king,idreal,CG_COMM,muster,ierr) ELSE c receive initial values of variables call mpi_recv(var,nvar,mpi_double_precision, * king,idreal,CG_COMM,muster,ierr) crc if (ierr.ne.0) go to 100 ENDIF if(vdisulf.and.info(2).ne.-1) then if(info(4).ne.0)then call mpi_recv(ihpbt,info(4),mpi_integer, * king,idint,CG_COMM,muster,ierr) call mpi_recv(jhpbt,info(4),mpi_integer, * king,idint,CG_COMM,muster,ierr) endif endif IF (n.lt.0) THEN n=-n nhpb=nhpb0 link_start=1 link_end=nhpb call init_int_table call contact_cp(var,var2,iffr,nfun,n) ENDIF if(vdisulf.and.info(2).ne.-1) then nss=0 if(info(4).ne.0)then cd write(iout,*) 'SS=',info(4),'N=',info(1),'IT=',info(2) call var_to_geom(nvar,var) call chainbuild do i=1,info(4) if (dist(ihpbt(i),jhpbt(i)).lt.7.0) then nss=nss+1 ihpb(nss)=ihpbt(i) jhpb(nss)=jhpbt(i) cd write(iout,*) 'SS mv=',info(3), cd & ihpb(nss)-nres,jhpb(nss)-nres, cd & dist(ihpb(nss),jhpb(nss)) dhpb(nss)=dbr forcon(nss)=fbr else cd write(iout,*) 'rm SS mv=',info(3), cd & ihpbt(i)-nres,jhpbt(i)-nres,dist(ihpbt(i),jhpbt(i)) endif enddo endif nhpb=nss link_start=1 link_end=nhpb call init_int_table endif if (info(3).eq.14) then write(iout,*) 'calling local_move',info(7),info(8) call local_move_init(.false.) call var_to_geom(nvar,var) call local_move(info(7),info(8),20d0,50d0) call geom_to_var(nvar,var) endif if (info(3).eq.16) then write(iout,*) 'calling beta_slide',info(7),info(8), & info(10), info(11), info(12) call var_to_geom(nvar,var) call beta_slide(info(7),info(8),info(10),info(11),info(12) & ,nfun,n) call geom_to_var(nvar,var) endif if (info(3).eq.17) then write(iout,*) 'calling beta_zip',info(7),info(8) call var_to_geom(nvar,var) call beta_zip(info(7),info(8),nfun,n) call geom_to_var(nvar,var) endif crc overlap test if (overlapsc) then call var_to_geom(nvar,var) call chainbuild call etotal(energia(0)) nfun=nfun+1 if (energia(1).eq.1.0d20) then info(3)=-info(3) write (iout,'(a,1pe14.5)')'#OVERLAP evdw=1d20',energia(1) call overlap_sc(fail) if(.not.fail) then call geom_to_var(nvar,var) call etotal(energia(0)) nfun=nfun+1 write (iout,'(a,1pe14.5)')'#OVERLAP evdw after',energia(1) else v(10)=1.0d20 iv(1)=-1 goto 201 endif endif endif if (searchsc) then call var_to_geom(nvar,var) call sc_move(2,nres-1,1,10d0,nft_sc,etot) call geom_to_var(nvar,var) cd write(iout,*) 'sc_move',nft_sc,etot endif if (check_var(var,info)) then v(10)=1.0d21 iv(1)=6 goto 201 endif crc ! write (iout,*) 'MINIM_JLEE: Processor',me,' nvar',nvar ! write (iout,'(8f10.4)') (var(i),i=1,nvar) ! write (*,*) 'MINIM_JLEE: Processor',me,' received nvar',nvar ! write (*,'(8f10.4)') (var(i),i=1,nvar) do i=1,nvar garbage(i)=var(i) enddo call deflt(2,iv,liv,lv,v) * 12 means fresh start, dont call deflt iv(1)=12 * max num of fun calls if (maxfun.eq.0) maxfun=500 iv(17)=maxfun * max num of iterations if (maxmin.eq.0) maxmin=1000 iv(18)=maxmin * controls output iv(19)=2 * selects output unit cd iv(21)=iout iv(21)=0 * 1 means to print out result iv(22)=0 cd iv(22)=1 * 1 means to print out summary stats iv(23)=0 * 1 means to print initial x and d iv(24)=0 c if(me.eq.3.and.n.eq.255) then c print *,' CHUJ: stoi' c iv(21)=6 c iv(22)=1 c iv(23)=1 c iv(24)=1 c endif * min val for v(radfac) default is 0.1 v(24)=0.1D0 * max val for v(radfac) default is 4.0 v(25)=2.0D0 c v(25)=4.0D0 * check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) * the sumsl default is 0.1 v(26)=0.1D0 * false conv if (act fnctn decrease) .lt. v(34) * the sumsl default is 100*machep v(34)=v(34)/100.0D0 * absolute convergence if (tolf.eq.0.0D0) tolf=1.0D-4 v(31)=tolf * relative convergence if (rtolf.eq.0.0D0) rtolf=1.0D-4 v(32)=rtolf * controls initial step size v(35)=1.0D-1 * large vals of d correspond to small components of step do i=1,nphi d(i)=1.0D-1 enddo do i=nphi+1,nvar d(i)=1.0D-1 enddo c minimize energy ! write (iout,*) 'Processor',me,' nvar',nvar ! write (iout,*) 'Variables BEFORE minimization:' ! write (iout,'(8f10.4)') (rad2deg*var(i),i=1,nvar) c print *, 'MINIM_JLEE: ',me,' before SUMSL ' call func(nvar,var,nf,eee,idum,rdum,fdum) nfun=nfun+1 if(eee.ge.1.0d20) then c print *,'MINIM_JLEE: ',me,' CHUJ NASTAPIL' c print *,' energy before SUMSL =',eee c print *,' aborting local minimization' iv(1)=-1 v(10)=eee go to 201 endif ct time0s=MPI_WTIME() call sumsl(nvar,d,var,func,gradient,iv,liv,lv,v,idum,rdum,fdum) ct write(iout,*) 'sumsl time=',MPI_WTIME()-time0s,iv(7),v(10) c print *, 'MINIM_JLEE: ',me,' after SUMSL ' c find which conformation was returned from sumsl nfun=nfun+iv(7) ! print *,'Processor',me,' iv(17)',iv(17),' iv(18)',iv(18),' nf',nf, ! & ' retcode',iv(1),' energy',v(10),' tolf',v(31),' rtolf',v(32) c if (iv(1).ne.4 .or. nf.le.1) then c write (*,*) 'Processor',me,' something bad in SUMSL',iv(1),nf c write (*,*) 'Initial Variables' c write (*,'(8f10.4)') (rad2deg*garbage(i),i=1,nvar) c write (*,*) 'Variables' c write (*,'(8f10.4)') (rad2deg*var(i),i=1,nvar) c write (*,*) 'Vector d' c write (*,'(8f10.4)') (d(i),i=1,nvar) c write (iout,*) 'Processor',me,' something bad in SUMSL', c & iv(1),nf c write (iout,*) 'Initial Variables' c write (iout,'(8f10.4)') (rad2deg*garbage(i),i=1,nvar) c write (iout,*) 'Variables' c write (iout,'(8f10.4)') (rad2deg*var(i),i=1,nvar) c write (iout,*) 'Vector d' c write (iout,'(8f10.4)') (d(i),i=1,nvar) c endif c if (nf.lt.iv(6)-1) then c recalculate intra- and interchain energies c call func(nvar,var,nf,v(10),iv,v,fdum) c else if (nf.eq.iv(6)-1) then c regenerate conformation c call var_to_geom(nvar,var) c call chainbuild c endif c change origin and axes to standard ECEPP format c call var_to_geom(nvar,var) ! write (iout,*) 'MINIM_JLEE after minim: Processor',me,' nvar',nvar ! write (iout,'(8f10.4)') (var(i),i=1,nvar) ! write (iout,*) 'Energy:',v(10) c send back output c print *, 'MINIM_JLEE: ',me,' minimized: ',n 201 continue indx(1)=n c return code: 6-gradient 9-number of ftn evaluation, etc indx(2)=iv(1) c total # of ftn evaluations (for iwf=0, it includes all minimizations). indx(3)=nfun indx(4)=info(2) indx(5)=info(3) indx(6)=nss indx(7)=info(5) indx(8)=info(6) indx(9)=info(9) call mpi_send(indx,9,mpi_integer,king,idint,CG_COMM, * ierr) c send back energies c al & cc c calculate contact order #ifdef CO_BIAS call contact(.false.,ncont,icont,co) erg(1)=v(10)-1.0d2*co #else erg(1)=v(10) #endif j=1 call mpi_send(erg,j,mpi_double_precision,king,idreal, * CG_COMM,ierr) #ifdef CO_BIAS call mpi_send(co,j,mpi_double_precision,king,idreal, * CG_COMM,ierr) #endif c send back values of variables call mpi_send(var,nvar,mpi_double_precision, * king,idreal,CG_COMM,ierr) ! print * , 'MINIM_JLEE: Processor',me,' send erg and var ' if(vdisulf.and.info(2).ne.-1.and.nss.ne.0) then cd call intout cd call chainbuild cd call etotal(energia(0)) cd etot=energia(0) cd call enerprint(energia(0)) call mpi_send(ihpb,nss,mpi_integer, * king,idint,CG_COMM,ierr) call mpi_send(jhpb,nss,mpi_integer, * king,idint,CG_COMM,ierr) endif go to 10 100 print *, ' error in receiving message from emperor', me call mpi_abort(mpi_comm_world,ierror,ierrcode) return 200 print *, ' error in sending message to emperor' call mpi_abort(mpi_comm_world,ierror,ierrcode) return 300 print *, ' error in communicating with emperor' call mpi_abort(mpi_comm_world,ierror,ierrcode) return 956 format (' initial energy could not be calculated',41x) 957 format (80x) 965 format (' convergence code ',i2,' # of function calls ', * i4,' # of gradient calls ',i4,10x) 975 format (' energy ',1p,e12.4,' scaled gradient ',e11.3,32x) end logical function check_var(var,info) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.IOUNITS' include 'COMMON.GEO' include 'COMMON.SETUP' dimension var(maxvar) dimension info(3) C AL ------- check_var=.false. do i=nphi+ntheta+1,nphi+ntheta+nside ! Check the side chain "valence" angles alpha if (var(i).lt.1.0d-7) then write (iout,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!' write (iout,*) 'Processor',me,'received bad variables!!!!' write (iout,*) 'Variables' write (iout,'(8f10.4)') (rad2deg*var(j),j=1,nvar) write (iout,*) 'Continuing calculations at this point', & ' could destroy the results obtained so far... ABORTING!!!!!!' write (iout,'(a19,i5,f10.4,a4,2i4,a3,i3)') & 'valence angle alpha',i-nphi-ntheta,var(i), & 'n it',info(1),info(2),'mv ',info(3) write (*,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!' write (*,*) 'Processor',me,'received bad variables!!!!' write (*,*) 'Variables' write (*,'(8f10.4)') (rad2deg*var(j),j=1,nvar) write (*,*) 'Continuing calculations at this point', & ' could destroy the results obtained so far... ABORTING!!!!!!' write (*,'(a19,i5,f10.4,a4,2i4,a3,i3)') & 'valence angle alpha',i-nphi-ntheta,var(i), & 'n it',info(1),info(2),'mv ',info(3) check_var=.true. return endif enddo ! Check the backbone "valence" angles theta do i=nphi+1,nphi+ntheta if (var(i).lt.1.0d-7) then write (iout,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!' write (iout,*) 'Processor',me,'received bad variables!!!!' write (iout,*) 'Variables' write (iout,'(8f10.4)') (rad2deg*var(j),j=1,nvar) write (iout,*) 'Continuing calculations at this point', & ' could destroy the results obtained so far... ABORTING!!!!!!' write (iout,'(a19,i5,f10.4,a4,2i4,a3,i3)') & 'valence angle theta',i-nphi,var(i), & 'n it',info(1),info(2),'mv ',info(3) write (*,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!' write (*,*) 'Processor',me,'received bad variables!!!!' write (*,*) 'Variables' write (*,'(8f10.4)') (rad2deg*var(j),j=1,nvar) write (*,*) 'Continuing calculations at this point', & ' could destroy the results obtained so far... ABORTING!!!!!!' write (*,'(a19,i5,f10.4,a4,2i4,a3,i3)') & 'valence angle theta',i-nphi,var(i), & 'n it',info(1),info(2),'mv ',info(3) check_var=.true. return endif enddo return end