X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Funres.F;h=a63047f007d37467e798bc61b7e2eb20d682784e;hb=ebe5a24f814747e3817bba4d7c0534f9f6fb3640;hp=067f4d86dde998c07ac9d41693a1da6d16a876a5;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F index 067f4d8..a63047f 100644 --- a/source/unres/src_MD/unres.F +++ b/source/unres/src_MD/unres.F @@ -52,7 +52,7 @@ c call memmon_print_usage() call init_task if (me.eq.king) - & write(iout,*)'### LAST MODIFIED 11/03/09 1:19PM by czarek' + & write(iout,*)'### LAST MODIFIED 03/28/12 23:29 by czarek' if (me.eq.king) call cinfo C Read force field parameters and job setup data call readrtns @@ -190,6 +190,7 @@ c--------------------------------------------------------------------------- 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 #ifdef MPI time00=MPI_Wtime() @@ -396,7 +397,7 @@ c--------------------------------------------------------------------------- include 'COMMON.SBRIDGE' double precision varia(maxvar) dimension ind(6) - double precision energy(0:max_ene) + double precision energy(0:n_ene) logical eof eof=.false. #ifdef MPI @@ -407,14 +408,14 @@ c--------------------------------------------------------------------------- close (intin) open(intin,file=intinname,status='old') - write (istat,'(a5,20a12)')"# ", + write (istat,'(a5,30a12)')"# ", & (wname(print_order(i)),i=1,nprint_ene) if (refstr) then - write (istat,'(a5,20a12)')"# ", + write (istat,'(a5,30a12)')"# ", & (ename(print_order(i)),i=1,nprint_ene), - & "ETOT total","RMSD","nat.contact","nnt.contact" + & "ETOT total","RMSD","nat.contact","nnt.contact","cont.order" else - write (istat,'(a5,20a12)')"# ", + write (istat,'(a5,30a12)')"# ", & (ename(print_order(i)),i=1,nprint_ene),"ETOT total" endif @@ -442,12 +443,12 @@ c Broadcast the order to compute internal coordinates to the slaves. etot=energy(0) if (refstr) then call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (istat,'(i5,20(f12.3))') iconf, + write (istat,'(i5,30(f12.3))') iconf, & (energy(print_order(i)),i=1,nprint_ene),etot, & rms,frac,frac_nn,co cjlee end else - write (istat,'(i5,16(f12.3))') iconf, + write (istat,'(i5,30(f12.3))') iconf, & (energy(print_order(i)),i=1,nprint_ene),etot endif enddo @@ -480,8 +481,9 @@ c Broadcast the order to compute internal coordinates to the slaves. call geom_to_var(nvar,varia) call chainbuild endif - write (iout,'(a,i7)') 'Conformation #',iconf + n=n+1 + write (iout,*) 'Conformation #',iconf,' read' imm=imm+1 ind(1)=1 ind(2)=n @@ -518,7 +520,8 @@ c print *,'result received from worker ',man,' sending now' iconf=ind(2) write (iout,*) write (iout,*) - write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5) + write (iout,*) 'Conformation #',iconf," sumsl return code ", + & ind(5) etot=energy(0) call enerprint(energy(0)) @@ -526,17 +529,17 @@ c print *,'result received from worker ',man,' sending now' c if (minim) call briefout(it,etot) if (refstr) then call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (istat,'(i5,19(f12.3))') iconf, + write (istat,'(i5,30(f12.3))') iconf, & (energy(print_order(i)),i=1,nprint_ene),etot, & rms,frac,frac_nn,co else - write (istat,'(i5,15(f12.3))') iconf, + write (istat,'(i5,30(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 + read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene call read_x(intin,*11) #ifdef MPI c Broadcast the order to compute internal coordinates to the slaves. @@ -545,12 +548,13 @@ c Broadcast the order to compute internal coordinates to the slaves. #endif call int_from_cart1(.false.) else - read (intin,'(i5)',end=1101,err=1101) iconf + 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 @@ -588,18 +592,19 @@ c Broadcast the order to compute internal coordinates to the slaves. iconf=ind(2) write (iout,*) write (iout,*) - write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5) + write (iout,*) 'Conformation #',iconf," sumsl return code ", + & ind(5) etot=energy(0) call enerprint(energy(0)) call briefout(it,etot) if (refstr) then call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (istat,'(i5,19(f12.3))') iconf, + write (istat,'(i5,30(f12.3))') iconf, & (energy(print_order(i)),i=1,nprint_ene),etot, & rms,frac,frac_nn,co else - write (istat,'(i5,15(f12.3))') iconf, + write (istat,'(i5,30(f12.3))') iconf, & (energy(print_order(i)),i=1,nprint_ene),etot endif nmin=nmin+1 @@ -731,6 +736,7 @@ c enddo print *,'icheckgrad=',icheckgrad goto (10,20,30) icheckgrad 10 call check_ecartint + call check_ecartint return 20 call check_cartgrad return @@ -754,9 +760,11 @@ c--------------------------------------------------------------------------- C Conformational Space Annealling programmed by Jooyoung Lee. C This method works only with parallel machines! #ifdef MPI - call together +csa call together + write (iout,*) "CSA is not supported in this version" #else - write (iout,*) "CSA works on parallel machines only" +csa write (iout,*) "CSA works on parallel machines only" + write (iout,*) "CSA is not supported in this version" #endif return end