X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Funres.F;h=b8dd5ec07713d9856c96e1786aae910ab849b8c5;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=053eec6ee1dacbd2eeffa4142d752ce3fb9a5c6f;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F index 053eec6..b8dd5ec 100644 --- a/source/unres/src_MD/unres.F +++ b/source/unres/src_MD/unres.F @@ -248,6 +248,7 @@ crc overlap test time1=tcpu() #endif call minim_dc(etot,iretcode,nfun) + if(iretcode.eq.8) call check_ecartint else if (indpdb.ne.0) then call bond_regular @@ -397,7 +398,7 @@ 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 @@ -408,14 +409,14 @@ 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 @@ -443,12 +444,12 @@ 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 @@ -481,8 +482,9 @@ 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 @@ -519,7 +521,8 @@ 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)) @@ -527,17 +530,17 @@ 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. @@ -546,12 +549,13 @@ 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 @@ -589,18 +593,19 @@ 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 @@ -693,7 +698,7 @@ c--------------------------------------------------------------------------- include 'COMMON.MD' include 'COMMON.SBRIDGE' common /srutu/ icall - double precision energy(0:max_ene) + double precision energy(0:n_ene) c do i=2,nres c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0) c if (itype(i).ne.10) @@ -732,6 +737,7 @@ c enddo print *,'icheckgrad=',icheckgrad goto (10,20,30) icheckgrad 10 call check_ecartint + call check_ecartint return 20 call check_cartgrad return @@ -769,7 +775,7 @@ c--------------------------------------------------------------------------- include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CONTROL' - double precision energy(0:max_ene) + double precision energy(0:n_ene) logical debug /.false./ call chainbuild call etotal(energy(0))