From a7f4fb1b4bfdc26741358b5cf05d02524b8b6ba5 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 24 Sep 2012 14:02:06 +0200 Subject: [PATCH] MULTCONF is working now Conflicts: bin/unres/MD/unres_ifort_MPICH_GAB.exe --- source/unres/src_MD/cinfo.f | 6 +++--- source/unres/src_MD/unres.F | 36 ++++++++++++++++++++---------------- 2 files changed, 23 insertions(+), 19 deletions(-) diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index 2f905cc..9508491 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 3 1 3 +C 3 1 9 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.1 build 3' - write(iout,*)'compiled Fri Sep 21 12:34:54 2012' + write(iout,*)'Version 3.1 build 9' + write(iout,*)'compiled Mon Sep 24 13:56:56 2012' write(iout,*)'compiled by czarek@piasek3' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.32-42-generic ' diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F index 053eec6..b14c040 100644 --- a/source/unres/src_MD/unres.F +++ b/source/unres/src_MD/unres.F @@ -397,7 +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 @@ -408,14 +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 @@ -443,12 +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 @@ -481,8 +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 @@ -519,7 +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)) @@ -527,17 +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. @@ -546,12 +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 @@ -589,18 +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 -- 1.7.9.5