From: Cezary Czaplewski Date: Sat, 12 Aug 2017 19:12:13 +0000 (+0200) Subject: multichain cleaning output X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=3e42b5f53e0ec03cd03009f3b857931ce7ee25c2;p=unres.git multichain cleaning output --- diff --git a/source/cluster/wham/src-M/CMakeLists.txt b/source/cluster/wham/src-M/CMakeLists.txt index a230f1e..2b18189 100644 --- a/source/cluster/wham/src-M/CMakeLists.txt +++ b/source/cluster/wham/src-M/CMakeLists.txt @@ -183,7 +183,7 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" ) #========================================= # Set full unres CLUSTER sources #========================================= -set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} proc_proc.c) +set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c) #========================================= # Build the binary diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index 2302af9..968a9f1 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -131,7 +131,7 @@ c write(iout,*) "TEST_ENE",constr_homology c write(iout,*) "TEST_ENE",ehomology_constr - write (iout,*) "ft(6)",fact(6),wliptran,eliptran +c write (iout,*) "ft(6)",fact(6),wliptran,eliptran #ifdef SPLITELE if (shield_mode.gt.0) then etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2 diff --git a/source/cluster/wham/src-M/main_clust.F b/source/cluster/wham/src-M/main_clust.F index 9835c01..3c7e430 100644 --- a/source/cluster/wham/src-M/main_clust.F +++ b/source/cluster/wham/src-M/main_clust.F @@ -62,6 +62,7 @@ C call initialize call openunits + call cinfo call parmread call read_control call molread @@ -148,8 +149,6 @@ C C CALCULATE DISTANCES C call daread_ccoords(1,ncon_work) - write (iout,*) "AM I HERE" - call flush(iout) ind1=0 DO I=1,NCON_work-1 if (mod(i,100).eq.0) print *,'Calculating RMS i=',i @@ -191,7 +190,7 @@ c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND) #ifdef MPI - WRITE (iout,*) "Wchodze do call MPI_Gatherv" +c WRITE (iout,*) "Wchodze do call MPI_Gatherv" call MPI_Gatherv(diss_buf(1),scount_buf,MPI_REAL,diss(1), & scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR) if (me.eq.master) then diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F index 4e5632e..1ce5ba9 100644 --- a/source/cluster/wham/src-M/probabl.F +++ b/source/cluster/wham/src-M/probabl.F @@ -90,8 +90,8 @@ C#define DEBUG fT(l)=1.12692801104297249644d0/ & dlog(dexp(quotl)+dexp(-quotl)) enddo - write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft - call flush(iout) +c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft +c call flush(iout) #if defined(FUNCTH) ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/ & 320.0d0 @@ -117,7 +117,7 @@ C#define DEBUG ii=i #endif C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me) - call flush(iout) +c call flush(iout) if (ib.eq.1) then do j=1,nres do k=1,3 @@ -148,15 +148,13 @@ C call flush(iout) totfree_buf(i)=totfree(i) c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) - call enerprint(energia(0),fT) +c call enerprint(energia(0),fT) c call pdbout(totfree(i),16,i) -#define DEBUG #ifdef DEBUG write (iout,*) i," energia",(energia(j),j=0,max_ene) write (iout,*) "etot", etot write (iout,*) "ft(6)", ft(6) #endif -#undef DEBUG do k=1,max_ene enetb(k,i)=energia(k) enddo @@ -247,24 +245,24 @@ c scount_buf2=scount(0) c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1) #ifdef MPI - WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)" +c WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)" call MPI_Gatherv(Fdimless_buf(1),scount(me), & MPI_REAL,Fdimless(1), & scount(0),idispl(0),MPI_REAL,Master, & MPI_COMM_WORLD, IERROR) - WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)" +c WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)" call MPI_Gatherv(totfree_buf(1),scount(me), & MPI_DOUBLE_PRECISION,totfree(1), & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master, & MPI_COMM_WORLD, IERROR) - WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)" +c WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)" call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me), & MPI_DOUBLE_PRECISION,entfac(1), & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master, & MPI_COMM_WORLD, IERROR) - WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)" +c WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)" if (me.eq.Master) then - WRITE (iout,*) "me.eq.Master" +c WRITE (iout,*) "me.eq.Master" #endif #ifdef DEBUG write (iout,*) "The FDIMLESS array before sorting" @@ -272,16 +270,16 @@ c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1) c write (iout,*) i,fdimless(i) enddo #endif - WRITE (iout,*) "Wchodze do call mysort1" +c WRITE (iout,*) "Wchodze do call mysort1" call mysort1(ncon,Fdimless,list_conf) - WRITE (iout,*) "Wychodze z call mysort1" -C#ifdef DEBUG +c WRITE (iout,*) "Wychodze z call mysort1" +#ifdef DEBUG write (iout,*) "The FDIMLESS array after sorting" do i=1,ncon write (iout,*) i,list_conf(i),fdimless(i) enddo -c#endif - WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)" +#endif +c WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)" do i=1,ncon totfree(i)=fdimless(i) enddo @@ -296,13 +294,13 @@ c write (iout,*) "qfree",qfree write (iout,*) "ncon", ncon,maxstr_proc do i=1,min0(ncon,maxstr_proc)-1 sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree -C#ifdef DEBUG +#ifdef DEBUG write (iout,*) "tu szukaj ponizej 7" write (iout,*) i,ib,beta_h(ib), & 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i), & totfree(list_conf(i)), & -entfac(list_conf(i)),fdimless(i),sumprob -C#endif +#endif if (sumprob.gt.prob_limit) goto 122 c if (sumprob.gt.1.00d0) goto 122 nlist=nlist+1 diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F index 55f52e3..6f8920a 100644 --- a/source/cluster/wham/src-M/read_coords.F +++ b/source/cluster/wham/src-M/read_coords.F @@ -212,6 +212,7 @@ c call flush(iout) enddo enddo else + itmp=0 #if (defined(AIX) && !defined(JUBL)) call xdrf3dfcoord_(ixdrf, csingle, itmp, prec, iret) if (iret.eq.0) goto 101 @@ -686,7 +687,7 @@ c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss), #endif C#undef DEBUG enddo - write (iout,*) "just before leave" +c write (iout,*) "just before leave" call flush(iout) return end diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F index a3feaa5..9e80118 100644 --- a/source/cluster/wham/src-M/readrtns.F +++ b/source/cluster/wham/src-M/readrtns.F @@ -168,8 +168,7 @@ C C Read weights of the subsequent energy terms. call card_concat(weightcard) write(iout,*) weightcard -C call reada(weightcard,'WSC',wsc,1.0d0) - write(iout,*) wsc + call reada(weightcard,'WSC',wsc,1.0d0) call reada(weightcard,'WLONG',wsc,wsc) call reada(weightcard,'WSCP',wscp,1.0d0) call reada(weightcard,'WELEC',welec,1.0D0) diff --git a/source/cluster/wham/src-M/work_partition.F b/source/cluster/wham/src-M/work_partition.F index ba87bd2..f29b01f 100644 --- a/source/cluster/wham/src-M/work_partition.F +++ b/source/cluster/wham/src-M/work_partition.F @@ -80,7 +80,7 @@ C & "Processor",i," indstart",indstart(i), C & " indend",indend(i)," count",scount(i) C enddo endif - write(iout,*) "just before leave" +c write(iout,*) "just before leave" return end #endif diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F index aa1a6d3..ae11faf 100644 --- a/source/unres/src_MD-M/MD_A-MTS.F +++ b/source/unres/src_MD-M/MD_A-MTS.F @@ -1700,11 +1700,11 @@ c call chainbuild_cart & "Time step reduced to",d_time, & " because of too large initial acceleration." endif -C if(me.eq.king.or..not.out1file)then -C write(iout,*) "Potential energy and its components" -C call enerprint(potEcomp) + if(me.eq.king.or..not.out1file)then + write(iout,*) "Potential energy and its components" + call enerprint(potEcomp) c write(iout,*) (potEcomp(i),i=0,n_ene) -C endif + endif potE=potEcomp(0)-potEcomp(20) totE=EK+potE itime=0 diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F index 5731d5a..e50438e 100644 --- a/source/unres/src_MD/unres.F +++ b/source/unres/src_MD/unres.F @@ -287,7 +287,7 @@ crc overlap test #endif if (outpdb) call pdbout(etot,titel(:32),ipdb) if (outmol2) call mol2out(etot,titel(:32)) - if (iretcode.ne.4) call check_ecartint + if (minim .and. iretcode.ne.4) call check_ecartint return end c--------------------------------------------------------------------------- diff --git a/source/wham/src-M/cxread.F b/source/wham/src-M/cxread.F index c4cc7bb..c0319f6 100644 --- a/source/wham/src-M/cxread.F +++ b/source/wham/src-M/cxread.F @@ -5,6 +5,7 @@ include 'DIMENSIONS.FREE' integer MaxTraj parameter (MaxTraj=2050) + include 'COMMON.CONTROL' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.NAMES' diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index a0b80a5..2c40d28 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -189,11 +189,9 @@ c detecting NaNQ #ifdef MPL c endif #endif -#define DEBUG #ifdef DEBUG call enerprint(energia,fact) #endif -#undef DEBUG if (calc_grad) then C C Sum up the components of the Cartesian gradient. diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index eb007cd..963212c 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -364,7 +364,7 @@ C do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo - write (iout,*) "tu dochodze" +c write (iout,*) "tu dochodze" do iblock=1,2 do i=-maxthetyp,maxthetyp do j=-maxthetyp,maxthetyp @@ -399,7 +399,7 @@ C write (iout,*) "KURWA1" do j=-nthetyp,nthetyp do k=-nthetyp,nthetyp read (ithep,'(6a)') res1 - write(iout,*) res1,i,j,k +c write(iout,*) res1,i,j,k read (ithep,*) aa0thet(i,j,k,iblock) read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm) read (ithep,*) @@ -821,7 +821,7 @@ cc maxinter is maximum interaction sites do j=1,nsccortyp read (isccor,*) &nterm_sccor(i,j),nlor_sccor(i,j) - write (iout,*) nterm_sccor(i,j) +c write (iout,*) nterm_sccor(i,j) v0ijsccor=0.0d0 v0ijsccor1=0.0d0 v0ijsccor2=0.0d0 @@ -830,8 +830,8 @@ cc maxinter is maximum interaction sites nterm_sccor(-i,j)=nterm_sccor(i,j) nterm_sccor(-i,-j)=nterm_sccor(i,j) nterm_sccor(i,-j)=nterm_sccor(i,j) - write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j), - & nterm_sccor(-i,-j),nterm_sccor(i,-j) +c write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j), +c & nterm_sccor(-i,-j),nterm_sccor(i,-j) do k=1,nterm_sccor(i,j) read (isccor,*) kk,v1sccor(k,l,i,j) & ,v2sccor(k,l,i,j) diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f index 8e0b88a..e14e115 100644 --- a/source/wham/src-M/rmscalc.f +++ b/source/wham/src-M/rmscalc.f @@ -161,7 +161,7 @@ c------------------------------------------------------------------------- C write (iout,*) "tu2", nres,nsup noverlap=nres if (nres.gt.nsup) noverlap=nsup - write (iout,*) "tu3,",noverlap +c write (iout,*) "tu3,",noverlap do i=1,symetr nperm=nperm*i enddo