From 23c53ef4bfe4b994173cbbb61ecb859e829b4d48 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 25 May 2015 11:27:00 +0200 Subject: [PATCH] Warnig Debug ON --- source/unres/src_MD-M/parmread.F | 30 +++++++++++----------- source/wham/src-M/DIMENSIONS.ZSCOPT | 2 +- source/wham/src-M/energy_p_new.F | 5 ++-- source/wham/src-M/include_unres/COMMON.LOCAL | 14 ++++++----- source/wham/src-M/include_unres/COMMON.SBRIDGE | 3 ++- source/wham/src-M/parmread.F | 32 ++++++++++++++---------- 6 files changed, 48 insertions(+), 38 deletions(-) diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index c841df2..7626334 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -1267,13 +1267,13 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G** c energy surface of diethyl disulfide. c A. Liwo and U. Kozlowska, 11/24/03 c - D0CM = 3.78d0 - AKCM = 15.1d0 - AKTH = 11.0d0 - AKCT = 12.0d0 - V1SS =-1.08d0 - V2SS = 7.61d0 - V3SS = 13.7d0 +C D0CM = 3.78d0 +C AKCM = 15.1d0 +C AKTH = 11.0d0 +C AKCT = 12.0d0 +C V1SS =-1.08d0 +C V2SS = 7.61d0 +C V3SS = 13.7d0 c akcm=0.0d0 c akth=0.0d0 c akct=0.0d0 @@ -1281,14 +1281,14 @@ c v1ss=0.0d0 c v2ss=0.0d0 c v3ss=0.0d0 - if(me.eq.king) then - write (iout,'(/a)') "Disulfide bridge parameters:" - write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr - write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm - write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct - write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss, - & ' v3ss:',v3ss - endif +C if(me.eq.king) then +C write (iout,'(/a)') "Disulfide bridge parameters:" +C write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr +C write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm +C write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct +C write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss, +C & ' v3ss:',v3ss +C endif return 111 write (iout,*) "Error reading bending energy parameters." goto 999 diff --git a/source/wham/src-M/DIMENSIONS.ZSCOPT b/source/wham/src-M/DIMENSIONS.ZSCOPT index 2f5ee76..cfc74a4 100644 --- a/source/wham/src-M/DIMENSIONS.ZSCOPT +++ b/source/wham/src-M/DIMENSIONS.ZSCOPT @@ -25,7 +25,7 @@ c Maximum number of grid points in energy map evaluation parameter (max_x=200,max_y=200,max_minim=1000) c Maximum number of processors integer MaxProcs - parameter (MaxProcs = 2048) + parameter (MaxProcs = 128) c Maximum number of optimizable parameters integer max_paropt parameter (max_paropt=500) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index eb9043d..e4a2a9e 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -831,8 +831,8 @@ C write(iout,*) 'k=',k C call the energy function that removes the artifical triple disulfide C bond the soubroutine is located in ssMD.F evdw=evdw+evdwij -C if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') -C & 'evdw',i,j,evdwij,'tss' + write (iout,'(a6,2i5,0pf7.3,a3)') + & 'evdw',i,j,evdwij,'tss' endif!dyn_ss_mask(k) enddo! k ELSE @@ -4658,6 +4658,7 @@ c 3 = SC...Ca...Ca...SCi esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo + write (iout,*)"EBACK_SC_COR",esccor,i c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp, c & nterm_sccor(isccori,isccori1),isccori,isccori1 c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci diff --git a/source/wham/src-M/include_unres/COMMON.LOCAL b/source/wham/src-M/include_unres/COMMON.LOCAL index 748e26a..3e68e82 100644 --- a/source/wham/src-M/include_unres/COMMON.LOCAL +++ b/source/wham/src-M/include_unres/COMMON.LOCAL @@ -9,12 +9,12 @@ C Parameters of the virtual-bond-angle probability distribution C Parameters of the side-chain probability distribution common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp), - &d sc0(ntyp1), + &dsc0(ntyp1), & nlob(ntyp1) C Parameters of ab initio-derived potential of virtual-bond-angle bending integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, & ithetyp(-ntyp1:ntyp1),nntheterm - double precision aa0thet(-maxthetyp1:maxthetyp1, + common /theta_abinitio/ aa0thet(-maxthetyp1:maxthetyp1, &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), & aathet(maxtheterm,-maxthetyp1:maxthetyp1, &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), @@ -29,11 +29,13 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1, &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2), & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2) - common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet, - & ffthet, - & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, + &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2), + & ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, & ndouble,nntheterm + + double precision aa0thet,aathet,bbthet,ccthet,ddthet,eethet, + & ffthet, + & ggthet C Virtual-bond lenghts double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv integer loc_start,loc_end,ithet_start,ithet_end,iphi_start, diff --git a/source/wham/src-M/include_unres/COMMON.SBRIDGE b/source/wham/src-M/include_unres/COMMON.SBRIDGE index 1380548..8222ff7 100644 --- a/source/wham/src-M/include_unres/COMMON.SBRIDGE +++ b/source/wham/src-M/include_unres/COMMON.SBRIDGE @@ -14,5 +14,6 @@ logical dyn_ss,dyn_ss_mask common /dyn_ssbond/ dtriss,atriss,btriss,ctriss,Ht, & dyn_ssbond_ij(maxres,maxres), - & idssb(maxdim),jdssb(maxdim), + & idssb(maxdim),jdssb(maxdim) + common /dyn_ss_logic/ & dyn_ss,dyn_ss_mask(maxres) diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index 750f03e..87be54f 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -35,6 +35,7 @@ C character*16 key integer iparm double precision ip,mp + character*6 res1 C write (iout,*) "KURWA" C C Body @@ -56,14 +57,14 @@ C Assign virtual-bond length write (iout,*) "iparm",iparm," myparm",myparm c If reading not own parameters, skip assignment - call reada(weightcard,"D0CM",d0cm,3.78d0) - call reada(weightcard,"AKCM",akcm,15.1d0) - call reada(weightcard,"AKTH",akth,11.0d0) - call reada(weightcard,"AKCT",akct,12.0d0) - call reada(weightcard,"V1SS",v1ss,-1.08d0) - call reada(weightcard,"V2SS",v2ss,7.61d0) - call reada(weightcard,"V3SS",v3ss,13.7d0) - call reada(weightcard,"EBR",ebr,-5.50D0) + call reada(controlcard,"D0CM",d0cm,3.78d0) + call reada(controlcard,"AKCM",akcm,15.1d0) + call reada(controlcard,"AKTH",akth,11.0d0) + call reada(controlcard,"AKCT",akct,12.0d0) + call reada(controlcard,"V1SS",v1ss,-1.08d0) + call reada(controlcard,"V2SS",v2ss,7.61d0) + call reada(controlcard,"V3SS",v3ss,13.7d0) + call reada(controlcard,"EBR",ebr,-5.50D0) call reada(controlcard,"DTRISS",dtriss,1.0D0) call reada(controlcard,"ATRISS",atriss,0.3D0) call reada(controlcard,"BTRISS",btriss,0.02D0) @@ -351,7 +352,7 @@ C C Read the parameters of Utheta determined from ab initio surfaces C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C -c write (iout,*) "tu dochodze" + write (iout,*) "tu dochodze" read (ithep,*) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble nntheterm=max0(ntheterm,ntheterm2,ntheterm3) @@ -359,7 +360,7 @@ c write (iout,*) "tu dochodze" do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo -c write (iout,*) "tu dochodze" + write (iout,*) "tu dochodze" do iblock=1,2 do i=-maxthetyp,maxthetyp do j=-maxthetyp,maxthetyp @@ -388,11 +389,13 @@ c write (iout,*) "tu dochodze" enddo enddo enddo + write (iout,*) "KURWA1" do iblock=1,2 do i=0,nthetyp do j=-nthetyp,nthetyp do k=-nthetyp,nthetyp read (ithep,'(6a)') res1 + 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,*) @@ -410,6 +413,7 @@ c write (iout,*) "tu dochodze" enddo enddo enddo + write(iout,*) "KURWA1.1" C C For dummy ends assign glycine-type coefficients of theta-only terms; the C coefficients of theta-and-gamma-dependent terms are zero. @@ -429,6 +433,7 @@ C aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0 enddo enddo + write(iout,*) "KURWA1.5" C Substitution for D aminoacids from symmetry. do iblock=1,2 do i=-nthetyp,0 @@ -507,7 +512,7 @@ C call flush(iout) endif #endif - + write(iout,*) 'KURWA2' #ifdef CRYST_SC C C Read the parameters of the probability distribution/energy expression @@ -615,6 +620,7 @@ C enddo #endif close(irotam) + write (iout,*) 'KURWAKURWA' #ifdef CRYST_TOR C C Read torsional parameters in old format @@ -1265,10 +1271,10 @@ C AKCT = 12.0d0 C V1SS =-1.08d0 C V2SS = 7.61d0 C V3SS = 13.7d0 - + write (iout,*) dyn_ss,'dyndyn' if (dyn_ss) then ss_depth=ebr/wsc-0.25*eps(1,1) -C write(iout,*) akcm,whpb,wsc,'KURWA' + write(iout,*) akcm,whpb,wsc,'KURWA' Ht=Ht/wsc-0.25*eps(1,1) akcm=akcm*whpb/wsc -- 1.7.9.5