X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=539102bac3da35bc2ed268e56a4250a0d775f05f;hb=c16c0dde5e41c15776ead4accc08b9cdbe742607;hp=c8bb8eba6e2786a63b75d01e8ec73db7d866b6ac;hpb=a0f6fbb2000f42d8b07a781e01f1cecc826004d1;p=unres.git diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index c8bb8eb..539102b 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -85,7 +85,7 @@ C FG slaves receive the WEIGHTS array time_Bcastw=time_Bcastw+MPI_Wtime()-time00 c call chainbuild_cart endif -c print *,'Processor',myrank,' calling etotal ipot=',ipot +C print *,'Processor',myrank,' calling etotal ipot=',ipot c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct #else c if (modecalc.eq.12.or.modecalc.eq.14) then @@ -98,6 +98,7 @@ c endif C C Compute the side-chain and electrostatic interaction energy C +C write(iout,*) "zaczynam liczyc energie" goto (101,102,103,104,105,106) ipot C Lennard-Jones potential. 101 call elj(evdw) @@ -117,10 +118,13 @@ C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence). goto 107 C Soft-sphere potential 106 call e_softsphere(evdw) +C write(iout,*) "skonczylem ipoty" + C C Calculate electrostatic (H-bonding) energy of the main chain. C 107 continue +C write(iout,*) "skonczylem ipoty" cmc cmc Sep-06: egb takes care of dynamic ss bonds too cmc @@ -442,7 +446,6 @@ cMS$ATTRIBUTES C :: proc_proc #endif double precision gradbufc(3,maxres),gradbufx(3,maxres), & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres) -#endif include 'COMMON.SETUP' include 'COMMON.IOUNITS' include 'COMMON.FFIELD' @@ -2338,6 +2341,7 @@ C endif c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then if (i.gt. nnt+2 .and. i.lt.nct+2) then +c write(iout,*) (itype(i-2)) iti = itortyp(itype(i-2)) else iti=ntortyp+1 @@ -2718,7 +2722,7 @@ C dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3), & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3) double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4), - & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4) + & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),eel_loc_ij common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi, & num_conti,j1,j2 @@ -2761,6 +2765,7 @@ c call vec_and_deriv time01=MPI_Wtime() #endif call set_matrices +c write (iout,*) "after set matrices" #ifdef TIMING time_mat=time_mat+MPI_Wtime()-time01 #endif @@ -2797,6 +2802,7 @@ c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms C C Loop over i,i+2 and i,i+3 pairs of the peptide groups C +c write(iout,*) "przed turnem3 loop" do i=iturn3_start,iturn3_end if (itype(i).eq.21 .or. itype(i+1).eq.21 & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21) cycle @@ -2889,7 +2895,7 @@ C------------------------------------------------------------------------------- dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3), & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3) double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4), - & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4) + & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),a22,a23,a32,a33 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi, & num_conti,j1,j2 @@ -3659,7 +3665,7 @@ c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2 iti1=itortyp(itype(i+1)) iti2=itortyp(itype(i+2)) iti3=itortyp(itype(i+3)) -c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3 +C write(iout,*) i,"iti1",iti1," iti2",iti2," iti3",iti3,itype(i+3) call transpose2(EUg(1,1,i+1),e1t(1,1)) call transpose2(Eug(1,1,i+2),e2t(1,1)) call transpose2(Eug(1,1,i+3),e3t(1,1)) @@ -5553,7 +5559,8 @@ c lprn=.true. etors=0.0D0 do i=iphi_start,iphi_end if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21) cycle + & .or. itype(i).eq.21 + & .or. itype(i-3).eq.ntyp1) cycle etors_ii=0.0D0 itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) @@ -5646,10 +5653,11 @@ C Set lprn=.true. for debugging lprn=.false. c lprn=.true. etors_d=0.0D0 -c write(iout,*) "a tu??" +C write(iout,*) "a tu??" do i=iphid_start,iphid_end if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle + & .or. itype(i).eq.21 .or. itype(i+1).eq.21 + & .or. itype(i-3).eq.ntyp1) cycle itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) itori2=itortyp(itype(i)) @@ -5725,6 +5733,7 @@ c lprn=.true. c write (iout,*) "EBACK_SC_COR",itau_start,itau_end esccor=0.0D0 do i=itau_start,itau_end + if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle esccor_ii=0.0D0 isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) @@ -5757,7 +5766,7 @@ c 3 = SC...Ca...Ca...SCi esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo -c write (iout,*) "EBACK_SC_COR",i,esccor,intertyp +c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')