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=03bc76540a203e8aac0a8248cfa33e6800586820;hb=f7c3c8c85f9f16c7005cbf0fa71246247a9317c5;hp=f557ebccc9e2f2bc50b187bfec041003932498fd;hpb=14b55af23c7da34bfdc10f315551c8e01a3a906a;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 f557ebc..03bc765 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -10,6 +10,8 @@ cMS$ATTRIBUTES C :: proc_proc #ifdef MPI include "mpif.h" double precision weights_(n_ene) + integer IERR + integer status(MPI_STATUS_SIZE) #endif include 'COMMON.SETUP' include 'COMMON.IOUNITS' @@ -25,6 +27,7 @@ cMS$ATTRIBUTES C :: proc_proc include 'COMMON.CONTROL' include 'COMMON.TIME1' include 'COMMON.SPLITELE' + include 'COMMON.SHIELD' #ifdef MPI c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank, c & " nfgtasks",nfgtasks @@ -149,6 +152,63 @@ C write (iout,*) "shield_mode",shield_mode call set_shield_fac else if (shield_mode.eq.2) then call set_shield_fac2 + if (nfgtasks.gt.1) then +C#define DEBUG +#ifdef DEBUG + write(iout,*) "befor reduce fac_shield reduce" + do i=1,nres + write(2,*) "fac",itype(i),fac_shield(i),grad_shield(1,i) + write(2,*) "list", shield_list(1,i),ishield_list(i), + & grad_shield_side(1,1,i),grad_shield_loc(1,1,i) + enddo +#endif + call MPI_Allgatherv(fac_shield(ivec_start),ivec_count(fg_rank1), + & MPI_DOUBLE_PRECISION,fac_shield(1),ivec_count(0),ivec_displ(0), + & MPI_DOUBLE_PRECISION,FG_COMM,IERR) + call MPI_Allgatherv(shield_list(1,ivec_start), + & ivec_count(fg_rank1), + & MPI_I50,shield_list(1,1),ivec_count(0), + & ivec_displ(0), + & MPI_I50,FG_COMM,IERR) + call MPI_Allgatherv(ishield_list(ivec_start), + & ivec_count(fg_rank1), + & MPI_INTEGER,ishield_list(1),ivec_count(0), + & ivec_displ(0), + & MPI_INTEGER,FG_COMM,IERR) + call MPI_Allgatherv(grad_shield(1,ivec_start), + & ivec_count(fg_rank1), + & MPI_UYZ,grad_shield(1,1),ivec_count(0), + & ivec_displ(0), + & MPI_UYZ,FG_COMM,IERR) + call MPI_Allgatherv(grad_shield_side(1,1,ivec_start), + & ivec_count(fg_rank1), + & MPI_SHI,grad_shield_side(1,1,1),ivec_count(0), + & ivec_displ(0), + & MPI_SHI,FG_COMM,IERR) + call MPI_Allgatherv(grad_shield_loc(1,1,ivec_start), + & ivec_count(fg_rank1), + & MPI_SHI,grad_shield_loc(1,1,1),ivec_count(0), + & ivec_displ(0), + & MPI_SHI,FG_COMM,IERR) +#ifdef DEBUG + write(iout,*) "after reduce fac_shield reduce" + do i=1,nres + write(2,*) "fac",itype(i),fac_shield(i),grad_shield(1,i) + write(2,*) "list", shield_list(1,i),ishield_list(i), + & grad_shield_side(1,1,i),grad_shield_loc(1,1,i) + enddo +#endif +C#undef DEBUG + endif +#ifdef DEBUG + do i=1,nres + write(iout,*) fac_shield(i),ishield_list(i),i,grad_shield(1,i) + do j=1,ishield_list(i) + write(iout,*) "grad", grad_shield_side(1,j,i), + & grad_shield_loc(1,j,i) + enddo + enddo +#endif endif c print *,"Processor",myrank," left VEC_AND_DERIV" if (ipot.lt.6) then @@ -300,6 +360,8 @@ C based on partition function C print *,"przed lipidami" if (wliptran.gt.0) then call Eliptransfer(eliptran) + else + eliptran=0.0d0 endif C print *,"za lipidami" if (AFMlog.gt.0) then @@ -4696,11 +4758,13 @@ C else C fac_shield(i)=0.4 C fac_shield(j)=0.6 endif +C if (j.eq.78) +C & write(iout,*) i,j,fac_shield(i),fac_shield(j) eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) eello_t3=0.5d0*(pizda(1,1)+pizda(2,2)) & *fac_shield(i)*fac_shield(j) -C#ifdef NEWCORR +#ifdef NEWCORR C Derivatives in theta gloc(nphi+i,icg)=gloc(nphi+i,icg) & +0.5d0*(gpizda1(1,1)+gpizda1(2,2))*wturn3 @@ -4708,7 +4772,7 @@ C Derivatives in theta gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg) & +0.5d0*(gpizda2(1,1)+gpizda2(2,2))*wturn3 & *fac_shield(i)*fac_shield(j) -C#endif +#endif C if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') C Derivatives in shield mode @@ -11527,19 +11591,29 @@ C first for shielding is setting of function of side-chains include 'COMMON.IOUNITS' include 'COMMON.SHIELD' include 'COMMON.INTERACT' + include 'COMMON.LOCAL' + C this is the squar root 77 devided by 81 the epislion in lipid (in protein) double precision div77_81/0.974996043d0/, &div4_81/0.2222222222d0/,sh_frac_dist_grad(3) - + C the vector between center of side_chain and peptide group double precision pep_side(3),long,side_calf(3), &pept_group(3),costhet_grad(3),cosphi_grad_long(3), &cosphi_grad_loc(3),pep_side_norm(3),side_calf_norm(3) +C write(2,*) "ivec",ivec_start,ivec_end + do i=1,nres + fac_shield(i)=0.0d0 + do j=1,3 + grad_shield(j,i)=0.0d0 + enddo + enddo C the line belowe needs to be changed for FGPROC>1 - do i=iatscp_s,iatscp_e + do i=ivec_start,ivec_end C do i=1,nres-1 - if ((itype(i).eq.ntyp1).and.itype(i+1).eq.ntyp1) cycle +C if ((itype(i).eq.ntyp1).and.itype(i+1).eq.ntyp1) cycle ishield_list(i)=0 + if ((itype(i).eq.ntyp1).and.itype(i+1).eq.ntyp1) cycle Cif there two consequtive dummy atoms there is no peptide group between them C the line below has to be changed for FGPROC>1 VolumeTotal=0.0 @@ -11572,6 +11646,7 @@ C now sscale fraction C print *,buff_shield,"buff" C now sscale if (sh_frac_dist.le.0.0) cycle +C print *,ishield_list(i),i C If we reach here it means that this side chain reaches the shielding sphere C Lets add him to the list for gradient ishield_list(i)=ishield_list(i)+1 @@ -11686,7 +11761,7 @@ C grad_shield_side is Cbeta sidechain gradient VolumeTotal=VolumeTotal+VofOverlap*scale_fac_dist enddo fac_shield(i)=VolumeTotal*wshield+(1.0d0-wshield) -C write(2,*) "TOTAL VOLUME",i,VolumeTotal,fac_shield(i) +C write(2,*) "TOTAL VOLUME",i,itype(i),fac_shield(i) enddo return end @@ -11861,6 +11936,7 @@ C first sugare-phosphate group for NARES this would be peptide group C for UNRES do i=1,nres C lets ommit dummy atoms for now + if ((itype(i).eq.ntyp1).or.(itype(i+1).eq.ntyp1)) cycle C now calculate distance from center of tube and direction vectors vectube(1)=mod((c(1,i)+c(1,i+1))/2.0d0,boxxsize)