X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_p_new-sep_barrier.F;fp=source%2Funres%2Fsrc-HCD-5D%2Fenergy_p_new-sep_barrier.F;h=f92aebb9ad0031a150c3f194a461640a8eb032fb;hb=58980cd5a21077fd523753ffccc036765ef70d82;hp=c4e54bc70e9c437ad35acbe4742540eb9e755222;hpb=d02292725c202ff9c2749beac934bf1630f9017e;p=unres.git diff --git a/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F b/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F index c4e54bc..f92aebb 100644 --- a/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F +++ b/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F @@ -94,9 +94,9 @@ c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon gg_lipi=0.0d0 gg_lipj=0.0d0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_long,g_listscsc_end_long + i=newcontlisti_long(ikont) + j=newcontlistj_long(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -219,9 +219,9 @@ c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon gg_lipi=0.0d0 gg_lipj=0.0d0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_short,g_listscsc_end_short + i=newcontlisti_short(ikont) + j=newcontlistj_short(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -340,9 +340,9 @@ c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon gg_lipi=0.0d0 gg_lipj=0.0d0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_long,g_listscsc_end_long + i=newcontlisti_long(ikont) + j=newcontlistj_long(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -462,9 +462,9 @@ c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon gg_lipi=0.0d0 gg_lipj=0.0d0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_short,g_listscsc_end_short + i=newcontlisti_short(ikont) + j=newcontlistj_short(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -586,9 +586,9 @@ c else c endif ind=0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_long,g_listscsc_end_long + i=newcontlisti_long(ikont) + j=newcontlistj_long(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -734,9 +734,9 @@ c else c endif ind=0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_short,g_listscsc_end_short + i=newcontlisti_short(ikont) + j=newcontlistj_short(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -872,7 +872,7 @@ C & xj_temp,yj_temp,zj_temp,dist_temp,sig,rij_shift,faclip double precision dist,sscale,sscagrad,sscagradlip,sscalelip double precision subchap,sss1,sssgrad1 - double precision boxshift + double precision boxshift,rij1 evdw=0.0D0 ccccc energy_dec=.false. c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon @@ -882,9 +882,12 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.eq.0) lprn=.false. ind=0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + if (energy_dec) + & write(2,*) "g_listscsc_start_long,g_listscsc_end_long", + & g_listscsc_start_long,g_listscsc_end_long + do ikont=g_listscsc_start_long,g_listscsc_end_long + i=newcontlisti_long(ikont) + j=newcontlistj_long(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -940,9 +943,13 @@ c write (iout,*) "i",i," j", j," itype",itype(i),itype(j) dzj=dc_norm(3,nres+j) rrij=1.0D0/(xj*xj+yj*yj+zj*zj) rij=dsqrt(rrij) - sss1=sscale(1.0d0/rij,r_cut_int) + rij1=1.0d0/rij +c sss1=sscale(1.0d0/rij,r_cut_int) + sss1=sscale(rij1,r_cut_int) if (sss1.eq.0.0d0) cycle - sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)),r_cut_respa) + rij1=rij1/sigmaii(itypi,itypj) + sss=sscale(rij1,r_cut_respa) +c sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)),r_cut_respa) if (sss.lt.1.0d0) then C Calculate angle-dependent terms of energy and contributions to their C derivatives. @@ -1026,6 +1033,7 @@ C This subroutine calculates the interaction energy of nonbonded side chains C assuming the Gay-Berne potential of interaction. C implicit none + include 'mpif.h' include 'DIMENSIONS' include 'COMMON.GEO' include 'COMMON.VAR' @@ -1038,6 +1046,7 @@ C include 'COMMON.CALC' include 'COMMON.CONTROL' include "COMMON.SPLITELE" + include 'COMMON.TIME1' logical lprn double precision evdw integer itypi,itypj,itypi1,iint,ind,ikont @@ -1046,6 +1055,8 @@ C & sslipj,ssgradlipj,ssgradlipi,sig,rij_shift,faclip double precision dist,sscale,sscagrad,sscagradlip,sscalelip double precision boxshift + double precision time01 +c time01=MPI_Wtime() evdw=0.0D0 ccccc energy_dec=.false. c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon @@ -1055,9 +1066,12 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.eq.0) lprn=.false. ind=0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + if (energy_dec) + & write(2,*) "g_listscsc_start_short,g_listscsc_end_short", + & g_listscsc_start_short,g_listscsc_end_short + do ikont=g_listscsc_start_short,g_listscsc_end_short + i=newcontlisti_short(ikont) + j=newcontlistj_short(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -1119,8 +1133,8 @@ c & (2.0d0-sslipi-sslipj)/2.0d0 rrij=1.0D0/(xj*xj+yj*yj+zj*zj) rij=dsqrt(rrij) sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)),r_cut_respa) - sssgrad=sscagrad((1.0d0/rij)/sigmaii(itypi,itypj),r_cut_respa) if (sss.gt.0.0d0) then + sssgrad=sscagrad((1.0d0/rij)/sigmaii(itypi,itypj),r_cut_respa) C Calculate angle-dependent terms of energy and contributions to their C derivatives. @@ -1189,6 +1203,7 @@ C Calculate angular part of the gradient. c enddo ! j c enddo ! iint enddo ! i +c time_evdw_short=time_evdw_short+MPI_Wtime()-time01 c write (iout,*) "Number of loop steps in EGB:",ind cccc energy_dec=.false. return @@ -1230,9 +1245,9 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.eq.0) lprn=.true. ind=0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_long,g_listscsc_end_long + i=newcontlisti_long(ikont) + j=newcontlistj_long(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -1392,9 +1407,9 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.eq.0) lprn=.true. ind=0 c do i=iatsc_s,iatsc_e - do ikont=g_listscsc_start,g_listscsc_end - i=newcontlisti(ikont) - j=newcontlistj(ikont) + do ikont=g_listscsc_start_short,g_listscsc_end_short + i=newcontlisti_short(ikont) + j=newcontlistj_short(ikont) itypi=iabs(itype(i)) if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) @@ -1742,6 +1757,9 @@ c c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3 c c do i=iatel_s,iatel_e + if (energy_dec) + & write(iout,*) "g_listpp_start,g_listpp_end", + & g_listpp_start,g_listpp_end do ikont=g_listpp_start,g_listpp_end i=newcontlistppi(ikont) j=newcontlistppj(ikont) @@ -2812,9 +2830,12 @@ c write (iout,*) "iatel_s_vdw",iatel_s_vdw, c & " iatel_e_vdw",iatel_e_vdw c call flush(iout) c do i=iatel_s_vdw,iatel_e_vdw - do ikont=g_listpp_vdw_start,g_listpp_vdw_end - i=newcontlistpp_vdwi(ikont) - j=newcontlistpp_vdwj(ikont) + if (energy_dec) + & write(iout,*) "g_listpp_vdw_start_short,g_listpp_vdw_end_short", + & g_listpp_vdw_start_short,g_listpp_vdw_end_short + do ikont=g_listpp_vdw_start_short,g_listpp_vdw_end_short + i=newcontlistpp_vdwi_short(ikont) + j=newcontlistpp_vdwj_short(ikont) if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1) cycle dxi=dc(1,i) dyi=dc(2,i) @@ -2939,9 +2960,12 @@ c if (lprint_short) c & write (iout,*) 'ESCP_LONG iatscp_s=',iatscp_s, c & ' iatscp_e=',iatscp_e c do i=iatscp_s,iatscp_e - do ikont=g_listscp_start,g_listscp_end - i=newcontlistscpi(ikont) - j=newcontlistscpj(ikont) + if (energy_dec) + & write(iout,*)"g_listscp_start_long,g_listscp_end_long", + & g_listscp_start_long,g_listscp_end_long + do ikont=g_listscp_start_long,g_listscp_end_long + i=newcontlistscpi_long(ikont) + j=newcontlistscpj_long(ikont) if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle iteli=itel(i) xi=0.5D0*(c(1,i)+c(1,i+1)) @@ -3065,14 +3089,20 @@ C double precision ggg(3) double precision sscale,sscagrad double precision boxshift + integer ikont evdw2=0.0D0 evdw2_14=0.0d0 cd print '(a)','Enter ESCP' c if (lprint_short) c & write (iout,*) 'ESCP_SHORT iatscp_s=',iatscp_s, c & ' iatscp_e=',iatscp_e - if (energy_dec) write (iout,*) "escp_short:",r_cut_int,rlamb - do i=iatscp_s,iatscp_e +c if (energy_dec) write (iout,*) "escp_short:",r_cut_int,rlamb + if (energy_dec) + & write(iout,*) "g_listscp_start_short,g_listscp_end_short", + & g_listscp_start_short,g_listscp_end_short + do ikont=g_listscp_start_short,g_listscp_end_short + i=newcontlistscpi_short(ikont) + j=newcontlistscpj_short(ikont) if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle iteli=itel(i) xi=0.5D0*(c(1,i)+c(1,i+1)) @@ -3083,9 +3113,9 @@ c & ' iatscp_e=',iatscp_e c if (lprint_short) c & write (iout,*) "i",i," itype",itype(i),itype(i+1), c & " nscp_gr",nscp_gr(i) - do iint=1,nscp_gr(i) - - do j=iscpstart(i,iint),iscpend(i,iint) +c do iint=1,nscp_gr(i) +c +c do j=iscpstart(i,iint),iscpend(i,iint) itypj=iabs(itype(j)) c if (lprint_short) c & write (iout,*) "j",j," itypj",itypj @@ -3149,9 +3179,9 @@ c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k) gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k) enddo endif - enddo +c enddo - enddo ! iint +c enddo ! iint enddo ! i do i=1,nct do j=1,3