X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=2eb148904b45ac4a09582fa65f94bc43ed3373de;hb=54453b9e3cc18886558071b1bce406b21e6566cf;hp=ec978e7ab817305b4ebe88cb2ffbef91d410a597;hpb=b6e45fa13577136968547a87c9510b49d09b578b;p=unres.git diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F index ec978e7..2eb1489 100644 --- a/source/unres/src_MD/initialize_p.F +++ b/source/unres/src_MD/initialize_p.F @@ -164,8 +164,12 @@ c call memmon_print_usage() rr0(i)=0.0D0 a0thet(i)=0.0D0 do j=1,2 - athet(j,i)=0.0D0 - bthet(j,i)=0.0D0 + do k=-1,1 + do kk=-1,1 + athet(j,i,k,kk)=0.0D0 + bthet(j,i,k,kk)=0.0D0 + enddo + enddo enddo do j=0,3 polthet(j,i)=0.0D0 @@ -191,15 +195,17 @@ c call memmon_print_usage() enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 + do iblock=1,2 do i=1,maxtor itortyp(i)=0 do j=1,maxtor do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 + v1(k,j,i,iblock)=0.0D0 + v2(k,j,i,iblock)=0.0D0 enddo enddo enddo + enddo do i=1,maxres itype(i)=0 itel(i)=0 @@ -292,11 +298,11 @@ c--------------------------------------------------------------------------- include 'COMMON.IOUNITS' include 'COMMON.DERIV' include 'COMMON.CONTACTS' - common /przechowalnia/ iturn3_start_all(0:MaxProcs), - & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs), - & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs), - & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1), - & ielend_all(maxres,0:MaxProcs-1), + common /przechowalnia/ iturn3_start_all(0:max_fg_procs), + & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs), + & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs), + &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1), + & ielend_all(maxres,0:max_fg_procs-1), & ntask_cont_from_all(0:max_fg_procs-1), & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1), & ntask_cont_to_all(0:max_fg_procs-1), @@ -312,7 +318,7 @@ C... to deal with by current processor. itask_cont_from(i)=fg_rank itask_cont_to(i)=fg_rank enddo - lprint=.false. + lprint=energy_dec if (lprint) &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss @@ -345,6 +351,7 @@ cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb', cd & (ihpb(i),jhpb(i),i=1,nss) do i=nnt,nct-1 scheck=.false. + if (dyn_ss) goto 10 do ii=1,nss if (ihpb(ii).eq.i+nres) then scheck=.true. @@ -410,6 +417,7 @@ c write (iout,*) 'jj=nct' iatsc_s=nnt iatsc_e=nct-1 #endif + if (iatsc_s.eq.0) iatsc_s=1 #ifdef MPI if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor, & ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e @@ -542,6 +550,7 @@ cd write (iout,*) 'i.gt.nct-iscp' endif enddo ! i #endif + if (iatscp_s.eq.0) iatscp_s=1 if (lprint) then write (iout,'(a)') 'SC-p interaction array:' do i=iatscp_s,iatscp_e @@ -1116,15 +1125,16 @@ c--------------------------------------------------------------------------- include "COMMON.INTERACT" include "COMMON.SETUP" include "COMMON.IOUNITS" - integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1) + integer ii,jj,itask(4), + & ntask_cont_to,itask_cont_to(0:max_fg_procs-1) logical flag integer iturn3_start_all,iturn3_end_all,iturn4_start_all, & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all - common /przechowalnia/ iturn3_start_all(0:MaxProcs), - & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs), - & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs), - & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1), - & ielend_all(maxres,0:MaxProcs-1) + common /przechowalnia/ iturn3_start_all(0:max_fg_procs), + & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs), + & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs), + &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1), + & ielend_all(maxres,0:max_fg_procs-1) integer iproc,isent,k,l c Determines whether to send interaction ii,jj to other processors; a given c interaction can be sent to at most 2 processors. @@ -1206,15 +1216,15 @@ c--------------------------------------------------------------------------- include "COMMON.SETUP" include "COMMON.IOUNITS" integer ii,jj,itask(2),ntask_cont_from, - & itask_cont_from(0:MaxProcs-1) + & itask_cont_from(0:max_fg_procs-1) logical flag integer iturn3_start_all,iturn3_end_all,iturn4_start_all, & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all - common /przechowalnia/ iturn3_start_all(0:MaxProcs), - & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs), - & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs), - & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1), - & ielend_all(maxres,0:MaxProcs-1) + common /przechowalnia/ iturn3_start_all(0:max_fg_procs), + & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs), + & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs), + &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1), + & ielend_all(maxres,0:max_fg_procs-1) integer iproc,k,l do iproc=fg_rank+1,nfgtasks-1 do k=iturn3_start_all(iproc),iturn3_end_all(iproc) @@ -1266,7 +1276,7 @@ c--------------------------------------------------------------------------- subroutine add_task(iproc,ntask_cont,itask_cont) implicit none include "DIMENSIONS" - integer iproc,ntask_cont,itask_cont(0:MaxProcs-1) + integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1) integer ii do ii=1,ntask_cont if (itask_cont(ii).eq.iproc) return