X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=565ccaf0bfef32d8fc44bb2ecb11eda6a3e675bc;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=03f4099aed15873f97aa98cd184792833bea591a;hpb=2613142be7b5226fb002eaceb389e3f26766aa65;p=unres.git diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F index 03f4099..565ccaf 100644 --- a/source/unres/src_MD/initialize_p.F +++ b/source/unres/src_MD/initialize_p.F @@ -164,12 +164,8 @@ c call memmon_print_usage() rr0(i)=0.0D0 a0thet(i)=0.0D0 do j=1,2 - do ichir1=-1,1 - do ichir2=-1,1 - athet(j,i,ichir1,ichir2)=0.0D0 - bthet(j,i,ichir1,ichir2)=0.0D0 - enddo - enddo + athet(j,i)=0.0D0 + bthet(j,i)=0.0D0 enddo do j=0,3 polthet(j,i)=0.0D0 @@ -195,37 +191,15 @@ c call memmon_print_usage() enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 - do i=-maxtor,maxtor + do i=1,maxtor itortyp(i)=0 - do iblock=1,2 - do j=-maxtor,maxtor + do j=1,maxtor do k=1,maxterm - v1(k,j,i,iblock)=0.0D0 - v2(k,j,i,iblock)=0.0D0 + v1(k,j,i)=0.0D0 + v2(k,j,i)=0.0D0 enddo enddo - enddo enddo - do iblock=1,2 - do i=-maxtor,maxtor - do j=-maxtor,maxtor - do k=-maxtor,maxtor - do l=1,maxtermd_1 - v1c(1,l,i,j,k,iblock)=0.0D0 - v1s(1,l,i,j,k,iblock)=0.0D0 - v1c(2,l,i,j,k,iblock)=0.0D0 - v1s(2,l,i,j,k,iblock)=0.0D0 - enddo !l - do l=1,maxtermd_2 - do m=1,maxtermd_2 - v2c(m,l,i,j,k,iblock)=0.0D0 - v2s(m,l,i,j,k,iblock)=0.0D0 - enddo !m - enddo !l - enddo !k - enddo !j - enddo !i - enddo !iblock do i=1,maxres itype(i)=0 itel(i)=0 @@ -280,13 +254,9 @@ c------------------------------------------------------------------------- include 'COMMON.NAMES' include 'COMMON.FFIELD' data restyp / - &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH', - &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER', &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ data onelet / - &'z','p','k','r','h','d','e','n','q','s','t','g', - &'a','y','w','v','l','i','f','m','c','x', &'C','M','F','I','L','V','W','Y','A','G','T', &'S','Q','N','E','D','H','R','K','P','X'/ data potname /'LJ','LJK','BP','GB','GBV'/ @@ -322,11 +292,11 @@ 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), @@ -375,6 +345,7 @@ 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. @@ -1146,15 +1117,16 @@ 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. @@ -1236,15 +1208,15 @@ 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) @@ -1296,7 +1268,7 @@ 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 @@ -1405,6 +1377,7 @@ c------------------------------------------------------------------------------ include 'COMMON.IOUNITS' include 'COMMON.SETUP' include 'COMMON.CONTROL' +c write(2,*)"hpb_partition: nhpb=",nhpb #ifdef MPI call int_bounds(nhpb,link_start,link_end) if (.not. out1file) @@ -1416,5 +1389,6 @@ c------------------------------------------------------------------------------ link_start=1 link_end=nhpb #endif +c write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end return end