print '(a,$)','Inside initialize'
c call memmon_print_usage()
do i=1,maxres2
- do j=1,3
- c(j,i)=0.0D0
- dc(j,i)=0.0D0
+ do j=1,3
+ c(j,i)=0.0D0
+ dc(j,i)=0.0D0
enddo
enddo
do i=1,maxres
- do j=1,3
- xloc(j,i)=0.0D0
+ do j=1,3
+ xloc(j,i)=0.0D0
enddo
enddo
do i=1,ntyp
- do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
- augm(i,j)=0.0D0
- sigma(i,j)=0.0D0
- r0(i,j)=0.0D0
- chi(i,j)=0.0D0
+ do j=1,ntyp
+ aa(i,j)=0.0D0
+ bb(i,j)=0.0D0
+ augm(i,j)=0.0D0
+ sigma(i,j)=0.0D0
+ r0(i,j)=0.0D0
+ chi(i,j)=0.0D0
enddo
- do j=1,2
- bad(i,j)=0.0D0
+ do j=1,2
+ bad(i,j)=0.0D0
enddo
- chip(i)=0.0D0
- alp(i)=0.0D0
- sigma0(i)=0.0D0
- sigii(i)=0.0D0
- rr0(i)=0.0D0
- a0thet(i)=0.0D0
- do j=1,2
+ chip(i)=0.0D0
+ alp(i)=0.0D0
+ sigma0(i)=0.0D0
+ sigii(i)=0.0D0
+ 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
enddo
enddo
enddo
- do j=0,3
- polthet(j,i)=0.0D0
+ do j=0,3
+ polthet(j,i)=0.0D0
enddo
- do j=1,3
- gthet(j,i)=0.0D0
+ do j=1,3
+ gthet(j,i)=0.0D0
enddo
- theta0(i)=0.0D0
- sig0(i)=0.0D0
- sigc0(i)=0.0D0
- do j=1,maxlob
- bsc(j,i)=0.0D0
- do k=1,3
- censc(k,j,i)=0.0D0
+ theta0(i)=0.0D0
+ sig0(i)=0.0D0
+ sigc0(i)=0.0D0
+ do j=1,maxlob
+ bsc(j,i)=0.0D0
+ do k=1,3
+ censc(k,j,i)=0.0D0
enddo
do k=1,3
- do l=1,3
- gaussc(l,k,j,i)=0.0D0
+ do l=1,3
+ gaussc(l,k,j,i)=0.0D0
enddo
enddo
- nlob(i)=0
+ nlob(i)=0
enddo
enddo
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
- itortyp(i)=0
- do iblock=1,2
- do j=-maxtor,maxtor
- do k=1,maxterm
- v1(k,j,i)=0.0D0
- v2(k,j,i)=0.0D0
+ itortyp(i)=0
+ do iblock=1,2
+ do j=-maxtor,maxtor
+ do k=1,maxterm
+ v1(k,j,i,iblock)=0.0D0
+ v2(k,j,i,iblock)=0.0D0
enddo
enddo
enddo
+ enddo
do iblock=1,2
do i=-maxtor,maxtor
do j=-maxtor,maxtor
enddo !i
enddo !i
do i=1,maxres
- itype(i)=0
- itel(i)=0
+ itype(i)=0
+ itel(i)=0
enddo
C Initialize the bridge arrays
ns=0
nss=0
nhpb=0
do i=1,maxss
- iss(i)=0
+ iss(i)=0
enddo
do i=1,maxdim
- dhpb(i)=0.0D0
+ dhpb(i)=0.0D0
enddo
do i=1,maxres
- ihpb(i)=0
- jhpb(i)=0
+ ihpb(i)=0
+ jhpb(i)=0
enddo
C
C Initialize timing.
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'/
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),
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.
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)
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
projects / unres.git / blobdiff