From: Dawid Jagiela Date: Fri, 23 Nov 2012 19:55:39 +0000 (+0100) Subject: gfortran fixes in local_move.f, energy_p_new.F & initialize_p.F X-Git-Tag: v.3.2~46 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=ed61b513686e36bded0e03e1e6e66d7d21d4981f gfortran fixes in local_move.f, energy_p_new.F & initialize_p.F --- diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index c02d085..8ad24c3 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -6373,7 +6373,7 @@ c---------------------------------------------------------------------------- include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F index 38090fe..fd30820 100644 --- a/source/cluster/wham/src/energy_p_new.F +++ b/source/cluster/wham/src/energy_p_new.F @@ -218,7 +218,7 @@ cd write (iout,*) i,g_corr5_loc(i) & +wturn4*fact(3)*gel_loc_turn4(i) & +wturn3*fact(2)*gel_loc_turn3(i) & +wturn6*fact(5)*gel_loc_turn6(i) - & +wel_loc*fact(2)*gel_loc_loc(i)+ + & +wel_loc*fact(2)*gel_loc_loc(i) & +wsccor*fact(1)*gsccor_loc(i) enddo endif @@ -6371,7 +6371,7 @@ c---------------------------------------------------------------------------- include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC diff --git a/source/unres/src_CSA/COMMON.TORSION b/source/unres/src_CSA/COMMON.TORSION index 6b6605f..d4cb8e4 100644 --- a/source/unres/src_CSA/COMMON.TORSION +++ b/source/unres/src_CSA/COMMON.TORSION @@ -1,11 +1,17 @@ C Torsional constants of the rotation about virtual-bond dihedral angles double precision v1,v2,vlor1,vlor2,vlor3,v0 integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), - & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), - & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) - & ,nterm_old + common/torsion/ v0(maxtor,maxtor), + & v1(maxterm,maxtor,maxtor), + & v2(maxterm,maxtor,maxtor), + & vlor1(maxlor,maxtor,maxtor), + & vlor2(maxlor,maxtor,maxtor), + & vlor3(maxlor,maxtor,maxtor), + & itortyp(ntyp), + & ntortyp, + & nterm(maxtor,maxtor), + & nlor(maxtor,maxtor), + & nterm_old C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 diff --git a/source/unres/src_CSA_DiL/COMMON.TORSION b/source/unres/src_CSA_DiL/COMMON.TORSION index 3c9ae39..8c12a50 100644 --- a/source/unres/src_CSA_DiL/COMMON.TORSION +++ b/source/unres/src_CSA_DiL/COMMON.TORSION @@ -1,15 +1,17 @@ C Torsional constants of the rotation about virtual-bond dihedral angles double precision v1,v2,vlor1,vlor2,vlor3,v0 integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2), + common/torsion/ v0(-maxtor:maxtor,-maxtor:maxtor,2), & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), & vlor1(maxlor,maxtor,maxtor), - & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(-ntyp:ntyp),ntortyp, - & nterm(-maxtor:maxtor,-maxtor:maxtor,2), - & nlor(-maxtor:maxtor,-maxtor:maxtor,2) - & ,nterm_old + & vlor2(maxlor,maxtor,maxtor), + & vlor3(maxlor,maxtor,maxtor), + & nterm(-maxtor:maxtor,-maxtor:maxtor,2), + & nlor(-maxtor:maxtor,-maxtor:maxtor,2), + & itortyp(-ntyp:ntyp), + & ntortyp, + & nterm_old C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 diff --git a/source/unres/src_CSA_DiL/initialize_p.F b/source/unres/src_CSA_DiL/initialize_p.F index 015faac..1ca9984 100644 --- a/source/unres/src_CSA_DiL/initialize_p.F +++ b/source/unres/src_CSA_DiL/initialize_p.F @@ -323,11 +323,11 @@ 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), @@ -1142,15 +1142,16 @@ 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. @@ -1232,15 +1233,15 @@ 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) @@ -1292,7 +1293,7 @@ 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 diff --git a/source/unres/src_CSA_DiL/local_move.f b/source/unres/src_CSA_DiL/local_move.f index d02a9d1..763d3cc 100644 --- a/source/unres/src_CSA_DiL/local_move.f +++ b/source/unres/src_CSA_DiL/local_move.f @@ -129,7 +129,7 @@ c$$$ endif c$$$ endif c The actual move, on residue i - iretcode=move_res(min,max,i,c) ! Discard iretcode + iretcode=move_res(min,max,i) ! Discard iretcode i=i+1 if (i.le.j) then @@ -150,7 +150,7 @@ c$$$ endif c$$$ endif c The actual move, on residue j - iretcode=move_res(min,max,j,c) ! Discard iretcode + iretcode=move_res(min,max,j) ! Discard iretcode j=j-1 endif enddo @@ -960,7 +960,9 @@ c print *,'NO MOVES FOUND, BEST PHI IS',phi*rad2deg R(j,i)=vbl*R(j,i) enddo enddo - i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad) +c i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad) + imov=2 + i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov) print *,'RETURNED ',i print *,(R(i,3)/vbl,i=0,2) diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION index 6b6605f..2a887a6 100644 --- a/source/unres/src_MD-M/COMMON.TORSION +++ b/source/unres/src_MD-M/COMMON.TORSION @@ -1,11 +1,17 @@ C Torsional constants of the rotation about virtual-bond dihedral angles double precision v1,v2,vlor1,vlor2,vlor3,v0 integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), - & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), - & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) - & ,nterm_old + common/torsion/ v0(maxtor,maxtor), + & v1(maxterm,maxtor,maxtor), + & v2(maxterm,maxtor,maxtor), + & vlor1(maxlor,maxtor,maxtor), + & vlor2(maxlor,maxtor,maxtor), + & vlor3(maxlor,maxtor,maxtor), + & nterm(maxtor,maxtor), + & nlor(maxtor,maxtor), + & nterm_old, + & itortyp(ntyp), + & ntortyp C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 diff --git a/source/unres/src_MD-M/local_move.f b/source/unres/src_MD-M/local_move.f index 3c15bc0..763d3cc 100644 --- a/source/unres/src_MD-M/local_move.f +++ b/source/unres/src_MD-M/local_move.f @@ -960,7 +960,9 @@ c print *,'NO MOVES FOUND, BEST PHI IS',phi*rad2deg R(j,i)=vbl*R(j,i) enddo enddo - i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad) +c i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad) + imov=2 + i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov) print *,'RETURNED ',i print *,(R(i,3)/vbl,i=0,2) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index fcc52c0..bd7cbae 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -6426,7 +6426,7 @@ c---------------------------------------------------------------------------- include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index e57397b..5ddb6f9 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -6456,7 +6456,7 @@ c---------------------------------------------------------------------------- include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC