use energy_data
use control_data
use minim_data
- use csa_data
use geometry, only:int_bounds
+#ifndef CLUSTER
+ use csa_data
#ifdef WHAM_RUN
use wham_data
#endif
+#endif
implicit none
!-----------------------------------------------------------------------------
+! commom.control
+! common /cntrl/
+! integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
+! icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
+! logical :: minim,refstr,pdbref,outpdb,outmol2,overlapsc,&
+! energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
+! vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
+! gnorm_check,gradout,split_ene
+!... minim = .true. means DO minimization.
+!... energy_dec = .true. means print energy decomposition matrix
+!-----------------------------------------------------------------------------
! common.time1
! FOUND_NAN - set by calcf to stop sumsl via stopx
! COMMON/TIME1/
logical :: FOUND_NAN
! common /timing/
real(kind=8) :: t_init
+! time_bcast,time_reduce,time_gather,&
+! time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
+ !t_eelecij,
+! time_allreduce,&
+! time_lagrangian,time_cartgrad,&
+! time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
+! time_mat,time_fricmatmult,&
+! time_scatter_fmat,time_scatter_ginv,&
+! time_scatter_fmatmult,time_scatter_ginvmult,&
+! t_eshort,t_elong,t_etotal
!-----------------------------------------------------------------------------
! initialize_p.F
!-----------------------------------------------------------------------------
!el real(kind=8) :: cPoise=2.9361d0, Rb=0.001986d0
!-----------------------------------------------------------------------------
! common /przechowalnia/ subroutines: init_int_table,add_int,add_int_from
- integer,dimension(:),allocatable :: iturn3_start_all,iturn3_end_all,&
- iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
+ integer,dimension(:),allocatable :: iturn3_start_all,&
+ iturn3_end_all,iturn4_start_all,iturn4_end_all,iatel_s_all,&
+ iatel_e_all !(0:max_fg_procs)
integer,dimension(:,:),allocatable :: ielstart_all,&
ielend_all !(maxres,0:max_fg_procs-1)
!local variables el
integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
-#ifndef WHAM_RUN
+#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
mask_r=.false.
#ifndef ISNAN
! NaNQ initialization
rr=dacos(100.0d0)
#ifdef WINPGI
idumm=proc_proc(rr,i)
-#else
+#elif defined(WHAM_RUN)
call proc_proc(rr,i)
#endif
#endif
deg2rad=pi/180.0D0
rad2deg=1.0D0/deg2rad
angmin=10.0D0*deg2rad
+!el#ifdef CLUSTER
+!el Rgas = 1.987D-3
+!el#endif
!
! Define I/O units.
!
iout= 2
ipdbin= 3
ipdb= 7
+#ifdef CLUSTER
+ imol2= 18
+ jplot= 19
+!el jstatin=10
+ imol2= 4
+ jrms=30
+#else
icart = 30
imol2= 4
+ ithep_pdb=51
+ irotam_pdb=52
+ irest1=55
+ irest2=56
+ iifrag=57
+ ientin=18
+ ientout=19
+!rc for write_rmsbank1
+ izs1=21
+!dr include secondary structure prediction bias
+ isecpred=27
+#endif
igeom= 8
intin= 9
ithep= 11
- ithep_pdb=51
irotam=12
- irotam_pdb=52
itorp= 13
itordp= 23
ielep= 14
isidep=15
-#ifdef WHAM_RUN
+#if defined(WHAM_RUN) || defined(CLUSTER)
isidep1=22 !wham
+#else
+!
+! CSA I/O units (separated from others especially for Jooyoung)
+!
+ icsa_rbank=30
+ icsa_seed=31
+ icsa_history=32
+ icsa_bank=33
+ icsa_bank1=34
+ icsa_alpha=35
+ icsa_alpha1=36
+ icsa_bankt=37
+ icsa_int=39
+ icsa_bank_reminimized=38
+ icsa_native_int=41
+ icsa_in=40
+!rc for ifc error 118
+ icsa_pdb=42
#endif
iscpp=25
icbase=16
ifourier=20
istat= 17
- irest1=55
- irest2=56
- iifrag=57
- ientin=18
- ientout=19
ibond = 28
isccor = 29
-!rc for write_rmsbank1
- izs1=21
-!dr include secondary structure prediction bias
- isecpred=27
#ifdef WHAM_RUN
!
! WHAM files
ihist=30
iweight=31
izsc=32
+#endif
+#if defined(WHAM_RUN) || defined(CLUSTER)
!
! setting the mpi variables for WHAM
!
nfgtasks1=1
#endif
!
-! CSA I/O units (separated from others especially for Jooyoung)
-!
- icsa_rbank=30
- icsa_seed=31
- icsa_history=32
- icsa_bank=33
- icsa_bank1=34
- icsa_alpha=35
- icsa_alpha1=36
- icsa_bankt=37
- icsa_int=39
- icsa_bank_reminimized=38
- icsa_native_int=41
- icsa_in=40
-!rc for ifc error 118
- icsa_pdb=42
-!
! Set default weights of the energy terms.
!
wsc=1.0D0 ! in wham: wlong=1.0D0
nfl=0
icg=1
-!el if (run_wham) then !el
#ifdef WHAM_RUN
- ndih_constr=0
-
-! allocate(ww0(max_eneW))
-! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
-! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
-! 1.0d0,0.0d0,0.0/), shape(ww0))
-!
-! allocate(iww(max_eneW))
+ allocate(iww(max_eneW))
do i=1,14
do j=1,14
if (print_order(i).eq.j) then
enddo
1121 continue
enddo
+#endif
+
+#if defined(WHAM_RUN) || defined(CLUSTER)
+ ndih_constr=0
+
+! allocate(ww0(max_eneW))
+! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
+! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
+! 1.0d0,0.0d0,0.0/), shape(ww0))
+!
calc_grad=.false.
! Set timers and counters for the respective routines
t_func = 0.0d0
subroutine init_int_table
use geometry, only:int_bounds1
+!el use MPI_data
!el implicit none
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
!... Determine the numbers of start and end SC-SC interaction
!... to deal with by current processor.
+!write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
do i=0,nfgtasks-1
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
lprint=energy_dec
+! lprint=.true.
if (lprint) &
- write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
+ write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
-write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
+!write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
if (lprint) &
write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
' absolute rank',MyRank,&
iint_end=nres-1
#endif
!el common /przechowalnia/
- deallocate(iturn3_start_all)
- deallocate(iturn3_end_all)
- deallocate(iturn4_start_all)
- deallocate(iturn4_end_all)
- deallocate(iatel_s_all)
- deallocate(iatel_e_all)
- deallocate(ielstart_all)
- deallocate(ielend_all)
+! deallocate(iturn3_start_all)
+! deallocate(iturn3_end_all)
+! deallocate(iturn4_start_all)
+! deallocate(iturn4_end_all)
+! deallocate(iatel_s_all)
+! deallocate(iatel_e_all)
+! deallocate(ielstart_all)
+! deallocate(ielend_all)
- deallocate(ntask_cont_from_all)
- deallocate(ntask_cont_to_all)
- deallocate(itask_cont_from_all)
- deallocate(itask_cont_to_all)
+! deallocate(ntask_cont_from_all)
+! deallocate(ntask_cont_to_all)
+! deallocate(itask_cont_from_all)
+! deallocate(itask_cont_to_all)
!el----------
return
end subroutine init_int_table
!-----------------------------------------------------------------------------
subroutine add_task(iproc,ntask_cont,itask_cont)
+!el use MPI_data
!el implicit none
! include "DIMENSIONS"
integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
end subroutine int_partition
#endif
!-----------------------------------------------------------------------------
+#ifndef CLUSTER
subroutine hpb_partition
! implicit real*8 (a-h,o-z)
#endif
return
end subroutine hpb_partition
+#endif
!-----------------------------------------------------------------------------
-! misc.f in module io_common
+! misc.f in module io_base
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! parmread.F
! timlim=batime-150.0
! Calculate the initial time, if it is not zero (e.g. for the SUN).
stime=tcpu()
-#ifndef WHAM_RUN
+#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
#ifdef MPI
walltime=MPI_WTIME()
time_reduce=0.0d0
return
end subroutine set_timers
!-----------------------------------------------------------------------------
+#ifndef CLUSTER
logical function stopx(nf)
! This function returns .true. if one of the following reasons to exit SUMSL
! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
return
end function stopx
!-----------------------------------------------------------------------------
+#else
+ logical function stopx(nf)
+!
+! ..................................................................
+!
+! *****PURPOSE...
+! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
+! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
+! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
+! DYNAMIC STOPX.
+!
+! *****ALGORITHM NOTES...
+! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
+! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
+! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
+! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
+!
+! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
+! $$$ WHEN THE TIME LIMIT HAS BEEN
+! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
+! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
+! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
+! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
+!
+! ..................................................................
+!
+! include 'DIMENSIONS'
+ integer :: nf
+! logical ovrtim
+! include 'COMMON.IOUNITS'
+! include 'COMMON.TIME1'
+#ifdef MPL
+! include 'COMMON.INFO'
+ integer :: Kwita
+
+!d print *,'Processor',MyID,' NF=',nf
+#endif
+ if (ovrtim()) then
+! Finish if time is up.
+ stopx = .true.
+#ifdef MPL
+ else if (mod(nf,100).eq.0) then
+! Other processors might have finished. Check this every 100th function
+! evaluation.
+!d print *,'Processor ',MyID,' is checking STOP: nf=',nf
+ call recv_stop_sig(Kwita)
+ if (Kwita.eq.-1) then
+ write (iout,'(a,i4,a,i5)') 'Processor',&
+ MyID,' has received STOP signal in STOPX; NF=',nf
+ write (*,'(a,i4,a,i5)') 'Processor',&
+ MyID,' has received STOP signal in STOPX; NF=',nf
+ stopx=.true.
+ else
+ stopx=.false.
+ endif
+#endif
+ else
+ stopx = .false.
+ endif
+ return
+ end function stopx
+#endif
+!-----------------------------------------------------------------------------
logical function ovrtim()
! include 'DIMENSIONS'
return
end function tcpu
!-----------------------------------------------------------------------------
+#ifndef CLUSTER
subroutine dajczas(rntime,hrtime,mintime,sectime)
! include 'COMMON.IOUNITS'
!-----------------------------------------------------------------------------
subroutine print_detailed_timing
+!el use MPI_data
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
#ifdef MPI
endif
return
end subroutine print_detailed_timing
+#endif
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
end module control
projects / unres4.git / blobdiff