text_mode_calc(13) = 'Not used 13'
text_mode_calc(14) = 'Replica exchange molecular dynamics (REMD)'
! external ilen
-!el run_wham=.false.
! call memmon_print_usage()
call init_task
else
#endif
if (modecalc.eq.0) then
-!write(iout,*)"!!!!!!!!!!!!!!!!! in unres"
-
call exec_eeval_or_minim
-!write(iout,*)"!!!!!!!!!!!!!!!!! in unres"
-
else if (modecalc.eq.1) then
call exec_regularize
else if (modecalc.eq.2) then
call exec_mult_eeval_or_minim
else if (modecalc.eq.5) then
call exec_checkgrad
-!write(iout,*) "check grad dwa razy"
-!el call exec_checkgrad
else if (ModeCalc.eq.7) then
call exec_map
else if (ModeCalc.eq.8) then
write (iout,'(a)') 'This calculation type is not supported',&
ModeCalc
endif
-!elwrite(iout,*)"!!!!!!!!!!!!!!!!!"
#ifdef MPI
endif
use geometry, only:chainbuild
use MDyn
use io_units !include 'COMMON.IOUNITS'
+! use io_common
implicit none
! include 'DIMENSIONS'
#ifdef MPI
include "mpif.h"
#endif
+ print *,'Start MD'
call alloc_MD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
call MD
return
end subroutine exec_MD
call alloc_MD_arrays
call alloc_MREMD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling REMD"
if (remd_mlist) then
use control_data !include 'COMMON.CONTROL''COMMON.TIME1''COMMON.NAMES''COMMON.HEADER'
use io_units !include 'COMMON.IOUNITS'
use names
-! use io_common
! use energy !include 'COMMON.INTERACT''COMMON.CONTACTS''COMMON.VAR''COMMON.FFIELD' 'COMMON.SBRIDGE'
use geometry_data !include 'COMMON.GEO''COMMON.CHAIN'
! use REMD !include 'COMMON.REMD'
! use MD !include 'COMMON.MD'
+
+ use energy_data
+
use io_base
use geometry, only:chainbuild
use energy
integer,dimension(4,nres/3) :: iharp !(4,nres/3)(4,maxres/3)
logical :: fail
real(kind=8) :: rms,frac,frac_nn,co
+
+ integer :: j,k
call alloc_compare_arrays
- if (indpdb.eq.0) call chainbuild
+ if (indpdb.eq.0) then
+ call chainbuild
+ write(iout,*) 'Warning: Calling chainbuild'
+ endif
#ifdef MPI
time00=MPI_Wtime()
#endif
call chainbuild_cart
-
+! write(iout,*)"in exec_eeval or minimim",split_ene
+! do j=1,2*nres+2
+! write(iout,*)"cccccc",j,(c(i,j),i=1,3)
+! write(iout,*)"dcccccc",j,(dc(i,j),i=1,3)
+! enddo
if (split_ene) then
+! write(iout,*)"in exec_eeval or minimim"
print *,"Processor",myrank," after chainbuild"
icall=1
#ifdef MPI
time1=MPI_WTIME()
#endif
+! call check_ecartint !el
call minim_dc(etot,iretcode,nfun)
+! call check_ecartint !el
else
if (indpdb.ne.0) then
call bond_regular
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
call geom_to_var(nvar,varia)
#ifdef MPI
time1=MPI_WTIME()
#endif
+! call check_eint
+! call exec_checkgrad !el
call minimize(etot,varia,iretcode,nfun)
+! call check_eint
+! call exec_checkgrad !el
endif
print *,'SUMSL return code is',iretcode,' eval ',nfun
#ifdef MPI
else
print *,'refstr=',refstr
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ print *,"after rms_nac_ncc"
call briefout(0,etot)
endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
+ write(iout,*) "after exec_eeval_or_minim"
return
end subroutine exec_eeval_or_minim
!-----------------------------------------------------------------------------
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
! print *,'result received from worker ',man,' sending now'
call var_to_geom(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energy_)
iconf=ind(2)
read (intin,'(i5)',end=1101,err=1101) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
n=n+1
CG_COMM,muster,ierr)
call var_to_geom(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energy_)
iconf=ind(2)
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
! if (itype(i).ne.10)
! & vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
! enddo
- if (indpdb.eq.0) call chainbuild
+ if (indpdb.eq.0) then
+ write(iout,*) 'Warning: Calling chainbuild'
+ call chainbuild
+ endif
! do i=0,nres
! do j=1,3
! dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
end subroutine exec_checkgrad
!-----------------------------------------------------------------------------
subroutine exec_map
+! use map_data
use map_
use io_config, only:map_read
implicit none
logical :: debug
call alloc_compare_arrays
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energy_)
call enerprint(energy_)
real(kind=8) :: time00
integer :: iorder,i,j,nres2,ierr,ierror
nres2=2*nres
+#ifndef FIVEDIAG
if(.not.allocated(Gcopy)) allocate(Gcopy(nres2,nres2))
! common.MD
if(.not.allocated(Ginv)) allocate(Ginv(nres2,nres2)) !(maxres2,maxres2)
+#endif
! common /mdpmpi/
if(.not.allocated(ng_start)) allocate(ng_start(0:nfgtasks-1))
if(.not.allocated(ng_counts)) allocate(ng_counts(0:nfgtasks-1))
if(.not.allocated(nginv_counts)) allocate(nginv_counts(0:nfgtasks-1)) !(0:MaxProcs-1)
if(.not.allocated(nginv_start)) allocate(nginv_start(0:nfgtasks)) !(0:MaxProcs)
-
+#ifndef FIVEDIAG
if(.not.allocated(fricmat)) allocate(fricmat(nres2,nres2)) !maxres2=2*maxres
-
+#endif
! Workers wait for variables and NF, and NFL from the boss
iorder=0
do while (iorder.ge.0)
else if (iorder.eq.8) then
call intcartderiv
else if (iorder.eq.9) then
-write(iout,*) "przed fricmat_mult"
call fricmat_mult(z,d_a_tmp)
-write(iout,*) "po fricmat_mult"
else if (iorder.eq.10) then
-write(iout,*) "przed setup_fricmat"
call setup_fricmat
-write(iout,*) "o setup_fricmat"
endif
enddo
write (*,*) 'Processor',fg_rank,' CG group',kolor,&
projects / unres4.git / blobdiff