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
use geometry, only:chainbuild
use MDyn
use io_units !include 'COMMON.IOUNITS'
+! use io_common
implicit none
! include 'DIMENSIONS'
#ifdef MPI
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
#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
+!elwrite(iout,*)"in exec_eeval or minimim"
call etotal_long(energy_long)
write (iout,*) "Printing long range energy"
call enerprint(energy_long)
+!elwrite(iout,*)"in exec_eeval or minimim"
call etotal_short(energy_short)
write (iout,*) "Printing short range energy"
endif
call etotal(energy_)
+!elwrite(iout,*)"after etotal in exec_eev"
#ifdef MPI
time_ene=MPI_Wtime()-time00
#endif
etota = energy_(0)
etot = etota
call enerprint(energy_)
+!write(iout,*)"after enerprint"
call hairpin(.true.,nharp,iharp)
+!write(iout,*) "after hairpin"!,hfrag(1,1)
call secondary2(.true.)
+!write(iout,*) "after secondary2"
if (minim) then
!rc overlap test
+!elwrite(iout,*) "after secondary2 minim",minim
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
+!write(iout,*) 'Calling OVERLAP_SC'
call overlap_sc(fail)
+!write(iout,*) 'after Calling OVERLAP_SC'
endif
if (searchsc) then
endif
if (dccart) then
+!write(iout,*) 'CART calling minim_dc', nvar
print *, 'Calling MINIM_DC'
#ifdef MPI
time1=MPI_WTIME()
#endif
+! call check_ecartint !el
call minim_dc(etot,iretcode,nfun)
+! call check_ecartint !el
else
+!write(iout,*) "indpdb",indpdb
if (indpdb.ne.0) then
+!write(iout,*) 'if indpdb', indpdb
call bond_regular
call chainbuild
endif
call geom_to_var(nvar,varia)
+!write(iout,*) 'po geom to var; calling minimize', nvar
print *,'Calling MINIMIZE.'
#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
write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
else
+!elwrite(iout,*) "after secondary2 minim",minim
print *,'refstr=',refstr
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+!elwrite(iout,*) "rms_nac"
+!elwrite(iout,*) "before briefout"
call briefout(0,etot)
+!elwrite(iout,*) "after briefout"
endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
+!elwrite(iout,*) "after exec_eeval_or_minim"
return
end subroutine exec_eeval_or_minim
!-----------------------------------------------------------------------------
use names
use energy_data !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 REMD !include 'COMMON.REMD'
! use MD !include 'COMMON.MD'
use regularize_
use compare
end subroutine exec_checkgrad
!-----------------------------------------------------------------------------
subroutine exec_map
+! use map_data
use map_
use io_config, only:map_read
implicit none
use io_units !include 'COMMON.IOUNITS'
use CSA
+
implicit none
#ifdef MPI
include "mpif.h"
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,&