unres_package_Oct_2016 from emilial

[unres4.git] / source / unres / unres.f90

diff --git a/source/unres/unres.f90 b/source/unres/unres.f90
index f75675a..89feccc 100644 (file)
--- a/source/unres/unres.f90
+++ b/source/unres/unres.f90
@@ -68,7 +68,6 @@
       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
@@ -164,6 +163,7 @@
       use geometry, only:chainbuild
       use MDyn
       use io_units     !include 'COMMON.IOUNITS'
+!      use io_common
       implicit none
 !      include 'DIMENSIONS'
 #ifdef MPI
@@ -217,11 +217,13 @@
       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
@@ -245,21 +247,30 @@
       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"
@@ -273,6 +284,7 @@
       endif
 
       call etotal(energy_)
+!elwrite(iout,*)"after etotal in exec_eev"
 #ifdef MPI
       time_ene=MPI_Wtime()-time00
 #endif
@@ -281,13 +293,19 @@
       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 
@@ -297,22 +315,32 @@
         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
@@ -333,12 +361,17 @@
           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
 !-----------------------------------------------------------------------------
@@ -349,7 +382,7 @@
       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
@@ -806,6 +839,7 @@
       end subroutine exec_checkgrad
 !-----------------------------------------------------------------------------
       subroutine exec_map
+!      use map_data
       use map_
       use io_config, only:map_read
       implicit none
@@ -820,6 +854,7 @@
 
       use io_units     !include 'COMMON.IOUNITS'
       use CSA
+
       implicit none
 #ifdef MPI
       include "mpif.h"
@@ -1007,13 +1042,9 @@
         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,&