hdiff output

r28581/printe.f 2017-03-30 13:30:45.864723141 +0100 r28580/printe.f 2017-03-30 13:30:46.136726768 +0100
858:    gradient_max = ZERO858:    gradient_max = ZERO
859:    atom_number_of_gmax = 1859:    atom_number_of_gmax = 1
860:    do i = 1,3*natom860:    do i = 1,3*natom
861:       gi = abs(gradient(i))861:       gi = abs(gradient(i))
862:       if (gi > gradient_max) then862:       if (gi > gradient_max) then
863:          gradient_max = gi863:          gradient_max = gi
864:          atom_number_of_gmax = i864:          atom_number_of_gmax = i
865:       end if865:       end if
866:    end do866:    end do
867:    atom_number_of_gmax = (atom_number_of_gmax - 1)/3 + 1867:    atom_number_of_gmax = (atom_number_of_gmax - 1)/3 + 1
 868: !> DUMP THE GRADIENTS HERE
 869:    OPEN(UNIT=109, FILE="amber_grad", STATUS="unknown")
 870: 
 871:    WRITE(109,*) "BEFORE STEP******* CHECKPOINT1"
 872:    DO i = 1,3*natom
 873:    WRITE(109,*) gradient(i)
 874:    ENDDO
 875:    WRITE(109,*) "END STEP*********CHECKPOINT1"
 876:    CLOSE(109)
868: 877: 
869: 878: 
870: 879: 
871: 880: 
872: 881: 
873: 882: 
874:    return883:    return
875: end subroutine grdmax884: end subroutine grdmax
876: 885: 
877: 886: 


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hdiff - version: 2.1.0