hello friends,
i was just trying to see the performance of different compiler
(gfortran and ifort) and there is a problem inthis part of the code:
"===============Creating Initial Configuration=============="
58 write(*,&
59 '(1x,"Minimum distance between any two particle is",
1x,f6.4)'),rcut !rcut=1.5
60 !-----------------------------------------------
61 ! INITIALISE POSITION
62 !-----------------------------------------------
63 10 do i=1,ntot
64 x(i)=boxl*(ran(seed)-0.0)
65 y(i)=boxl*(ran(seed)-0.0)
66 z(i)=boxl*(ran(seed)-0.0)
67 call pbc(x,y,z,boxl)
68 end do
69 !- - - - - - - - - - - - - - - - - - - - - - - -
70 ! KEEPING MINIMUM DIST. BETWEEN ANY TWO
71 ! ATOM GREATER THEN RCUT
72 !- - - - - - - - - - - - - - - - - - - - - - - -
73 do i=1,nap-1
74 do j=i+1,nap
75 dx=x(i)-x(j)
76 dy=y(i)-y(j)
77 dz=z(i)-z(j)
78
79 dist=dsqrt(dx*dx+dy*dy+dz*dz)
80 tr=tr+1
81 ! write(*,*) tr
82 if (dist<rcut)go to 10
83 end do
84 end do
85 write(*,'(1x,"Success after",1x,i0,1x,"try")')tr
86 call mindist(x,y,z)
87 write(*,*) &
88
"==========================================================="
89 write(*,*) ""
90
91 !-----------------------------------------------
92 ! INITIAL CONFIGURATION DONE
93 !-----------------------------------------------
while compiling with ifort, its converging after 160k steps, but even
after waiting for 1000k steps with gfortran, its not
converging......do you think its problem with ran? can you suggest a
better way?
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