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#if HAVE_CONFIG_H
# include "config.fh"
#endif
subroutine mdinit
#include "common.fh"
c
double precision six,twelve,ac
integer i,j
c
c turn of all cluster related functions
c
nocluster = .false.
c
c This subroutine sets up the potentials, assigns atomic masses
c and finishes initializing the calculation
c
six = 6.0d00
twelve = 12.0d00
c
c initialize timing and energy statistics arrays
c
do i = 1, MAXNRG
nrg(i) = 0.0d00
anrg(i) = 0.0d00
anrg2(i) = 0.0d00
end do
nrgcnt = 0
nrg2ct = 0
do i = 1, MAXTIM
tmstat(i) = 0.0d00
end do
failcount = 0
c
c assign atom masses
c
do i = 1, antot
mass(i) = amass(at(i))
end do
c
c Initialize cutoffs for potential arrays.
c
rcmax = 0.0d00
do i = 1, atnum
do j = 1, atnum
ac = acut(i,j)
if (ac.gt.rcmax) rcmax = ac
rcorr(i,j) = e12(i,j) / ac**12
dcorr(i,j) = -e6(i,j) / ac**6
if (icut.eq.1) then
frcorr(i,j) = - twelve * e12(i,j) / ac**13
fdcorr(i,j) = six * e6(i,j) / ac**7
else
frcorr(i,j) = 0.0d00
fdcorr(i,j) = 0.0d00
endif
end do
end do
rcmax = rcmax + 1.0d00
c
c calculate total number of degrees of freedom
c
nrg(1) = dble(3*atot-3)
nrg(2) = nrg(1) / 2.0
c
c Convert algorithm parameters into system units
c
istep = 0
tavg = 0.0d00
itavg = 0
tmstrt = 0
t_done = 0.0d00
t_rmndr = tau
c
c Initialize parameters for mass and temperature degrees of freedom
c
vol1 = xbox * ybox * zbox
alen1(1) = xbox
alen1(2) = ybox
alen1(3) = zbox
vol2 = 0.0d00
vol3 = 0.0d00
do j = 1, 3
alen2(j) = 0.0d00
alen3(j) = 0.0d00
end do
scal1 = 1.0d00
scal2 = 0.0d00
scal3 = 0.0d00
c
c Initialize bins accumulating r_cluster values
c
do j = 1, 10
do i = 1, mcbins
r_distr(i,j) = 0
end do
end do
c
c Initialize absolute coordinates
c
call cluster_center
call update
call force
mbflg = .true.
call cluster_com
c
tavg = 0.0d00
do j = 1, 3
do i = 1, antot
ra(i,j,7) = ra(i,j,8)
ra(i,j,3) = ra(i,j,4)/mass(i)
end do
end do
c
return
end
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