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#if HAVE_CONFIG_H
# include "config.fh"
#endif
subroutine mdstep
#include "common.fh"
c
double precision vbox, rmax
integer i,j,me
logical newcfg
double precision cluster_check_radius
logical debug
if (istep.gt.3930438) then
debug = .false.
else
debug = .false.
endif
c
c This routine guides the MD steps.
c Begin the main loop through the MD steps
c
me = ga_nodeid()
r_confine = 0.0d00
do 5000 istep = 1, nstep
c
newcfg = .false.
mbflg = .false.
cmflg = .false.
ipmode = 0
t_rmndr = tau
t_done = 0.0d00
cllsn_cnt = 0
c
c Check to see if there are any special instructions
c
do 100 i = 1, nsc
c
c is end >= istep >= beg
c
if ((istep.ge.isc(i,1)).and.(istep.le.isc(i,2))) then
c
c is mod(istep-beg,inc) = 0
c
if (mod(istep,isc(i,3)).eq.0) then
c
c get next configuration using the appropriate algorithm
c
if (isc(i,4).eq.1) then
call estep
newcfg = .true.
elseif (isc(i,4).eq.2) then
prssr = rsc(i,2)
pmass = rsc(i,4)
call pstep
newcfg = .true.
elseif (isc(i,4).eq.3) then
tmprtr = rsc(i,1)
prssr = rsc(i,2)
pmass = rsc(i,4)
call sstep
newcfg = .true.
elseif (isc(i,4).eq.4) then
tmprtr = rsc(i,1)
tmass = rsc(i,3)
call tstep
newcfg = .true.
elseif (isc(i,4).eq.5) then
tmprtr = rsc(i,1)
prssr = rsc(i,2)
tmass = rsc(i,3)
pmass = rsc(i,4)
call ptstep
newcfg = .true.
elseif (isc(i,4).eq.6) then
tmprtr = rsc(i,1)
call mbstep
newcfg = .true.
elseif (isc(i,4).eq.7) then
itarg = isc(i,2)
tmprtr = rsc(i,1)
tvol = rsc(i,2)
tmass = rsc(i,3)
call vlstep
newcfg = .true.
elseif (isc(i,4).eq.8) then
tmprtr = rsc(i,1)
call kstep
newcfg = .true.
elseif (isc(i,4).eq.9) then
tmprtr = rsc(i,1)
prssr = rsc(i,2)
tmass = rsc(i,3)
pmass = rsc(i,4)
ipmode = 1
call ptstep
newcfg = .true.
elseif (isc(i,4).eq.10) then
tmprtr = rsc(i,1)
prssr = rsc(i,2)
tmass = rsc(i,3)
pmass = rsc(i,4)
ipmode = 2
call ptstep
newcfg = .true.
endif
endif
endif
100 continue
c
c get next configuration if no special step is taken
c
if (.not.newcfg) then
if (dflalg.eq.1) then
call estep
elseif (dflalg.eq.2) then
prssr = dfprs
pmass = dfpm
call pstep
elseif (dflalg.eq.3) then
tmprtr = dftmp
prssr = dfprs
pmass = dfpm
call sstep
elseif (dflalg.eq.4) then
tmprtr = dftmp
tmass = dftm
call tstep
elseif (dflalg.eq.5) then
tmprtr = dftmp
prssr = dfprs
tmass = dftm
pmass = dfpm
call ptstep
elseif (dflalg.eq.6) then
tmprtr = dftmp
call mbstep
elseif (dflalg.eq.9) then
tmprtr = dftmp
prssr = dfprs
tmass = dftm
pmass = dfpm
ipmode = 1
call ptstep
elseif (dflalg.eq.10) then
tmprtr = dftmp
prssr = dfprs
tmass = dftm
pmass = dfpm
ipmode = 2
call ptstep
endif
endif
if (debug) then
write(6,*) ga_nodeid(),' Got to 1 at step ',istep
endif
c
c Update remaining energy quantities
c
nrg(3) = nrg(4) + nrg(6)
vbox = xbox*ybox*zbox
nrg(7) = nrg(5) * dble(atot-1) / vbox + nrg(15)
if (istep.eq.equil_1) then
call fixper
do i = 1, antot
do j = 1, 3
ra(i,j,6) = ra(i,j,1)
end do
end do
call cluster_com
call cluster_center
rmax = cluster_check_radius()
if (rmax.gt.r_cluster) r_cluster = rmax + 0.01
endif
if (mod(istep,mcfreq).eq.0.and.istep.gt.equil_1) then
call cluster_mc
if (me.eq.0.and.l_rad) write(7,7100) dble(istep)*tau,r_cluster
endif
if (debug) then
write(6,*) ga_nodeid(),' Got to 2 at step ',istep
endif
if (istep.gt.equil_2.and.r_cluster.le.cl_upper)
+ call cluster_binr
if (debug) then
write(6,*) ga_nodeid(),' Got to 3 at step ',istep
endif
if (istep.eq.window_1) call cluster_reset_binr(1)
if (istep.eq.window_2) call cluster_reset_binr(2)
c
c Perform all statistical operations
c on the new configuration.
c
c print pressure
c
if (mod(istep,istat).eq.0.and.l_stdio) then
call header(istep)
if (me.eq.0) write(6,6000) nrg(7)
if (me.eq.0) write(6,6300) nrg(3)
if (me.eq.0) write(6,6700) nrg(6),nrg(4),nrg(5)
if (me.eq.0) write(6,6800) xbox,ybox,zbox,scal1
if (me.eq.0) write(6,6100) nrg(13),nrg(14),
+ nrg(17),nrg(21)
if (me.eq.0) write(6,6900) nrg(9)
endif
c
c accumulate energy statistics
c
if (istep.gt.equil_2) call estat
c
if (me.eq.0.and.l_step.and.mod(istep,1000).eq.0) then
open(unit=2,file='step.cnt',status='unknown')
write(2,*) 'proc : ',ga_pgroup_nodeid(ga_pgroup_get_world())
write(2,*) 'istep : ',istep
write(2,6900) nrg(9)
write(2,6100) nrg(13),nrg(14),nrg(17),nrg(21)
write(2,6000) nrg(7)
write(2,6300) nrg(3)
write(2,6700) nrg(6),nrg(4),nrg(5)
write(2,6800) xbox,ybox,zbox,scal1
write(2,7000) r_cluster
write(2,7200) cl_lower
write(2,7300) cl_upper
close(2)
endif
5000 continue
return
6000 format(1x,'The instantaneous pressure is ',f12.4)
6100 format(1x,'Current energy statistics'/
+ ' repulsion: ',f16.4,/
+ ' dispersion: ',f16.4,/
+ ' bonds: ',f16.4,/
+ ' angles: ',f16.4)
6200 format(1x,'Statistics at time ',i6,' ps')
6300 format(1x,'The total energy is ',f12.4)
6700 format(' potential kinetic'/
+ ' energy energy temperature'/,
+ 1x,3f13.3)
6800 format(1x,'The current simulation cell dimensions:'/
+ ' x: ',f16.4,/
+ ' y: ',f16.4,/
+ ' z: ',f16.4,/
+ ' s: ',f16.4)
6820 format(1x,'The current simulation cell dimensions:'/
+ ' x: ',f16.4,/
+ ' y: ',f16.4,/
+ ' s: ',f16.4)
6900 format(1x,'The instantaneous value of the Hamiltonian is ',f12.4)
7000 format(1x,'The current value of confining sphere is ',f12.4)
7100 format(2f16.8)
7200 format(1x,'Lower bound of confining sphere ',f12.4)
7300 format(1x,'Upper bound of confining sphere ',f12.4)
end
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