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Isokinetic and Stochastic Isokinetic Thermostats/Integrators #5

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f861b65
Single timestep stochastic isokinetic dynamics
dmargul Feb 7, 2014
75dfb85
Single time step stochastic isokinetic dynamics. REQUIRED keywords i…
dmargul Feb 7, 2014
7ab9c25
A few changes
dmargul Feb 7, 2014
285d9b2
Added variable nrespa to mdstuf.i: number of small time steps per lar…
dmargul Feb 7, 2014
6797cc5
Modified mdinit.f and respa.f so that any small or large time step is…
dmargul Feb 7, 2014
bc82565
cleaned up stochisok.f
dmargul Feb 7, 2014
b99eb65
resolved merge conflicts
dmargul Feb 7, 2014
f0cc122
Isokinetic and stochastic isokinetic MD schemes now support multiple …
dmargul Feb 19, 2014
15825fd
isokinetic.f was not added, fixed
dmargul Apr 11, 2014
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30 changes: 22 additions & 8 deletions source/bath.i
100644 → 100755
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Original file line number Diff line number Diff line change
Expand Up @@ -35,24 +35,38 @@ c anisotrop logical flag governing use of anisotropic pressure
c thermostat choice of temperature control method to be used
c barostat choice of pressure control method to be used
c volscale choice of scaling method for Monte Carlo barostat
c q_iso1/2 masses of isokinetic thermostats
c v_iso1/2 velocities of isokinetic thermostats
c f_iso1/2 forces acting on isokinetic thermostats
c len_nhc In isokinetic dynamics, this is the Nose-Hoover chain length M.
c In stochastic isokinetic dynamics, this is the chain length L
c
c
integer maxnose
parameter (maxnose=4)
integer voltrial
real*8 q_iso1,q_iso2,v_iso1,v_iso2
real*8 vnh,qnh,gnh
real*8 kelvin,atmsph
real*8 tautemp,taupres
real*8 compress,collide
real*8 vnh,qnh,gnh
real*8 vbar,qbar,gbar
real*8 eta,volmove
integer maxnose
parameter (maxnose=4)
integer len_nhc,isok_L,isok_M
integer isok_chain
parameter (isok_chain=4)
integer voltrial
logical isothermal
logical isobaric
logical anisotrop
character*9 volscale
character*11 barostat
character*11 thermostat
common /bath/ kelvin,atmsph,tautemp,taupres,compress,collide,
common /bath/ q_iso1(isok_chain,3,maxatm),
& q_iso2(isok_chain,3,maxatm),
& v_iso1(isok_chain,3,maxatm),
& v_iso2(isok_chain,3,maxatm),
& f_iso1(isok_chain,3,maxatm),
& kelvin,atmsph,tautemp,taupres,compress,collide,
& vnh(maxnose),qnh(maxnose),gnh(maxnose),vbar,qbar,
& gbar,eta,volmove,voltrial,isothermal,isobaric,
& anisotrop,thermostat,barostat,volscale
& gbar,eta,volmove,voltrial,len_nhc,isothermal,
& isobaric,anisotrop,thermostat,
& barostat,volscale
15 changes: 14 additions & 1 deletion source/dynamic.f
100644 → 100755
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Expand Up @@ -225,6 +225,7 @@ program dynamic
end do
end if
end if

c
c initialize any holonomic constraints and setup dynamics
c
Expand Down Expand Up @@ -261,9 +262,17 @@ program dynamic
write (iout,390)
390 format (/,' Molecular Dynamics Trajectory via',
& ' r-RESPA MTS Algorithm')
else
else if (integrate .eq. 'STOCH-ISOK') then
write (iout,400)
400 format (/,' Molecular Dynamics Trajectory via',
& ' Stochastic Isokinetic Algorithm')
else if (integrate .eq. 'ISOKINETIC') then
write (iout,410)
410 format (/,' Molecular Dynamics Trajectory via',
& ' Isokinetic NHC Algorithm')
else
write (iout,420)
420 format (/,' Molecular Dynamics Trajectory via',
& ' Modified Beeman Algorithm')
end if
c
Expand All @@ -284,6 +293,10 @@ program dynamic
call rgdstep (istep,dt)
else if (integrate .eq. 'RESPA') then
call respa (istep,dt)
else if (integrate .eq. 'ISOKINETIC') then
call isokinetic (istep,dt)
else if (integrate .eq. 'STOCH-ISOK') then
call stochisok (istep,dt)
else
call beeman (istep,dt)
end if
Expand Down
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