+++ /dev/null
-c-------------------------------------------------------------------------------
- subroutine RESPA_step(itime)
-c-------------------------------------------------------------------------------
-c Perform a single RESPA step.
-c-------------------------------------------------------------------------------
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.MD'
- include 'COMMON.LANGEVIN'
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
- include 'COMMON.TIME1'
- double precision energia(0:n_ene),energia_short(0:n_ene),
- & energia_long(0:n_ene)
- double precision cm(3),L(3),vcm(3),incr(3)
- integer ilen,count,rstcount
- external ilen
- character*50 tytul
- integer maxcount_scale /10/
- common /gucio/ cm
- double precision stochforcvec(MAXRES6)
- common /stochcalc/ stochforcvec
- integer itime
- logical scale
- if (large.and. mod(itime,ntwe).eq.0) then
- write (iout,*) "***************** RESPA itime",itime
- write (iout,*) "Cartesian and internal coordinates: step 0"
- call cartprint
- call intout
- write (iout,*) "Accelerations"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3),
- & (d_a(j,i+nres),j=1,3)
- enddo
- write (iout,*) "Velocities, step 0"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
- & (d_t(j,i+nres),j=1,3)
- enddo
- endif
-c
-c Perform the initial RESPA step (increment velocities)
-c write (iout,*) "*********************** RESPA ini"
- call RESPA_vel
- if (mod(itime,ntwe).eq.0 .and. large) then
- write (iout,*) "Velocities, end"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
- & (d_t(j,i+nres),j=1,3)
- enddo
- endif
-c Compute the short-range forces
- call zerograd
- call etotal_short(energia_short)
- call cartgrad
- call lagrangian
- do i=0,2*nres
- do j=1,3
- dc_old(j,i)=dc(j,i)
- d_t_old(j,i)=d_t(j,i)
- d_a_old(j,i)=d_a(j,i)
- enddo
- enddo
- d_time0=d_time
-c Split the time step
- d_time=d_time/ntime_split
-c Perform the short-range RESPSA steps (velocity Verlet increments of
-c positions and velocities using short-range forces)
-c write (iout,*) "*********************** RESPA split"
- do itsplit=1,ntime_split
- if (lang.eq.1) then
- call sddir_precalc
- else if (lang.eq.2 .or. lang.eq.3) then
- call stochastic_force(stochforcvec)
- endif
-c First step of the velocity Verlet algorithm
- if (lang.eq.2) then
- call sd_verlet1
- else if (lang.eq.3) then
- call sd_verlet1_ciccotti
- else if (lang.eq.1) then
- call sddir_verlet1
- else
- call verlet1
- endif
-c Build the chain from the newly calculated coordinates
- call chainbuild_cart
- if (rattle) call rattle1
- if (large.and. mod(itime,ntwe).eq.0) then
- write (iout,*) "Cartesian and internal coordinates: step 1"
- call cartprint
- call intout
- write (iout,*) "Accelerations"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3),
- & (d_a(j,i+nres),j=1,3)
- enddo
- write (iout,*) "Velocities, step 1"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
- & (d_t(j,i+nres),j=1,3)
- enddo
- endif
- tt0 = tcpu()
-c Calculate energy and forces
- call zerograd
- call etotal_short(energia_short)
- call cartgrad
-c Get the new accelerations
- call lagrangian
- t_enegrad=t_enegrad+tcpu()-tt0
-c Second step of the velocity Verlet algorithm
- if (lang.eq.2) then
- call sd_verlet2
- else if (lang.eq.3) then
- call sd_verlet2_ciccotti
- else if (lang.eq.1) then
- call sddir_verlet2
- else
- call verlet2
- endif
- if (rattle) call rattle2
-c Backup the coordinates, velocities, and accelerations
- do i=0,2*nres
- do j=1,3
- dc_old(j,i)=dc(j,i)
- d_t_old(j,i)=d_t(j,i)
- d_a_old(j,i)=d_a(j,i)
- enddo
- enddo
- enddo
-c Restore the time step
- d_time=d_time0
-c Compute long-range forces
- call zerograd
- call etotal_long(energia_long)
- call cartgrad
-c Compute accelerations from long-range forces
- call lagrangian
- if (large.and. mod(itime,ntwe).eq.0) then
- write (iout,*) "Cartesian and internal coordinates: step 2"
- call cartprint
- call intout
- write (iout,*) "Accelerations"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3),
- & (d_a(j,i+nres),j=1,3)
- enddo
- write (iout,*) "Velocities, step 2"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
- & (d_t(j,i+nres),j=1,3)
- enddo
- endif
-c Compute the final RESPA step (increment velocities)
-c write (iout,*) "*********************** RESPA fin"
- call RESPA_vel
-c Compute the complete potential energy
- potE=energia_short(0)+energia_long(0)
- totT=totT+d_time
-c Calculate the kinetic and the total energy and the kinetic temperature
- call kinetic(EK)
- totE=EK+potE
-c Couple the system to Berendsen bath if needed
- if (tbf .and. lang.eq.0) then
- call verlet_bath
- endif
- kinetic_T=2.0d0/(dimen*Rb)*EK
-c Backup the coordinates, velocities, and accelerations
- if (mod(itime,ntwe).eq.0 .and. large) then
- write (iout,*) "Velocities, end"
- do i=0,nres
- write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
- & (d_t(j,i+nres),j=1,3)
- enddo
- endif
- return
- end
projects / unres.git / blobdiff