if (TUBElog.gt.0) then
call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
call reada(controlcard,"YTUBE",tubecenter(2),0.0d0)
+ call reada(controlcard,"ZTUBE",tubecenter(3),0.0d0)
call reada(controlcard,"RTUBE",tubeR0,0.0d0)
call reada(controlcard,"TUBETOP",bordtubetop,boxzsize)
call reada(controlcard,"TUBEBOT",bordtubebot,0.0d0)
c call reada(controlcard,"LAMBDA",rlamb,0.3d0)
rest = index(controlcard,"REST").gt.0
tbf = index(controlcard,"TBF").gt.0
+ tnp = index(controlcard,"NOSEPOINCARE99").gt.0
+ tnp1 = index(controlcard,"NOSEPOINCARE01").gt.0
+ tnh = index(controlcard,"NOSEHOOVER96").gt.0
+ if (RESPA.and.tnh)then
+ xiresp = index(controlcard,"XIRESP").gt.0
+ endif
+ write(iout,*) "tnh",tnh
+ call reada(controlcard,"Q_NP",Q_np,0.1d0)
usampl = index(controlcard,"USAMPL").gt.0
mdpdb = index(controlcard,"MDPDB").gt.0
& "Velocities will be reset at random every",count_reset_vel,
& " steps"
endif
+ else if (tnp .or. tnp1 .or. tnh) then
+ if (tnp .or. tnp1) then
+ write (iout,'(a)') "Nose-Poincare bath calculation"
+ if (tnp) write (iout,'(a)')
+ & "J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird"
+ if (tnp1) write (iout,'(a)') "JPSJ 70 75 (2001) S. Nose"
+ else
+ write (iout,'(a)') "Nose-Hoover bath calculation"
+ write (iout,'(a)') "Mol.Phys. 87 1117 (1996) Martyna et al."
+ nresn=1
+ nyosh=1
+ nnos=1
+ do i=1,nnos
+ qmass(i)=Q_np
+ xlogs(i)=1.0
+ vlogs(i)=0.0
+ enddo
+ do i=1,nyosh
+ WDTI(i) = 1.0*d_time/nresn
+ WDTI2(i)=WDTI(i)/2
+ WDTI4(i)=WDTI(i)/4
+ WDTI8(i)=WDTI(i)/8
+ enddo
+ if (RESPA) then
+ if(xiresp) then
+ write (iout,'(a)') "NVT-XI-RESPA algorithm"
+ else
+ write (iout,'(a)') "NVT-XO-RESPA algorithm"
+ endif
+ do i=1,nyosh
+ WDTIi(i) = 1.0*d_time/nresn/ntime_split
+ WDTIi2(i)=WDTIi(i)/2
+ WDTIi4(i)=WDTIi(i)/4
+ WDTIi8(i)=WDTIi(i)/8
+ enddo
+ endif
+ endif
else
if(me.eq.king.or..not.out1file)
& write (iout,'(a31)') "Microcanonical mode calculation"
iread=index(rekord,lancuch(:ilen(lancuch))//"=")
if (iread.eq.0) return
iread=iread+ilen(lancuch)+1
+
read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
10 return
end
open(irest2,file=rest2name,status='unknown')
read(irest2,*) totT,EK,potE,totE,t_bath
totTafm=totT
- do i=1,2*nres
+ do i=0,2*nres
read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
enddo
- do i=1,2*nres
+C WARING IN OUTER FIELD CRITICAL CORRECTION TO CHANGE i=0
+ do i=0,2*nres
read(irest2,'(3e15.5)') (dc(j,i),j=1,3)
enddo
if(usampl) then