source/unres/src_MD-M/shift.F

   1 c---------------------------------
   2       subroutine csa_read
   3       implicit real*8 (a-h,o-z)
   4       include 'DIMENSIONS'
   5       include 'COMMON.CSA'
   6       include 'COMMON.BANK'
   7       include 'COMMON.IOUNITS'
   8
   9       open(icsa_in,file=csa_in,status="old",err=100)
  10        read(icsa_in,*) nconf
  11        read(icsa_in,*) jstart,jend
  12        read(icsa_in,*) nstmax
  13        read(icsa_in,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
  14        read(icsa_in,*) nran0,nran1,irr
  15        read(icsa_in,*) nseed
  16        read(icsa_in,*) ntotal,cut1,cut2
  17        read(icsa_in,*) estop
  18        read(icsa_in,*) icmax,irestart
  19        read(icsa_in,*) ntbankm,dele,difcut
  20        read(icsa_in,*) iref,rmscut,pnccut
  21        read(icsa_in,*) ndiff
  22       close(icsa_in)
  23
  24       return
  25
  26  100  continue
  27       return
  28       end
  29 c---------------------------------
  30       subroutine initial_write
  31       implicit real*8 (a-h,o-z)
  32       include 'DIMENSIONS'
  33       include 'COMMON.CSA'
  34       include 'COMMON.BANK'
  35       include 'COMMON.IOUNITS'
  36
  37       open(icsa_seed,file=csa_seed,status="unknown")
  38        write(icsa_seed,*) "seed"
  39       close(31)
  40 #if defined(AIX) || defined(PGI)
  41        open(icsa_history,file=csa_history,status="unknown",
  42      &  position="append")
  43 #else
  44        open(icsa_history,file=csa_history,status="unknown",
  45      &  access="append")
  46 #endif
  47        write(icsa_history,*) nconf
  48        write(icsa_history,*) jstart,jend
  49        write(icsa_history,*) nstmax
  50        write(icsa_history,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
  51        write(icsa_history,*) nran0,nran1,irr
  52        write(icsa_history,*) nseed
  53        write(icsa_history,*) ntotal,cut1,cut2
  54        write(icsa_history,*) estop
  55        write(icsa_history,*) icmax,irestart
  56        write(icsa_history,*) ntbankm,dele,difcut
  57        write(icsa_history,*) iref,rmscut,pnccut
  58        write(icsa_history,*) ndiff
  59
  60        write(icsa_history,*)
  61       close(icsa_history)
  62
  63       open(icsa_bank1,file=csa_bank1,status="unknown")
  64        write(icsa_bank1,*) 0
  65       close(icsa_bank1)
  66
  67       return
  68       end
  69 c---------------------------------
  70       subroutine restart_write
  71       implicit real*8 (a-h,o-z)
  72       include 'DIMENSIONS'
  73       include 'COMMON.IOUNITS'
  74       include 'COMMON.CSA'
  75       include 'COMMON.BANK'
  76
  77 #if defined(AIX) || defined(PGI)
  78        open(icsa_history,file=csa_history,position="append")
  79 #else
  80        open(icsa_history,file=csa_history,access="append")
  81 #endif
  82        write(icsa_history,*)
  83        write(icsa_history,*) "This is restart"
  84        write(icsa_history,*)
  85        write(icsa_history,*) nconf
  86        write(icsa_history,*) jstart,jend
  87        write(icsa_history,*) nstmax
  88        write(icsa_history,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
  89        write(icsa_history,*) nran0,nran1,irr
  90        write(icsa_history,*) nseed
  91        write(icsa_history,*) ntotal,cut1,cut2
  92        write(icsa_history,*) estop
  93        write(icsa_history,*) icmax,irestart
  94        write(icsa_history,*) ntbankm,dele,difcut
  95        write(icsa_history,*) iref,rmscut,pnccut
  96        write(icsa_history,*) ndiff
  97        write(icsa_history,*)
  98        write(icsa_history,*) "irestart is: ", irestart
  99
 100        write(icsa_history,*)
 101       close(icsa_history)
 102
 103       return
 104       end
 105 c---------------------------------