run

Fortran科学计算程序,计算原子间力的大小,能级分布

#! /bin/csh -f

cp lj.model        fort.25
foreach npart (2000 )
foreach rho (0.7 )
echo "---equilibration step"
  echo " --- rho ${rho} "  	>> out
  echo " --- Npart ${npart} "  	>> out
  echo " --- rho ${rho} "  
  cat > fort.15  <<endofdata
  ibeg  , nequil  , lmax   nsamp  iseed
   0      10        0     2       3467
  dr
  0.09
  ndispl
  10   
  npart temp rho
  ${npart}   2.0  ${rho}
  neighlist verletlist
  .false.    .false.
  rv
  3.0 
endofdata
# cp lj.res          	fort.11
 time  ../Source/mc_nvtNL     	>>& out 
 cp fort.21         	lj.res

echo " ----production "
foreach list1 (.false. .true.  )
foreach list2 ( .false. .true. )
  cp lj.res fort.21
  echo " --- rho ${rho} "  
  cat > fort.15  <<endofdata
  ibeg  , nequil  , lmax   nsamp iseed
   1      000       20   1         123333
  dr
  0.09
  ndispl
  10   
  npart temp rho
  ${npart}   2.0  ${rho}
  neighlist verletlist
  ${list1}    ${list2}
  rv
  3.0 
endofdata
 cp lj.res          fort.11
 time   ../Source/mc_nvtNL     	>>& out 
 #cp fort.21         lj.res
 cp fort.66         lj.prt
 #perform block analysis
  cp lj.prth fort.31
  mv  lj.prt fort.32
  ../Block/block  		>>& out 
end
end
end
end
rm fort.*
exit