Amber跑 NPT的时候，输出文件中报错，显示 volume of ucell too big, too ...

1932211370

大家好，请问 Amber跑 NPT的时候，输出文件中报错，显示   volume of ucell too big, too many subcells
  list grid memory needs to be reallocated, restart sander 应该如何解决，谢谢！
下面是输入文件 NPT.in

Production
&cntrl
  imin=0,
  ntx=5,
  irest=1,
  nstlim=100000,
  dt=0.002,
  ntf=2,
  ntc=2,
  temp0=0.0,
  ntpr=500,
  ntwx=500,
  ntwv=500,
  cut=6.5,
  ntb=2,
  ntp=1,
  ntt=3,
  gamma_ln=2.0,
  ig=-1,
  plumed=1, plumedfile = 'plumed.dat',
&end


下面是输出文件 NPT.out 报错部分：

--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

default_name                                                                    
begin time read from input coords =    20.000 ps

Number of triangulated 3-point waters found:        0

     Sum of charges from parm topology file =  -0.00000021
     Forcing neutrality...

--------------------------------------------------------------------------------
   4.  RESULTS
--------------------------------------------------------------------------------

|  # of SOLUTE  degrees of freedom (RNDFP):    1434.
|  # of SOLVENT degrees of freedom (RNDFS):       0.
|  NDFMIN =    1434.     NUM_NOSHAKE =      0     CORRECTED RNDFP =    1434.
|  TOTAL # of degrees of freedom (RNDF) =    1434.
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using   5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err =   0.2738E-14   at   2.422500
| CHECK d/dx switch(x): max rel err =   0.8314E-11   at   2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST =      81246
| TOTAL SIZE OF NONBOND LIST =      81246
vlimit exceeded for step      0; vmax =  3160.2787
SANDER BOMB in subroutine nonbond_list
  volume of ucell too big, too many subcells
  list grid memory needs to be reallocated, restart sander

sobereva

不要自己在标题里手写【求助】这种标签，http://bbs.keinsci.com/thread-9348-1-1.html里明确说了。这次给你改了，以后注意！

sobereva

可能体系已经炸了
仔细观看模拟过程中盒子尺寸和结构的变化