求助：Amber运行报错：nfft1 must be in range of 6 to 512

清梦星河

1、问题
在Amber 最后一步生产阶段，在prod50ns.log中会显示报错如下：

| ERROR:   nfft1 must be in the range of        6 to      512!
| ERROR:   nfft2 must be in the range of        6 to      512!
| ERROR:   nfft3 must be in the range of        6 to      512!


Input errors occurred. Terminating execution.




2、运行指令和in文件


prod50ns.in
&cntrl
  imin = 0,
  irest = 1,
  ntx = 7,
  ntb = 2,
  pres0 = 1.0,
  ntp = 1,
  taup = 2.0,
  cut = 10.0,
  nsnb = 20,
  ntr = 0,
  ntc = 2,
  ntf = 2,
  tempi = 300.0,
  temp0 = 300.0,
  ntt = 3,
  gamma_ln = 1.0,
  nstlim = 20000000,
  dt = 0.002,
  ntpr = 2000,
  ntwx = 2000,
  ntwr = 2000,
/


指令
mpirun pmemd.cuda.MPI -O -i prod100ns.in -o prod100ns.log -c eq3.rst -p crystal_wat.prmtop -r prod100ns.rst -ref eq3.rst -x prod100ns.nc -inf prod100ns.mdinfo < /dev/null


说明
  有没有大佬知道怎么处理？