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标题: 求助：Amber运行报错：nfft1 must be in range of 6 to 512 [打印本页]

作者
Author: 清梦星河 时间: 2025-4-12 11:28
标题: 求助：Amber运行报错：nfft1 must be in range of 6 to 512
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？

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