已解决

in文件末尾加了一个换行
现在可以跑了
：）

运行sander -O -i mini2.in -o mini2.out -p c_box.prmtop -c eq2.rst7 -r mini2.rst7 -inf mini2.info -ref eq2.rst7 -x mini2.dcd
log里面记录的是
   4.  RESULTS
--------------------------------------------------------------------------------

---------------------------------------------------
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
---------------------------------------------------
nfft1-3 too large! check on MAXNFFT in ew_bspline.f

在in文件末尾加了几行
&ewald
  nfft1 = 128,    ! 根据需要选择合适的值
  nfft2 = 128,
  nfft3 = 128,
/

然后运行sander -O -i mini2.in -o mini2.out -p c_box.prmtop -c eq2.rst7 -r mini2.rst7 -inf mini2.info -ref eq2.rst7 -x mini2.dcd

还是最先那个报错 怎么办~~~
At line 1978 of file /data/home/amber22_src/AmberTools/src/sander/ew_setup.F90 (unit = 5, file = 'mini2.in')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x154555beed11 in ???
#1  0x154555bef859 in ???
#2  0x154555bf053f in ???
#3  0x154555e33c4b in ???
#4  0x154555e34f2c in ???
#5  0x154555e37a8e in ???
#6  0x154555e37cfc in ???
#7  0x154555e37e57 in ???
#8  0x555ce2b7be9d in ???
#9  0x555ce2b80f7b in ???
#10  0x555ce2b28fca in ???
#11  0x555ce2af3fd0 in ???
#12  0x555ce2af305c in ???
#13  0x555ce2af30b8 in ???
#14  0x1545559e3082 in __libc_start_main
        at ../csu/libc-start.c:308
#15  0x555ce2926ded in ???
#16  0xffffffffffffffff in ???