请高手帮忙 我在模拟分子晶体时遇到了一些麻烦 如下:
sander的版本为amber11中的新的
输入文件为:
&cntrl
imin = 1,
maxcyc = 500,
ncyc = 250,
ntb = 1,
igb = 0,
ntr = 0,
cut = 8
/
周期性盒子参数 为超胞的晶格参数
20000个原子
非立方盒子而是三斜的盒子
报错信息如下:
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 = 0.8332E-11 at 2.782960
---------------------------------------------------
* NB pairs 1385 6666506 exceeds capacity ( 6666666)
SIZE OF NONBOND LIST = 6666666
SANDER BOMB in subroutine nonbond_list
Non bond list overflow!
check MAXPR in locmem.f
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