标题: Amber跑 NPT的时候，输出文件中报错，显示 volume of ucell too big, too ... [打印本页] 作者Author: 1932211370 时间: 2023-11-28 10:43 标题: Amber跑 NPT的时候，输出文件中报错，显示 volume of ucell too big, too ... 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
| # 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.
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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
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| 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