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[交流] 【求助】gromacs中程序grompp警告太多的错误？

运行grompp之后报错如下：

NOTE 2 [file HMG.top, line 38]:
System has non-zero total charge: -1.999994e+00

processing coordinates...
double-checking input for internal consistency...
Velocities were taken from a Maxwell distribution at 310 K
Reading position restraint coords from mini_water.gro
renumbering atomtypes...
converting bonded parameters...
initialising group options...
processing index file...
Analysing residue names:
Opening library file /usr/local/gromacs-4.0.2/share/gromacs/top/aminoacids.dat
There are: 162095    OTHER residues
There are: 842 PROTEIN residues
There are:    0       DNA residues
Analysing Protein...
Analysing Other...
Making dummy/rest group for Acceleration containing 494183 elements
Making dummy/rest group for Freeze containing 494183 elements
Making dummy/rest group for Energy Mon. containing 494183 elements
Making dummy/rest group for VCM containing 494183 elements
Number of degrees of freedom in T-Coupling group Protein is 15703.95
Number of degrees of freedom in T-Coupling group Non-Protein is 972567.06
Making dummy/rest group for User1 containing 494183 elements
Making dummy/rest group for User2 containing 494183 elements
Making dummy/rest group for XTC containing 494183 elements
Making dummy/rest group for Or. Res. Fit containing 494183 elements
Making dummy/rest group for QMMM containing 494183 elements
T-Coupling    has 2 element(s): Protein Non-Protein
Energy Mon.    has 1 element(s): rest
Acceleration    has 1 element(s): rest
Freeze          has 1 element(s): rest
User1          has 1 element(s): rest
User2          has 1 element(s): rest
VCM             has 1 element(s): rest
XTC             has 1 element(s): rest
Or. Res. Fit    has 1 element(s): rest
QMMM          has 1 element(s): rest
Checking consistency between energy and charge groups...
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 60x60x60, spacing 0.284 0.284 0.284
Estimate for the relative computational load of the PME mesh part: 0.20
This run will generate roughly 476 Mb of data
writing run input file...

There were 2 notes

There was 1 warning

-------------------------------------------------------
Program grompp, VERSION 4.0.2
Source code file: gmx_fatal.c, line: 481

Fatal error:
Too many warnings (1), grompp terminated.
If you are sure all warnings are harmless, use the -maxwarn option.
-------------------------------------------------------

请问这是什么问题

[ Last edited by lei0736 on 2009-11-13 at 21:36 ]

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