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gwdavid木虫 (著名写手)
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【求助】gromacs中程序grompp警告太多的错误？
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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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