Error in user input:
Invalid command-line options
In command-line option -o
Too many values
For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/curre ... un-time-errors.html
-------------------------------------------------------
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor
作者Author: zion623 时间: 2024-4-10 18:13
去除无视警告
ARNING 1 [file topol.top, line 49]:
The GROMOS force fields have been parametrized with a physically
incorrect multiple-time-stepping scheme for a twin-range cut-off. When
used with a single-range cut-off (or a correct Trotter
multiple-time-stepping scheme), physical properties, such as the density,
might differ from the intended values. Since there are researchers
actively working on validating GROMOS with modern integrators we have not
yet removed the GROMOS force fields, but you should be aware of these
issues and check if molecules in your system are affected before
proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer
explanation of our decision to remove physically incorrect algorithms can
be found at https://doi.org/10.26434/chemrxiv.11474583.v1 .
Analysing residue names:
There are: 542 Protein residues
There are: 1 Other residues
There are: 43373 Water residues
There are: 2 Ion residues
Analysing Protein...
Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
Number of degrees of freedom in T-Coupling group rest is 277482.00
The integrator does not provide a ensemble temperature, there is no system ensemble temperature
The largest distance between excluded atoms is 0.504 nm between atom 5705 and 5720
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 96x96x96, spacing 0.117 0.117 0.117
Estimate for the relative computational load of the PME mesh part: 0.27
Fatal error:
Too many warnings (1).
If you are sure all warnings are harmless, use the -maxwarn option.
For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/curre ... un-time-errors.html
-------------------------------------------------------
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor作者Author: Seyilaxa 时间: 2024-4-10 21:47
错误信息是-o选项输入有误，把输入信息也贴出来看看作者Author: zion623 时间: 2024-4-13 19:30
已解决，谢谢 作者Author: Starrymoon 时间: 2025-6-10 10:54
请问可以贴一下解决方案吗