[gmx-users] How can I increase maximum number of pulling step for energy minimization?

Gwonchan Yoon gwonchanyoon at gmail.com
Mon Oct 28 18:59:51 CET 2013

Hi gromacs users:

I use gromacs 4.5.6 for energy minimization with steepest descent method
for ubiquitin pulling simulation with pulling step for applying
displacement. For that simulation, I should repeat pulling and minimization
process. I need 10^4 pulling step calculation to get fully unfolded
structure, but the calculation stops at 503 pulling step with follow error

Source code file: futil.c, line: 489

File input/output error:
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
Sorry!  You were supposed to get help about:
But I couldn't open the help file:
    /usr/local/share/openmpi/help-mpi-api.txt: Too many open files.  Sorry!

I open the futil.c line: 489, and that line is as follows.


However, I cannot catch what should I change to that line.
If you have any ideas, please let me know.



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