UT theoretical chemistry code forum

Hello, Every one!
When I did some CI-NEB calculation, I encounted the following errors:

Input/Output Error 176: Input/output error

In Procedure: wforce
At Line: 63

Statement: CLOSE
Unit: 61
Connected To: 03/XDATCAR
Form: Formatted
Access: Sequential
Records Read : 0
Records Written: 32

End of diagnostics

-----------------------------------------------------------------------------
One of the processes started by mpirun has exited with a nonzero exit
code. This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.

PID 10656 failed on node n2 (172.16.1.4) with exit status 1.
-----------------------------------------------------------------------------

Images: 4
OS: Linux 2.4.20-8 #1 EST 2003 i686 i686 i386 GNU/Linux
Math Library: intel MKL6.1

I have tried serveral ways to solve this problem, but failed.

Would you please give me some suggestions?
Thank you!

I have not seen this error before, and I don't really know how to fix it.

Do you only get this error when running the NEB, or has it happened with single image calculations?

Are you using the latest intel fortran compiler? We have seen several errors come and go as intel updates their compilers.

The wforce routine is not essential, it basically just empties the file buffer. We only call it in the dimer code - not in the neb. I think you can safely comment any calls to wforce to see if that helps. You could also replace the wforce function with an empty function.

Is it possibly something simple like a full disk, or reaching your disk quota, or a file permission error?

Good luck!

Thank you very much for your reply!

When I submitted another simple job to carry out NEB calculation, it have been done successfully. But some other jobs can't be done successfully.

I only encounted this error when running the NEBs. It will be OK with single image calculations.

I used the intel fortran compiler ifc7-7.1-8, not the latest one.

I have also tried to comment the wforce calls in the dimer code, but the error remains.

In addition, I also check the disk very carefully, I don't think the error was caused by disk problem or file permission.

However, when I do the same job on another type of machines,
the errors disappeared!. The compiler, math libray and OS are as follows:
Compiler: intel-iforte9-9.0-021
Math-libray: intel Cluster Math Kernal Library
Linux 2.6.14-1.1653_FC4 #1 Tue Dec 13 21:34:16 EST 2005 x86_64 x86_64 x86_64 GNU/Linux (Fedora 4)

I recommend then to download and install the latest compilers and libraries (ifort, icc, idb and mkl) from Intel. They are all available for free (for Linux) at http://www.intel.com/cd/software/produc ... 219771.htm . Installation is simple and root access is not necessary. They older version seem to be quite tricky to use, but they have been becoming progressively more reliable.