CHARMM Development Project

I am trying to compile charmm on another machine. I have successfully installed it on our other machines without any major problem using:

./ gnu xxlarge M

Previously I have downloaded the mpirun package using:

apt-get install libopenmpi-dev

After which I compiled the charmm with:

./ gnu xxlarge M

However, on this machine I am able to compile it, but I receive the following error after I try to run the simulation:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
At line 154 of file /home/paula/Software/charmm42/source/machdep/startup.src (unit = 5, file = 'stdin')
Fortran runtime error: Error closing file in OPEN statement

I am not sure if the mpirun package is causing this issue?

Thank you for your help
Possibly. You can test by installing without mpi and see if the problem is still there.

Most mpi implementations do not allow rewinding of stdin, which can occur if your charmm input file contains a goto statement. The recommended way to run charmm is NOT to use stdin redirection, but instead do the following:

(mpirun -np 4) charmm -i yourinputfile

You should also upgrade to the most recent charmm version.
Dear Lennart,

I have changed the syntax and it seems it is working fine!

Thank you
Also, make sure you are not using UNIT 5 in an OPEN statement to read a file. For technical reasons (Fortran), unit numbers 5, 6, and 7 should be avoided.
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