CP2K Hangs

[mk3... at nyu.edu]

Hi users and developers,

This is my first project using CP2K, so I'm sorry in advance if some of the 
things I say might be wrong.

I am currently trying to generate a trajectory for a simulation of 
diacetone diperoxide (DADP) using a NPT ensemble. I am attaching the input 
file, and the submit script below.

The HPC that I am using has a CP2K module. I performed a wave-function 
optimization, geometry optimization, cell optimization, and a NVE ensemble 
calculation all using the module. However, now that I am running the NPT 
calculation using the module it seems to hang. It reads in all the 
parameters from a previous restart file, it starts to initiate the process 
but gets stuck in the SCF optimization routine. It doesn't print an error 
message, it just stays at that position until the wall time comes along and 
kills the process. Sometimes it completes a lot of SCF optimization steps, 
sometimes it gets through none.

What I've done so far to try to remedy the problem is that I've tried 
compiling CP2K myself and running the calculation using that executable 
instead of the module. I've had a bit more success with my own compiled 
executable, but even with that it sometimes hangs. The system 
administrators responsible for the HPC checked the binaries and said that 
everything was fine.

Has anyone else had an issue similar to this?

Best,
Manav Kumar

I will attach my input file, output file, and submit script below so that 
you can see what I have been doing.
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