[CP2K:6405] Re: CP2K Hangs

Jen-Chang Chen jencha... at gmail.com
Fri Apr 24 21:56:30 UTC 2015

Could you provide us your software environment? Are you using mvapich2 as
MPI? I will suggest you follow the CP2K manual and choose Gfortran/Gnu
compiler, Netlib Math library and Openmpi as the reference software stack.


On Sat, Apr 25, 2015 at 5:08 AM, Manav Kumar <mk3... at nyu.edu> wrote:

> Hi Matt,
> Thank you for your response!
> I'm sorry I mis-spoke earlier, I meant to say that NVT not NVE that's my
> mistake. When I ran NVT with CP2K module it worked fine.
> I ran a cell optimization using the CP2K module, and it went through fine.
> I have talked to some of the other members in my group, and they mentioned
> that it is possible that when I am running the simulation on multiple nodes
> that one of them is faulty and therefore causing the calculations to hang.
> However, it seems like the probability of me hitting the same faulty node
> every time I submit a job seems highly unlikely. Also, if this was the case
> then wouldn't the jobs that I submit using my own compiled version of CP2K
> also hang?
> When you said that the it was a problem with the cell size, what did you
> mean exactly?
> Best,
> Manav Kumar
> On Friday, April 24, 2015 at 11:51:29 AM UTC-4, Matt W wrote:
>> Hi,
>> nothing is obviously wrong with your input that I can see. Maybe (i)
>> problem with the executable (ii) problem with cell size.
>> To start debugging -
>> You say you can run NVE - can you run NVT as you've got it set up?
>> Can you run a cell optimization, maybe just a few steps, to check that
>> the stress tensor/cell volume change is working OK.
>> Matt
>> On Friday, April 24, 2015 at 12:52:48 PM UTC+1, Manav Kumar wrote:
>>> 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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