Error While Doing Band Structure Exercise 2017

Rakesh Pandey

unread,

Apr 27, 2020, 11:48:28 AM4/27/20

to cp2k

Hello,

I been trying out this exercise, in which you can find Band Structure for a molecule but i don't know what part i am missing, an error just keep poping. Hoping anyone can help me out here.

Thank You

ERROR:

Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.

Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.

Backtrace for this error:

Backtrace for this error:
#0 0x7fb6ffdb132a
#1 0x7fb6ffdb0503
#2 0x7fb6ff42df1f
#3 0x55800a49b4f7
#4 0x5580091d9c23
#5 0x558009b3d15a
#6 0x5580099828db
#7 0x55800999101e
#8 0x5580096842f8
#9 0x5580094445f3
#10 0x558009298ab9
#11 0x558008b024ec
#12 0x558008b03d0d
#13 0x558008afec12
#14 0x558008afe39e
#0 0x7f2deeab832a
#15 0x7fb6ff410b96
#16 0x558008afe3f9
#17 0xffffffffffffffff
#1 0x7f2deeab7503
#2 0x7f2dee134f1f
#3 0x564670b5a4f7
#4 0x56466f898c23
#5 0x5646701fc15a
#6 0x5646700418db
#7 0x56467005001e
#8 0x56466fd432f8
#9 0x56466fb035f3
#10 0x56466f957ab9
#11 0x56466f1c14ec
#12 0x56466f1c2d0d
#13 0x56466f1bdc12
#14 0x56466f1bd39e
#15 0x7f2dee117b96
#16 0x56466f1bd3f9
#17 0xffffffffffffffff
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node ubuntu exited on signal 8 (Floating point exception).
--------------------------------------------------------------------------

WO3-bs.inp

WO3-bs.out

Fabian Ducry

unread,

Apr 27, 2020, 12:12:49 PM4/27/20

to cp2k

Dear Rakesh,

There could be a number of sources for this problem. We will need more information to solve it.

Did you compile cp2k yourself? If so, have you tested the the executable (https://www.cp2k.org/dev:regtesting)?

Does it work without mpi parallelization?

Best,

Fabian

Rakesh Pandey

unread,

Apr 27, 2020, 2:17:23 PM4/27/20

to cp...@googlegroups.com

Hi,

I am using CP2K 5.1. No, i didn't compile cp2k myself i downloaded it from ubuntu apt package. Yes i tried it without mpi but no luck, still got same problem.

Thank You

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7449f918-caac-4fe5-a57d-7ee869a91a38%40googlegroups.com.

--

Sincerely

Rakesh Pandey

KMC Robophysicists

KirroiMal College

University Of Delhi

Fabian Ducry

unread,

Apr 28, 2020, 2:24:30 AM4/28/20

to cp2k

cp2k 5.1 is an old version that does not run this code. You have to download a new version to be able to use k-points. Have a look here: https://www.cp2k.org/download

Best,

Fabian

Rakesh Pandey

unread,

Apr 28, 2020, 3:22:13 AM4/28/20

to cp...@googlegroups.com

Hi,

Thank you for your response i will try using latest version of cp2k and update you.

--

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e9748d52-19c8-48d4-995c-d8d5fe480f5e%40googlegroups.com.

Rakesh Pandey

unread,

Apr 28, 2020, 2:21:05 PM4/28/20

to cp...@googlegroups.com

Hi,

It worked thanks you for your help.

bs

Reply all

Reply to author

Forward

Message has been deleted