Thanks for your help!<div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 5, 2024 at 5:02:57 AM UTC-5 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you can find information on the truncation radius in the original paper by M. Guidon et al. You can also make some tests yourself. I would say as a rule of thumb: 4.5 A is in the lower range of acceptable values, 6 A and above is usually save. Half the box length is another important value (see discussion in the paper). regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Zac Smith <<a href data-email-masked rel="nofollow">qingxi...@gmail.com</a>> Sent: Tuesday, March 5, 2024 4:26 AM To: cp2k Subject: Re: [CP2K:19996] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Dear Jürg, Thank you for the suggestion.The modification to increase the truncation radius to 4 A worked, and the calculations started running. Can you tell me how to determine the increase of the truncation radius to 4 A? Have a good day Zac On Monday, March 4, 2024 at 5:45:25 AM UTC-5 Jürg Hutter wrote: Hi your input runs on my system (48 cores, 256 GB memory). The only change I did was to increase the truncation radius to 4 A. I have some concerns on your system. It seems you have degenerate orbitals and probably degenerate excited states. A geometry optimization might need special care for these states. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Zac Smith <<a href data-email-masked rel="nofollow">qingxi...@gmail.com</a>> Sent: Monday, March 4, 2024 4:02 AM To: cp2k Subject: [CP2K:19986] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Dear Frederick, I've attached the input, output files for your reference. BN__PBE.wfn is a first guess to facilitate accelerated PBE0 calculations. Have a good day Zac On Sunday, March 3, 2024 at 12:48:35 PM UTC-5 Frederick Stein wrote: Dear Zac, without providing your CP2K input file "BN.inp" and the respective output file (not the Slurm input/output files), we can only guess. Depending on the size of your system, you might be running out of memory in which case you need a larger number of compute nodes or less MPI ranks per node while increasing the number of OpenMP threads appropriately. It could also be a bug which we can only identify if you provide the CP2K input and output files. Best, Frederick Zac Smith schrieb am Sonntag, 3. März 2024 um 06:06:08 UTC+1: Dear CP2K Community. I'm running a job to optimize the calculation of excited states of a periodic system and I encountered this error Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Do you have any suggestions for changes to avoid this error? I am attaching the submitted submit file and slurm.out file for your reference. Thanks. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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