<div dir="ltr">Hi Luca,<br><br>I checked my PSF file and I have corrected all errors.<br>Currently I'm optimizing my system and all seems to work,<br>I had also errors in angle definition :)<br><br>Thanks for help for Luca and Teo<br><br>Best regards,<br>Pawel Wityk <br><br><br><br><br><br><br>W dniu czwartek, 19 lutego 2015 12:39:46 UTC+1 użytkownik Luca napisał:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Pavel,
<br>it seems that in your psf file there are many errors.
<br>
<br>For example, starting from atoms 31301 the residue definition is lost:
<br> 31299 C 1000 SOL OW OW -0.834000 16.0000 0
<br> 31300 C 1000 SOL HW1 HW 0.417000 1.0080 0
<br> 31301 C 1000 SOL HW2 HW 0.417000 1.0080 0
<br> 31302 C 1000 SOL OW OW -0.834000 16.0000 0
<br> 31303 C 1000 SOL HW1 HW 0.417000 1.0080 0
<br> 31304 C 1000 SOL HW2 HW 0.417000 1.0080 0
<br>It should be:
<br> 31299 C 1000 SOL OW OW -0.834000 16.0000 0
<br> 31300 C 1000 SOL HW1 HW 0.417000 1.0080 0
<br> 31301 C 1000 SOL HW2 HW 0.417000 1.0080 0
<br> 31302 C 1001 SOL OW OW -0.834000 16.0000 0
<br> 31303 C 1001 SOL HW1 HW 0.417000 1.0080 0
<br> 31304 C 1001 SOL HW2 HW 0.417000 1.0080 0
<br>And so on.
<br>
<br>At this moment, you are providing a wrong psf file, so, what can you
<br>expect from cp2k?
<br>
<br>Luca
<br>
<br>
<br>
<br>
<br>On Wed, 2015-02-18 at 10:56 -0800, Pawel Wityk wrote:
<br>> Dear cp2k users,
<br>>
<br>> I'm starting my QM/MM calculation, I have .psf file *.pdb file for my
<br>> whole system,
<br>> the number of groups is larger than 9999 (due to water residues). I
<br>> think that I have problem with this high amount of water residues,
<br>> while starting cp2k run.
<br>> My input file is very small and designed to testing *.psf files.
<br>>
<br>>
<br>> Error message:
<br>>
<br>> *****************************<wbr>******************************<wbr>***************
<br>> *** 19:38:25 ERRORL2 in
<br>> ***
<br>> *** topology_connectivity_util:<wbr>topology_connectivity_pack processor 0
<br>> ***
<br>> *** err=-300 condition FAILED at line 651
<br>> ***
<br>> *****************************<wbr>******************************<wbr>***************
<br>>
<br>>
<br>> ===== Routine Calling Stack =====
<br>>
<br>> 7 topology_connectivity_pack_11
<br>> 6 topology_connectivity_pack
<br>> 5 topology_control
<br>> 4 fist_init
<br>> 3 fist_create_force_env
<br>> 2 qmmm_create_force_env_low
<br>> 1 CP2K
<br>>
<br>>
<br>> Please, If anyone could help me I will be glad,
<br>> I was trying to do some changes in files but I failed and I am
<br>> currently stuck.
<br>>
<br>>
<br>>
<br>> My input files, are attached below:
<br>>
<br>>
<br>> Best regards,
<br>> Pawel Wityk
<br>> University of Gdansk
<br>>
<br>>
<br>>
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<br></blockquote></div>