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Dear Matt,<br>
<div class="moz-forward-container"> <br>
I can hardly scale the dimension of the cell as it is a crystal
with 8 protein units (space group 96). The crystal has been tested
and relaxed with a classical model to remove bad contacts with
water molecules. As for the large cutoff, I don't know what you
mean by that. Even for smaller systems (280 atoms), applying the
methodology described in the howtos, I have a hard time
identifying a satisfactory combination of cutoff and rel_cutoff
providing good accuracy and convergence around these values (I
mean by convergence that, by slightly changing one or the other
cutoff, the accuracy remains the same). I usually find that very
high values for the cutoff are necessary. In fact, in the present
context I feel it is actually quite small but I need the system to
run first before I can optimize them anyway.<br>
<br>
Regards,<br>
Pierre<br>
 <br>
<div class="moz-cite-prefix">On 21/01/2020 10:23, Matt W wrote:<br>
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<blockquote type="cite"
cite="mid:93fb0100-2a7d-4a...@googlegroups.com">
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charset=UTF-8">
<div dir="ltr">Your large cutoff and huge cell have probably
never been tested fully. Try running with just a single atom
in the cell and see what happens, maybe scale the cell
dimensions to see where it breaks.Â
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<div>Matt<br>
<br>
On Monday, January 20, 2020 at 9:00:07 AM UTC, Pierre Cazade
wrote:
<blockquote class="gmail_quote" style="margin:
0;margin-left: 0.8ex;border-left: 1px #ccc
solid;padding-left: 1ex;">Hi Tiziano, <br>
<br>
My bad. Please find below the most recent error message I
got: <br>
<br>
  ****************************<wbr>******************************<wbr>*********************
<br>
  * ___ * <br>
  * / \ * <br>
  * [ABORT] * <br>
  * \___/                         <wbr>   CPASSERT <br>
failed                        <wbr> * <br>
  * | * <br>
  * O/| * <br>
  * /| | * <br>
  * / \ pw/pw_grids.F:853 * <br>
  ****************************<wbr>******************************<wbr>*********************
<br>
<br>
<br>
  ===== Routine Calling Stack ===== <br>
<br>
            8 pw_grid_distribute <br>
            7 pw_grid_setup_internal <br>
            6 pw_grid_setup <br>
            5 pw_env_rebuild <br>
            4 qs_env_rebuild_pw_env <br>
            3 qs_env_setup <br>
            2 qs_init_subsys <br>
            1 CP2K <br>
<br>
I tried to change the values of the CUTOFF and REL_CUTOFF,
as well as <br>
the values of EPS_DEFAULT and EPS_PGF_ORB. I tried the
SZV and DZVP <br>
MOLOPT-SR basis sets. I also changed NGRIDS from 4 to 6.
Nothing seems <br>
to get me through. I am looking forward to you insight. <br>
<br>
Regards, <br>
Pierre <br>
<br>
On 20/01/2020 08:04, Tiziano Müller wrote: <br>
> Hi Pierre, <br>
> <br>
> I haven't looked at your input (yet), but it is
always helpful to also <br>
> post the exact error message: CPASSERT usually shows
at which source <br>
> code line the error occurred, which helps to pinpoint
the problem. <br>
> <br>
> Best regards, <br>
> Tiziano <br>
> <br>
> On 17.01.20 18:08, Pierre-André Cazade wrote: <br>
>> Dear CP2K users, <br>
>> <br>
>> I am trying to run an energy calculation for a
120680 atom biological <br>
>> system. I run this on a node with almost 2TB of
RAM. I tried with and <br>
>> without LS_SCF and I always get a CPASSERT
failure despite all the <br>
>> tweeting of the threshold I may try. Could anyone
point what is wrong <br>
>> in my system and what I need to address to make
it work. Please find <br>
>> my input file at the following link: <br>
>> <br>
>> <a
href="https://drive.google.com/open?id=1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR"
target="_blank" rel="nofollow"
onmousedown="this.href='https://drive.google.com/open?id\x3d1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR';return
true;"
onclick="this.href='https://drive.google.com/open?id\x3d1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR';return
true;" moz-do-not-send="true">https://drive.google.com/open?<wbr>id=1ibpjZuupTjNBCUAoSDQKEbh-v-<wbr>YxqSCR</a>
<br>
>> <br>
>> Regards, <br>
>> Pierre <br>
>> <br>
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> <br>
<br>
-- <br>
Dr Pierre Cazade, PhD <br>
AD3-023, Bernal Institute, <br>
University of Limerick, <br>
Plassey Park Road, <br>
Castletroy, co. Limerick, <br>
Ireland <br>
<br>
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<pre class="moz-signature" cols="72">--
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland</pre>
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