[CP2K-user] [CP2K:21828] Re: Facing issues related to post processing in metadynamics

[Kaustubh Pathak]

Restart file means the normal one right or is there some other HILLS file
generated for restart.

On Thu, 11 Sept 2025, 20:30 Marcella Iannuzzi, <marci.akira at gmail.com>
wrote:

> Hi ?
>
> graph.psmp reads a cp2k restar file as input.
> Regards
> Marcella
>
> On Wednesday, September 10, 2025 at 9:06:02 AM UTC+2 kaustubh... at gmail.com
> wrote:
>
>> I am trying to construct the FES from the command available on the
>> website (graph.psmp -i HILLS -stride 10 -ndim 2 -ndw 1 2 -cp2k -
>> integrated_fes).
>> But I am getting this error
>> [mii] Please select a module to run graph.psmp:
>>        MODULE      PARENT(S)
>>     1  cp2k/2023.1 StdEnv/2023 gcc/12.3 openmpi/4.1.5
>>     2  cp2k/9.1    StdEnv/2020 intel/2020.1.217 openmpi/4.0.3
>>     3  cp2k/8.2    StdEnv/2020 intel/2020.1.217 openmpi/4.0.3
>>     4  cp2k/9.1    StdEnv/2020 gcc/9.3.0 openmpi/4.0.3
>>     5  cp2k/8.2    StdEnv/2020 gcc/9.3.0 openmpi/4.0.3
>> Make a selection (1-5, q aborts) [1]: 1
>> [mii] loading StdEnv/2023 gcc/12.3 openmpi/4.1.5 cp2k/2023.1 ...
>>
>> **********************************************************************
>> FES|  Parsing file:   <HILLS>
>>
>>  Pattern: &METADYN not found in input file!
>>  ABORT in metadyn_tools/graph_utils.F:207 Search failed!
>>
>> Program received signal SIGABRT: Process abort signal.
>>
>> Backtrace for this error:
>> #0  0x7fe683821b42 in ???
>> #1  0x7fe683820c35 in ???
>> #2  0x7fe679c6378f in ???
>> #3  0x7fe679cb17ac in ???
>> #4  0x7fe679c636f1 in ???
>> #5  0x7fe679c4d4b1 in ???
>> #6  0x517524 in ???
>> #7  0x517569 in ???
>> #8  0x4183a1 in ???
>> #9  0x408832 in ???
>> #10  0x4023fe in ???
>> #11  0x7fe679c4e949 in ???
>> #12  0x7fe679c4ea04 in ???
>> #13  0x402430 in ???
>> #14  0xffffffffffffffff in ???
>>
> --
> 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+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/7f7f2085-c804-4b30-882f-360b5e593f05n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/7f7f2085-c804-4b30-882f-360b5e593f05n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
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+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4Wj58A9pxn%3Dr7KN%2BoO2x4eukWd_amr6G%2BPkcrUJ-COp_A%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250911/b61ea434/attachment-0001.htm>