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

[Marcella Iannuzzi]

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 ???
>

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