[CP2K-user] [CP2K:21830] Re: Facing issues related to post processing in metadynamics

[Mawuli]

Hi,

This is how i ran and works for me. I'm assuming sys-1 is your restart 
file. 

graph.psmp -cp2k -file sys-1 -stride 10 -ndim 2 -ndw 1 2 -out 
-integrated-fes


On Thursday, September 11, 2025 at 12:59:36 PM UTC-4 Kaustubh Pathak wrote:

> *I am getting this error while processing .restart file *
> [oju... at l5.nibi MetaMo_1a]$ graph.psmp -i sys-1 -stride 10 -ndim 2 -ndw 1 
> 2 -cp2k -integrated_fes
>
> [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>
>
>  ABORT in common/cp_files.F:396 The specified OLD file <HILLS> cannot be 
> opened. It does not exist. Data directory path: /cvmfs/
> soft.computecanada.ca/easybuild/software/2023/x86-64-v4/MPI/gcc12/openmpi4/cp2k/2023.1/data
>
>
> Program received signal SIGABRT: Process abort signal.
>
> Backtrace for this error:
> #0  0x7f8343221b42 in ???
> #1  0x7f8343220c35 in ???
> #2  0x7f833966378f in ???
> #3  0x7f83396b17ac in ???
> #4  0x7f83396636f1 in ???
> #5  0x7f833964d4b1 in ???
>
> #6  0x517524 in ???
> #7  0x517569 in ???
> #8  0x41c6f1 in ???
> #9  0x404a95 in ???
> #10  0x4023fe in ???
> #11  0x7f833964e949 in ???
> #12  0x7f833964ea04 in ???
>
> #13  0x402430 in ???
> #14  0xffffffffffffffff in ???
>
> On Thu, 11 Sept 2025 at 20:58, Kaustubh Pathak <kaustubh... at gmail.com> 
> wrote:
>
>> 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... 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 ???
>>>>
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>>

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