[CP2K-user] [CP2K:21829] Re: Facing issues related to post processing in metadynamics

[Kaustubh Pathak]

*I am getting this error while processing .restart file *
[ojus001 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 <kaustubhpathak936 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.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 ???
>>>
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>>
>

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