[CP2K-user] [CP2K:21817] Facing issues related to post processing in metadynamics

Kaustubh Pathak kaustubhpathak936 at gmail.com
Wed Sep 10 07:04:26 UTC 2025


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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