[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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