Facing issues related to post processing in metadynamics

[Kaustubh Pathak]

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 ???

[Marcella Iannuzzi]

Hi ?

graph.psmp reads a cp2k restar file as input.

Regards

Marcella

[Kaustubh Pathak]

Restart file means the normal one right or is there some other HILLS file generated for restart.

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[Kaustubh Pathak]

I am getting this error while processing .restart file 

[oju...@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 ???

[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

[Kaustubh Pathak]

Thanks. It worked just one more doubt even after keeping low WW value of 0.0002 the methane molecule is breaking in 2.5 ps but for well tempered we need long runs so how to address this problem. Due to this I am getting low activation barriers than what we expect for methane.

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