error in reweight procedure

[gekbuccella]

Dear users,
I'm trying to do a reweight of my metaD to assess convergence of FES profile. I followed the procedure described in
[https://www.plumed.org/doc-v2.9/user-doc/html/advanced-methods.html#advanced-methods-ex-3]

When I run the command:
plumed driver --ixyz geo_end.xyz --plumed plumed_reweight.dat --kt 1.8

I get the following error message:

---

PLUMED: PLUMED is starting
PLUMED: Version: 2.9.0 (git: Unknown) compiled on May 25 2023 at 11:36:13
PLUMED: Please cite these papers when using PLUMED [1][2]
PLUMED: For further information see the PLUMED web page at http://www.plumed.org
PLUMED: Root: /home/TTD/.conda/envs/dftbplus23.1-nompi/lib/plumed
PLUMED: For installed feature, see /home/TTD/.conda/envs/dftbplus23.1-nompi/lib/plumed/src/config/config.txt
PLUMED: Molecular dynamics engine: driver
PLUMED: Precision of reals: 8
PLUMED: Running over 1 node
PLUMED: Number of threads: 1
PLUMED: Cache line size: 512
PLUMED: Number of atoms: 344
PLUMED: File suffix:
PLUMED: FILE: plumed_reweight.dat
PLUMED: Action RESTART
PLUMED: with label @0
PLUMED: MD code didn't require restart
PLUMED: Switching on restart
PLUMED: Restarting simulation: files will be appended
PLUMED: Action UNITS
PLUMED: with label @1
PLUMED: length: A = 0.1 nm
PLUMED: energy: kj/mol
PLUMED: time: ps
PLUMED: charge: e
PLUMED: mass: amu
PLUMED: using physical units
PLUMED: inside PLUMED, Boltzmann constant is 0.00831446
PLUMED: Action FLUSH
PLUMED: with label @2
PLUMED: with stride 10
PLUMED: Action DISTANCE
PLUMED: with label d_C_319-C_318
PLUMED: between atoms 319 318
PLUMED: using periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED: with label d_C_319-C_328
PLUMED: between atoms 319 328
PLUMED: using periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED: with label d_C_319-C_325
PLUMED: between atoms 319 325
PLUMED: using periodic boundary conditions
PLUMED: Action METAD
PLUMED: with label metad
PLUMED: with arguments d_C_319-C_328
PLUMED: added component to this action: metad.bias
PLUMED: Gaussian width 0.200000 Gaussian height 0.000000
PLUMED: Gaussian deposition pace 10000
PLUMED: Gaussian file HILLS
PLUMED: Well-Tempered Bias Factor 40.000000
PLUMED: Hills relaxation time (tau) inf
PLUMED: KbT 2.910062
PLUMED: Grid min 0.0
PLUMED: Grid max 10.0
PLUMED: Grid bin 1000
PLUMED: Grid uses spline interpolation
PLUMED: added component to this action: metad.rbias
PLUMED: added component to this action: metad.rct
PLUMED: The c(t) reweighting factor will be calculated every 1 hills
PLUMED: Restarting from HILLS: 200 Gaussians read
PLUMED: Bibliography [3][4][5]
PLUMED: Action PRINT
PLUMED: with label @7
PLUMED: with stride 1
PLUMED: with arguments d_C_319-C_318 d_C_319-C_328 d_C_319-C_325
PLUMED: on file colvar-rew.data
PLUMED: with format %f
PLUMED: END FILE: plumed_reweight.dat
PLUMED: Timestep: 1.000000
PLUMED: KbT: 1.700000
PLUMED: Relevant bibliography:
PLUMED: [1] The PLUMED consortium, Nat. Methods 16, 670 (2019)
PLUMED: [2] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014)
PLUMED: [3] Laio and Parrinello, PNAS 99, 12562 (2002)
PLUMED: [4] Barducci, Bussi, and Parrinello, Phys. Rev. Lett. 100, 020603 (2008)
PLUMED: [5] Pratyush and Parrinello, J. Phys. Chem. B, 119, 736 (2015)
PLUMED: Please read and cite where appropriate!
PLUMED: Finished setup
PLUMED:
PLUMED: ################################################################################
PLUMED:
PLUMED: (tools/Grid.cpp:168) PLMD::GridBase::index_t PLMD::GridBase::getIndex(const std::vector&) const
PLUMED: Looking for a value outside the grid along the 0 dimension (arg name: d_C_319-C_328)
PLUMED:
PLUMED: The above exception was the direct cause of the following exception:
PLUMED:
PLUMED: (core/PlumedMain.cpp:971) void PLMD::PlumedMain::justCalculate()
PLUMED: An error happened while calculating metad
PLUMED: ################################################################################
PLUMED: Cycles Total Average Minimum Maximum
PLUMED: 1 0.263972 0.263972 0.263972 0.263972
PLUMED: 1 Prepare dependencies 1 0.000004 0.000004 0.000004 0.000004
PLUMED: 2 Sharing data 1 0.000055 0.000055 0.000055 0.000055
PLUMED: 3 Waiting for data 1 0.000003 0.000003 0.000003 0.000003
PLUMED: 4 Calculating (forward loop) 1 0.181019 0.181019 0.181019 0.181019
terminate called after throwing an instance of 'PLMD::Plumed::ExceptionError'
what():
(tools/Grid.cpp:168) PLMD::GridBase::index_t PLMD::GridBase::getIndex(const std::vector&) const
Looking for a value outside the grid along the 0 dimension (arg name: d_C_319-C_328)

The above exception was the direct cause of the following exception:

(core/PlumedMain.cpp:971) void PLMD::PlumedMain::justCalculate()
An error happened while calculating metad
Aborted

---

It seems like this is complaining that the biased distance exceeds the grid limits, but actually this is untrue (see colvar.data). I really don't understand what could be the problem. I tought that this could be caused by the fact that I didn't include metad.* in PRINT action in plumed .dat, but I tried with a past simulation in which I did and found the same issue.
Please find attached the list of files needed to replicate, except for the trajectory file (geo_end.xyz), which is too heavy to be posted here. I can however share it through other channels if needed.

Thank you in advance for any kind of help
Best
Giacomo
files.zip