[CP2K-user] [CP2K:22359] Unable to run CP2K 2026.2 on computer cluster

[Edwin Helbert Aponte Angarita]

Dear All,

The computer cluster of my university uses SLURM as workload manager. 
For parallel runs, it imposes a memory usage limit per task (4GB by 
default). I am trying to run a simulation using the attached input files 
but the workload manager kills the simulation before it can even write 
an output file, I suppose because one of the mpi tasks (possibly the 
master) is using much more memory than the others (and that is allowed) 
at the beginning. SLURM is giving me the following error:

The task which had the largest memory consumption differs by 260.42% 
from the average task max memory consumption

I have tried adding TRACE and TRACE_MASTER but as I said, cp2k.psmp is 
killed before it writes an output file.

This simulation runs fine using CP2K 2024.3 on the same cluster.

I would greatly appreciate your help.

Kind regards,
Edwin.

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-------------- next part --------------
28
6WT
C          1.29500        0.80700        0.60800
C          2.41900        1.55900        0.89500
C          3.49000        1.56300        0.02000
Cl         4.90200        2.50600        0.38100
C          3.43600        0.81500       -1.14200
C          2.31200        0.06400       -1.42900
C          1.24100        0.06000       -0.55400
C          0.01600       -0.75900       -0.86700
C          0.00100       -2.01100        0.01200
Cl         0.17300       -1.53300        1.74200
Cl        -1.55700       -2.88900       -0.21700
Cl         1.37100       -3.08800       -0.45200
C         -1.21900        0.06000       -0.59400
C         -1.53400        1.12900       -1.41300
C         -2.67000        1.87700       -1.16600
C         -3.49100        1.55700       -0.10000
Cl        -4.91800        2.49600        0.20900
C         -3.17600        0.48800        0.71900
C         -2.04000       -0.26000        0.47100
H          0.46000        0.80000        1.29300
H          2.46000        2.14300        1.80300
H          4.27200        0.81800       -1.82600
H          2.26900       -0.52000       -2.33600
H          0.03300       -1.05200       -1.91600
H         -0.89200        1.37900       -2.24400
H         -2.91500        2.71200       -1.80600
H         -3.81600        0.23700        1.55100
H         -1.79600       -1.09800        1.10800
-------------- next part --------------
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT Clofenotane
  RUN_TYPE MD                 # Molecular Dynamics
&END GLOBAL
&MOTION
  &MD                         # MD parameters
    ENSEMBLE NVT
    STEPS 100000
    TIMESTEP 0.5
    TEMPERATURE 298.0
    &THERMOSTAT
      TYPE NOSE
      &NOSE
        TIMECON 100.
      &END NOSE
    &END THERMOSTAT
  &END MD

  &FREE_ENERGY                 # Section to print out the values of CVs every step
    &METADYN
      DO_HILLS .FALSE.
      &METAVAR
        SCALE 0.2
        COLVAR 1
      &END
      &METAVAR
        SCALE 0.2
        COLVAR 2
      &END
      &PRINT
        &COLVAR
          COMMON_ITERATION_LEVELS 3
          &EACH
            MD 1
          &END
        &END COLVAR
      &END PRINT
    &END METADYN
  &END FREE_ENERGY
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
   CHARGE 0
   MULTIPLICITY 1
    &QS
      METHOD PM6                  # Parametrization Method 6
      &SE
      &END SE
    &END QS
    &SCF                          # Convergence parameters for force evaluation
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 50
       &OUTER_SCF
          EPS_SCF 1.0E-7
          MAX_SCF 500
       &END
    &END SCF
    &POISSON                      # POISSON solver for non-periodic calculation
      PERIODIC NONE
      PSOLVER WAVELET
    &END
  &END DFT

  &SUBSYS
    &CELL
      ABC 20.0 20.0 20.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME 6WT_ideal.xyz
      COORDINATE xyz
    &END TOPOLOGY

    &COLVAR                    # CV definitions
      &DISTANCE
	&POINT
	  TYPE GEO_CENTER
	  ATOMS 1 2 5 6
	&END
	&POINT
	  TYPE GEO_CENTER
	  ATOMS 14 15 18 19
	&END
        POINTS 1 2
      &END
    &END COLVAR
    &COLVAR
      &RMSD
	ALIGN_FRAMES .TRUE.
	ATOMS 9 8 7 6 5 3 2 1 13 14 15 16 18 19
	SUBSET_TYPE LIST
	&FRAME
	  COORD_FILE_NAME 6WT_ideal.xyz
	&END
      &END
    &END COLVAR
  &END SUBSYS
&END FORCE_EVAL