[gmx-users] Gromacs 2018.3 Exceeding Memory Issue

[Mark Abraham]

Hi,

On Tue, Nov 27, 2018 at 4:31 AM Peiyin Lee <peiyinlee329 at gmail.com> wrote:

> Hi, all GROMACS users,
>
>    I am trying to run jobs with Gromacs 2018.3 version and constantly got a
> memory exceeding error. The system I ran is an all-atom system with 21073
> atoms. The largest file that is estimated to be generated is around 5.8 GB.
>

Estimate sizes of disk files don't matter here.


> My jobs got constantly killed after running for only around 15 minutes and
> got an error message like this: "slurmstepd: error: Job 12381762 exceeded
> memory limit (123122052 > 122880000), being killed". I have tried using a
>

128MB is pretty tiny these days - no compute node will have less than 1GB
physical memory, so I suggest to ask for that.

GROMACS should never leak memory as the simulation progresses - if you
think you are seeing that (e.g. with slightly larger memory limit, slurm
interrupts a bit later) then we would like to see a bug report at
https://redmine.gromacs.org


> larger memory specification (12GB/core) but it would take too long to wait
> and I don't think my job really uses that many memories. I have attached my
> .mdp file as below:
> "title = NVT Production Run for Trpzip4 in pure H2O
>
> define =        ; position restrain the protein
>
> ; Run parameters
>
> integrator = md ; leap-frog integrator
>
> nsteps = 50000000 ; 0.002 * 50000 = 100000 ps (100 ns)
>
> dt     = 0.002 ; 2 fs
>
> ; Output control
>
> nstenergy = 10000 ; save energies every 20 ps
>
> nstlog = 10000 ; update log file every 20 ps
>
> nstxout-compressed = 10000      ; 20ps
>
> compressed-x-precision = 200   ; 0.05
>
> compressed-x-grps       = System
>
> ; Bond parameters
>
> continuation = yes     ; Restarting after NVT
>
> constraint_algorithm = lincs ; holonomic constraints
>
> constraints = all-bonds         ; all bonds (even heavy atom-H bonds)
> constrained
>
> lincs_iter = 1             ; accuracy of LINCS
>
> lincs_order = 4             ; also related to accuracy
>
> ; Neighborsearching
>
> ns_type = grid ; search neighboring grid cels
>
> nstlist = 5     ; 10 fs
>
> rlist = 1.2 ; short-range neighborlist cutoff (in nm)
>
> rcoulomb = 1.2 ; short-range electrostatic cutoff (in nm)
>
> rvdw = 1.2 ; short-range van der Waals cutoff (in nm)
>
> ; Electrostatics
>
> coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics
>
> pme_order = 4     ; cubic interpolation
>
> fourierspacing = 0.16 ; grid spacing for FFT
>
> ; Temperature coupling is on
>
> tcoupl = V-rescale         ; More accurate thermostat
>
> tc-grps = Protein SOL NA        ; 2 coupling groups - more accurate
>

Off topic, but it is not good practice to couple ions separately. Did you
perhaps follow some tutorial that we can ask the author to fix?


> tau_t = 0.5 0.5 0.5        ; time constant, in ps
>
> ref_t = 400 400  400     ; reference temperature, one for each group, in K
>
> ; Pressure coupling is on
>
> pcoupl = No      ; Pressure coupling on in NPT
>
> pcoupltype = isotropic     ; uniform scaling of x-y box vectors,
> independent z
>
> tau_p = 5.0         ; time constant, in ps
>
> ref_p = 1.0         ; reference pressure, x-y, z (in bar)
>
> compressibility = 4.5e-5 ; isothermal compressibility, bar^-1
>
> ; Periodic boundary conditions
>
> pbc     = xyz ; 3-D PBC
>
> ; Dispersion correction
>
> DispCorr = EnerPres ; account for cut-off vdW scheme
>
> ; Velocity generation
> gen_vel = no ; Velocity generation is off"
> and the command I used to run was "mpirun -np 80 gmx_mpi mdrun -npme 16
> -noappend -s md.tpr -c md.gro -e md.edr -x md.xtc -cpi md.cpt -cpo md.cpt
> -g md.log".


Looks fine. I encourage everybody to use the default file names, and
organize their projects into natural groups for the infrastructure, like
directories. Renaming them doesn't add value and makes your life more
complicated when you're doing restarts.

Mark


> This is my first time posting so please excuse anything that's
> unclear. I will try to clarify if needed. Any help is greatly appreciated!
>
> Regards,
> Peiyin Lee
> --
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