[CP2K-user] [CP2K:12582] Re: Problem when calculate slab model, the memory usage is increased and finally it stops

[Lucas Lodeiro]

I have the same problem a year ago. I can fix it changing the compiler.
First, I use the new intel compiler, and with an older intel compiler the
problem  disappear.
But, in my case the memory increase problem was in each calculation, regardless
of the calculation nature.

regards


El sáb., 30 nov. 2019 a las 11:47, Бранислав Миловановић (<
dr.bra... at gmail.com>) escribió:

> Dear Ke, Developers,
>
> I have the same problem with increasing memory usage over time, with the
> following input used:
>
> &GLOBAL
>   PROJECT Na+_G_quad_wannier
>   RUN_TYPE MD
>   PRINT_LEVEL LOW
>   PREFERRED_FFT_LIBRARY FFTSG
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     BASIS_SET_FILE_NAME
> /home/branislavm/Projects/Programs/Potentials/BASIS_SET
>     POTENTIAL_FILE_NAME
> /home/branislavm/Projects/Programs/Potentials/GTH_POTENTIALS
>     CHARGE 1
>     &MGRID
>       CUTOFF 320
>       REL_CUTOFF 50
>       NGRIDS 4
>     &END MGRID
>     &QS
>       METHOD GPW
>       EPS_DEFAULT 1.0E-12
>     &END QS
>     &SCF
>       MAX_SCF 100
>       EPS_SCF 5.0E-7
>       SCF_GUESS RESTART
>       &OT ON
>         MINIMIZER DIIS
>         N_DIIS 7
>         PRECONDITIONER FULL_ALL
>         ENERGY_GAP 0.001
>       &END OT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>           TYPE DFTD3
>           PARAMETER_FILE_NAME
> /home/branislavm/Projects/Programs/Potentials/dftd3.dat
>           REFERENCE_FUNCTIONAL BLYP
>         &END PAIR_POTENTIAL
>       &END VDW_POTENTIAL
>       &XC_GRID
>         XC_SMOOTH_RHO NN10
>         XC_DERIV SPLINE2_SMOOTH
>       &END XC_GRID
>     &END XC
>     &LOCALIZE
>       METHOD JACOBI
>       MAX_ITER 10000
>       &PRINT
>         &WANNIER_CENTERS
>           IONS+CENTERS
>           FILENAME =WANNIER_CENTERS.xyz
>           &EACH
>             MD 1
>           &END
>         &END WANNIER_CENTERS
>       &END PRINT
>     &END LOCALIZE
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 25.0 25.0 25.0
>       PERIODIC NONE
>     &END CELL
>     &COORD
>   N        10.4441985755        7.2694831234       12.5073686365
>   C        11.7536307003        7.7158627265       12.7113477991
>   C        12.7183618726        6.7163785851       12.3377997831
> *   .**                     .**                              .**
>                     .*
> *   .**                     .**                              .**
>                     .*
> *   .                     .**                              .**
>                   .*
>  Na        12.4370558895       12.2824472182       12.9521881866
>     &END COORD
>     &KIND H
>       BASIS_SET DZVP-GTH-BLYP
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-GTH-BLYP
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>      &KIND C
>       BASIS_SET DZVP-GTH-BLYP
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>     &KIND N
>       BASIS_SET DZVP-GTH-BLYP
>       POTENTIAL GTH-BLYP-q5
>     &END KIND
>     &KIND Na
>       BASIS_SET DZVP-GTH-BLYP
>       POTENTIAL GTH-BLYP-q9
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
> &MOTION
>   &MD
>     ENSEMBLE REFTRAJ
>     STEPS 20000
>     &REFTRAJ
>       EVAL_ENERGY_FORCES
>       TRAJ_FILE_NAME REFTRAJ.xyz
>     &END REFTRAJ
>   &END MD
>   &PRINT
>     &RESTART
>       ADD_LAST NUMERIC
>       &EACH
>         MD 500
>       &END
>     &END RESTART
>   &END PRINT
> &END MOTION
>
> I run:
>
> CP2K version 5.1
> SVN source code revision svn:18091
> cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5
> libint_max_am=6
>
> on the machine with:
>
> AMD Ryzen Threadripper 1950X 16-Core Processor
> G.skill DDR4 2x16GB 3200MHz RipJaws V CL15, F4-3200C15D-32GVK
>
> When I used older cp2k version (2.5.1) I never had similar problems.
>
> Best,
> Branislav
>
> среда, 30. октобар 2019. 10.08.34 UTC+1, Ke Zhou је написао/ла:
>>
>> Dear Developers,
>>
>> I have ask the questions of increasing memory usage for several times.
>> Now I can calculate bulk system without stoping.
>>
>> But now I found the *memory usage for cp2k is increased with time (*for both
>> of version 5.1 and 6.1*)*during running when I calculate the *slab-model
>> system (water in 2D channel )* . Finally,  it stops when the usage reach
>> the upper bound. I also tried cp2k 5.1 and had same problem. *But I run
>> it in our old cluster which is 2.5.1 version, it works well.*
>>
>> However, I run one of the example in CP2K package, H2O-64.inp (path:
>> ./test/QS/benchmark), which is bulk water system, using both 6.1 and 5.1,
>> it runs well.
>>
>> Can you help me?
>> Is the problem from compile (may be some libs) or the input file?
>>
>> ########## my input file,  the memory usage for cp2k is increased with
>> time ##################
>>
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