[CP2K-user] [CP2K:14997] QM geometry optimisation on a Transition Metal (Fe2+)

[salo...@gmail.com]

Thanks a lot Juerg, 

It was a memory problem indeed. I have reduced the BOX and the CUTOFF and 
it seems to work. 


Salome

On Wednesday, 24 March 2021 at 15:07:46 UTC+1 jgh wrote:

> Hi
>
> there are several parts of your input that can be improved, but
> for a system of your size:
> Box 40 40 40 Angstrom with CUTOFF 200
> 1000 basis function
> you need approx. 20 GBytes of memory.
>
> So my guess is still lack of memory.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "salo... at gmail.com" 
> Sent by: c... at googlegroups.com
> Date: 03/24/2021 02:44PM
> Subject: Re: [CP2K:14997] QM geometry optimisation on a Transition Metal 
> (Fe2+)
>
> Dear Juerg, 
>
> It shouldn't crash unless I used >3900MB. I'll try to increase the memory 
> when submitting the job.
> Sorry, about the files. I cannot attach the files I have copied them to 
> this email. 
>
> Thanks a lot!
>
> This is the input file: 
> &GLOBAL
> PROJECT AMT
> RUN_TYPE GEO_OPT
> PRINT_LEVEL LOW
> &END GLOBAL
>
>
> &FORCE_EVAL
> METHOD QS
> &SUBSYS
> &CELL
> ABC 40 40 40
> &END CELL
> &COORD
> C -6.42000 2.27900 47.86600
> ...
> &END COORD
> &KIND H
> BASIS_SET DZVP-GTH-PADE
> POTENTIAL GTH-PADE-q1
> &END KIND
> &KIND C
> BASIS_SET DZVP-GTH-PADE
> POTENTIAL GTH-PADE-q4
> &END KIND
> &KIND N
> BASIS_SET DZVP-GTH-PADE
> POTENTIAL GTH-PADE-q5
> &END KIND
> &KIND O
> BASIS_SET DZVP-GTH-PADE
> POTENTIAL GTH-PADE-q6
> &END KIND
> &KIND Fe
> BASIS_SET DZV-GTH-PADE
> POTENTIAL GTH-PADE-q16
> &END KIND
>
>
>
>
> &END SUBSYS
> &DFT
> CHARGE -2
> BASIS_SET_FILE_NAME ./BASIS_SET
> POTENTIAL_FILE_NAME ./POTENTIAL
> &QS
> EPS_DEFAULT 1.0E-7
> &END QS
> &MGRID
> CUTOFF 200
> NGRIDS 4
> REL_CUTOFF 30
> &END MGRID
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-05
> MAX_SCF 200
> &DIAGONALIZATION T
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &MIXING T
> ALPHA 0.5
> METHOD PULAY_MIXING
> NPULAY 5
> &END MIXING
> &PRINT
> &RESTART OFF
> &END RESTART
> &END PRINT
> &END SCF
> &XC
> &XC_FUNCTIONAL PADE
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &END FORCE_EVAL
> &MOTION
> &GEO_OPT
> TYPE MINIMIZATION
> MAX_DR 1.0E-03
> MAX_FORCE 1.0E-03
> RMS_DR 1.0E-03
> RMS_FORCE 1.0E-03
> MAX_ITER 200
> OPTIMIZER CG
> &CG
> MAX_STEEP_STEPS 0
> RESTART_LIMIT 9.0E-01
> &END CG
> &END GEO_OPT
> &CONSTRAINT
> &FIXED_ATOMS
> COMPONENTS_TO_FIX XYZ
> LIST 1
> &END FIXED_ATOMS
> &END CONSTRAINT
> &END MOTION
>
> And this is the output I get: 
>
> DBCSR| Multiplication driver BLAS
> DBCSR| Multrec recursion limit 512
> DBCSR| Multiplication stack size 1000
> DBCSR| Maximum elements for images UNLIMITED
> DBCSR| Multiplicative factor virtual images 1
> DBCSR| Multiplication size stacks 3
> DBCSR| Number of 3D layers SINGLE
> DBCSR| Use MPI memory allocation T
> DBCSR| Use RMA algorithm F
> DBCSR| Use Communication thread T
> DBCSR| Communication thread load 87
>
>
>
>
> **** **** ****** ** PROGRAM STARTED AT 2021-03-24 14:18:50.840
> ***** ** *** *** ** PROGRAM STARTED ON pirineus29
> ** **** ****** PROGRAM STARTED BY ubafar01
> ***** ** ** ** ** PROGRAM PROCESS ID 35914
> **** ** ******* ** PROGRAM STARTED IN /tmp/ubafar01/1736286
>
>
> CP2K| version string: CP2K version 7.0 (Development Version)
> CP2K| source code revision number:
> CP2K| cp2kflags: libint fftw3 parallel mpi3 scalapack libderiv_max_am1=5 
> libint
> CP2K| _max_am=5 max_contr=4 mkl
> CP2K| is freely available from https://www.cp2k.org/
> CP2K| Program compiled at Thu Jun 14 14:14:04 CEST 2018
> CP2K| Program compiled on pirineus1
> CP2K| Program compiled for Linux-x86-64-intel
> CP2K| Data directory path /prod/apps/cp2k/src/cp2k-6.1/cp2k/data
> CP2K| Input file name AMT.inp
>
>
> GLOBAL| Force Environment number 1
> GLOBAL| Basis set file name ./BASIS_SET
> GLOBAL| Potential file name ./POTENTIAL
> GLOBAL| MM Potential file name MM_POTENTIAL
> GLOBAL| Coordinate file name __STD_INPUT__
> GLOBAL| Method name CP2K
> GLOBAL| Project name AMT
> GLOBAL| Preferred FFT library FFTW3
> GLOBAL| Preferred diagonalization lib. SL
> GLOBAL| Run type GEO_OPT
> GLOBAL| All-to-all communication in single precision F
> GLOBAL| FFTs using library dependent lengths F
> GLOBAL| Global print level LOW
> GLOBAL| Total number of message passing processes 1
> GLOBAL| Number of threads for this process 1
> GLOBAL| This output is from process 0
> GLOBAL| CPU model name : Intel(R) Xeon(R) Platinum 8168 CPU @ 2.70GHz
>
>
> MEMORY| system memory details [Kb]
> MEMORY| rank 0 min max average
> MEMORY| MemTotal 196510368 196510368 196510368 196510368
> MEMORY| MemFree 127368532 127368532 127368532 127368532
> MEMORY| Buffers 347976 347976 347976 347976
> MEMORY| Cached 46386224 46386224 46386224 46386224
> MEMORY| Slab 1120960 1120960 1120960 1120960
> MEMORY| SReclaimable 827652 827652 827652 827652
> MEMORY| MemLikelyFree 174930384 174930384 174930384 174930384
>
>
>
>
> GENERATE| Preliminary Number of Bonds generated: 0
> GENERATE| Achieved consistency in connectivity generation.
>
>
>
> *******************************************************************************
>
> *******************************************************************************
> ** **
> ** ##### ## ## **
> ** ## ## ## ## ## **
> ** ## ## ## ###### **
> ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
> ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
> ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
> ** ## ### ## ## ## ## ## ## ## ## ## ## **
> ** ####### ##### ## ##### ## ## #### ## ##### ## **
> ** ## ## **
> ** **
> ** ... make the atoms dance **
> ** **
> ** Copyright (C) by CP2K developers group (2000 - 2018) **
> ** **
>
> *******************************************************************************
> TOTAL NUMBERS AND MAXIMUM NUMBERS
>
>
> Total number of - Atomic kinds: 5
> - Atoms: 91
> - Shell sets: 181
> - Shells: 381
> - Primitive Cartesian functions: 456
> - Cartesian basis functions: 939
> - Spherical basis functions: 885
>
>
> Maximum angular momentum of- Orbital basis functions: 2
> - Local part of the GTH pseudopotential: 2
> - Non-local part of the GTH pseudopotential: 3
>
>
>
>
> SCF PARAMETERS Density guess: ATOMIC
> --------------------------------------------------------
> max_scf: 200
> max_scf_history: 0
> max_diis: 4
> --------------------------------------------------------
> eps_scf: 1.00E-05
> eps_scf_history: 0.00E+00
> eps_diis: 1.00E-01
> eps_eigval: 1.00E-05
> --------------------------------------------------------
> level_shift [a.u.]: 0.00
> --------------------------------------------------------
> Mixing method: PULAY_MIXING
> charge density mixing in g-space
> --------------------------------------------------------
> No outer SCF
>
>
>
> Salome
>
>
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