Re: [CP2K:14996] QM geometry optimisation on a Transition Metal (Fe2+)
hut...@chem.uzh.ch
You might have not enough memory to run this job,
but we don't have enough information to help.
Please provide input and output.
regards
Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "salome.ll...@gmail.com"
Sent by: cp...@googlegroups.com
Date: 03/24/2021 02:29PM
Subject: [CP2K:14996] QM geometry optimisation on a Transition Metal (Fe2+)
Dear all,
I am trying to run a very simple QM geometry optimisation on a toy system that includes 91 atoms and 5 atomic kinds (H,C,N,O, Fe2+). The simulation seems to start OK but ends abruptly after starting the QuickStep calculation. the last line of the simulation is "No outer SCF", I have no other error message.
I am a CP2K newcomer and it is the first time I run a system with a transition metal. Could you help me sort out what I am doing wrong?
Best regards,
Salome
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salome.ll...@gmail.com
&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
&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
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
hut...@chem.uzh.ch
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
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------
-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "salome.ll...@gmail.com"
Sent by: cp...@googlegroups.com
Subject: Re: [CP2K:14997] QM geometry optimisation on a Transition Metal (Fe2+)
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