[CP2K-user] [CP2K:14996] QM geometry optimisation on a Transition Metal (Fe2+)
salo...@gmail.com
salome.l... at gmail.com
Wed Mar 24 13:43:52 UTC 2021
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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