High cutoff running problem
chun
chun... at gmail.com
Thu Oct 11 15:36:52 UTC 2007
Teo,
Thanks for your reply about my questions. I tried to run cutoff
250 as you suggested. It works at the unit cell of 5.4 Astrong cubic
but fails at 9.4 Astrong cubic. The highest cutoff I can fun for 9.4
Astrong cubic is 200 cutoff. If it is higher than that the computer
showed "./cp2k: line 2: 13857 Segmentation fault" while it was
starting to run SCF WAVEFUNCTION OPTIMIZATION. I also tried to
complied cp2k and run it on a better computer with more memory (4GB)
and it still failed. You can see the input file and output result at
the end of this message. Could you tell me what is wrong ?
Chun-Min
P.S. I remembered I used to have a problem while I was running FFTW
on another machine. If I used too many points in a cell, it failed and
showed "Segmentation fault". Could it be the reason?
=========== INPUT ===============
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ~/cp2k/tests/QS/ALL_BASIS_SETS
POTENTIAL_FILE_NAME ~/cp2k/tests/QS/POTENTIAL
&MGRID
CUTOFF 205
&END MGRID
&QS
METHOD GAPW
FULL_GAPW
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 9.4 9.4 9.4
UNIT ANGSTROM
PERIODIC NONE
&END CELL
&COORD
O 4.700000 4.700000 4.634413
H 4.700000 3.942864 5.220545
H 4.700000 5.457136 5.220545
&END COORD
&KIND H
BASIS_SET 6-31G*
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET 6-31G*
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O
PRINT_LEVEL LOW
&END GLOBAL
========= OUTPUT ======================
**** **** ****** ** PROGRAM STARTED AT Thu Oct 11
11:23:27 2007
***** ** *** *** ** PROGRAM STARTED
ON dftman
** **** ****** PROGRAM STARTED
BY chunmin
***** ** ** ** ** PROGRAM PROCESS
ID 15279
**** ** ******* ** PROGRAM STARTED IN /dftman/home/chunmin/
cp2k/work
CP2K| version string: CP2K version 2.0.0
(development version)
CP2K| is freely available from http://cp2k.berlios.de/
CP2K| Program compiled at Mon Oct 1
15:25:10 EDT 2007
CP2K| Program compiled
on dftman
CP2K| Program compiled for
Linux-i686
CP2K| Last CVS
entry /lib//
CP2K| Input file
name H2O.inp
GLOBAL| Force Environment
number 1
GLOBAL| Basis set file name ~/cp2k/tests/QS/
ALL_BASIS_SETS
GLOBAL| Potential file name ~/cp2k/tests/QS/
POTENTIAL
GLOBAL| MM Potential file name
MM_POTENTIAL
GLOBAL| Coordinate file
name UNSET
GLOBAL| Method
name CP2K
GLOBAL| Project
name H2O
GLOBAL| Preferred FFT
library FFTW3
GLOBAL| Run type
ENERGY_FORCE
GLOBAL| All-to-all communication in single
precision F
GLOBAL| FFTs using library dependent
lengths F
GLOBAL| Global print
level 1
GLOBAL| Total number of message passing
processes 1
GLOBAL| Number of threads for this
process 1
GLOBAL| This output is from
process 0
WARNING : FFT library FFTW3 is not available Trying FFTSG as a
default
GENERATE| Preliminary Number of Bonds
generated: 0
GENERATE| Achieved consistency in connectivity generation.
GENERATE| Number of Bonds
generated: 0
GENERATE| Preliminary Number of Bends
generated: 0
GENERATE| Number of Bends
generated: 0
GENERATE| Number of UB
generated: 0
GENERATE| Preliminary Number of Torsions
generated: 0
GENERATE| Number of Torsions
generated: 0
GENERATE| Number of Impropers
generated: 0
GENERATE| Number of 1-4 interactions
generated: 0
*******************************************************************************
*******************************************************************************
**
**
** ##### ##
## **
** ## ## ## ##
## **
** ## ## ##
###### **
** ## ## ## ## ## ##### ## ## #### ## #####
##### **
** ## ## ## ## ## ## ## ## ## ## ## ##
## ## **
** ## ## ## ## ## ## ## #### ### ## ######
###### **
** ## ### ## ## ## ## ## ## ## ## ##
## **
** ####### ##### ## ##### ## ## #### ## #####
## **
** ##
## **
**
**
** ... make the atoms
dance **
**
**
** Copyright (C) by CP2K Developers Group (2000 -
2007) **
**
**
*******************************************************************************
*******************************************************************************
** G. Lippert, J. Hutter, and M.
Parrinello, **
** A hybrid Gaussian and plane wave density functional
scheme, **
** Molecular Physics, Vol. 92, Issue 3, 477-487
(1997) **
** http://dx.doi.org/10.1080/002689797170220
**
*******************************************************************************
** G. Lippert, J. Hutter, and M.
Parrinello **
** The Gaussian and augmented-plane-wave density functional method
for **
** ab initio molecular dynamics
simulations **
** Theoretical Chemistry Accounts, Vol. 103, Issue 2, 124-140
(1999) **
** http://dx.doi.org/10.1007/s002140050523
**
*******************************************************************************
** M. Krack and M.
Parrinello **
** All-electron ab-initio molecular
dynamics **
** Physical Chemistry Chemical Physics, Vol. 2, Issue 10, 2105-2112
(2000) **
** http://dx.doi.org/10.1039/b001167n
**
*******************************************************************************
** J. VandeVondele and J.
Hutter **
** An efficient orbital transformation method
for **
** electronic structure
calculations. **
** J. Chem. Phys. 118, 4365
(2003) **
** http://dx.doi.org/10.1063/1.1543154
**
*******************************************************************************
** J. VandeVondele, M. Krack, F.
Mohamed, **
** M. Parrinello, T. Chassaing and J.
Hutter **
** Quickstep: fast and accurate density functional calculations
using **
** a mixed Gaussian and plane waves
approach. **
** Comp. Phys. Comm. 167, 103
(2005). **
** http://dx.doi.org/10.1016/j.cpc.2004.12.014
**
*******************************************************************************
** M. Iannuzzi, T. Chassaing, T. Wallman, and J.
Hutter **
** Ground and Excited State density Functional Calculations
with **
** Gaussian and Augmented Plane Waves
Method **
** Chimia. 167, 499
(2005). **
*******************************************************************************
SCF PARAMETERS Density
guess: ATOMIC
--------------------------------------------------------
max_scf: 50
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
eps_jacobi: 0.00E+00
jacobi_threshold: 1.00E-07
--------------------------------------------------------
p_mix: 0.40
G-space mixing
a: 1.00
G-space mixing
b: 0.00
work_syevx: 1.00
level_shift
[a.u.]: 0.00
smear
[a.u.]: 0.00
added
MOs 0 0
--------------------------------------------------------
No outer SCF
2D_MC| Monte Carlo annealing to optimize the distribution_2d
2D_MC| Number of
moves 400000
2D_MC| Number of annealing
cycles 10
2D_MC| Number of reduction steps per
cycle 5
2D_MC| Reduction factor per step
0.8000000000
2D_MC| Termination tolerance
0.0200000000
2D_MC| Maximum temperature
0.5000000000
2D_MC| Swap probability
0.9000000000
2D_MC| Number of processor
rows 1
2D_MC| Number of processor
cols 1
2D_MC| Number of
elements 3
2D_MC| Cost of optimal
distribution 264
2D_MC| Cost of found
distribution 264
2D_MC| Difference in
percent 0
Number of electrons: 10
Number of occupied orbitals: 5
Number of orbital functions: 18
Number of independent orbital functions: 18
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence
Total energy
-----------------------------------------------------------------------------
./cp2k: line 2: 15279 Segmentation fault /dftman/home/chunmin/
cp2k/exe/Linux-i686/cp2k.sopt $1
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