[CPMD-list] KOHN-SHAM ENERGIES, Segmentation fault
Juerg Hutter
hutter at pci.uzh.ch
Tue Jun 12 10:22:05 CEST 2007
Hi
my guess is that the problem is due to the PCG MINIMIZE
option. For Kohn-Sham calculations you want to use
a diagonalization option
DAVIDSON DIAGONALIZATION
or
LANCZOS DIAGONALIZATION
regards
Juerg Hutter
----------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Tue, 12 Jun 2007, Shashidhar G wrote:
> Dear All
>
> I'm running CPMD on IBM, AIX, power 4 ( 54 Nos. of 4-Way SMP nodes and 1 No.
> of 32-Way SMP node) for Zn3Se3 atoms.
> Here I'm attaching my input file for KOHN-SHAM ENERGIES calculation . I ran
> it with 4 processor (2 x 2), I got the following error in error file.
> Please help me in this regards and have a look on my input file.
>
> For the KOHN-SHAM ENERGIES calculation I proceed following steps
> 1. Wave Function Optimization ( With option OPTIMIZE WAVEFUNCTION)
> 2. Geometry Optimization ( With option OPTIMIZE GEOMETRY, RESTART
> WAVEFUNCTION COORDINATES LATEST)
> 3. Kohn-Sham Energies calculation
> ( With Option RESTART ALL
> KOHN-SHAM ENERGIES
> 27)
>
> I would like to know how to select the no.of Kohn-Sham Energies States for
> this system Zn3Se3 or any other system in general.
>
> ------------------------------------------------------------------------------------------------------------------------------
>
> The error file is ..................
>
> ATTENTION: 0031-408 4 tasks allocated by LoadLeveler, continuing...
> ERROR: 0031-250 task 1: Segmentation fault
> ERROR: 0031-250 task 0: Segmentation fault
> ERROR: 0031-250 task 2: Segmentation fault
> ERROR: 0031-250 task 3: Segmentation fault
> ------------------------------------------------------------------------------------------------------------------------------
>
>
>
> ----------------------------------------------------------------------------------------------------------------------------
>
> Some part of CPMD ouput file is ..................
> ============================================================
> | Pseudopotential Report |
> ------------------------------------------------------------
> | Atomic Symbol : ZN |
> | Atomic Number : 30 |
> | Number of core states : 5 |
> | Number of valence states : 2 |
> | Exchange-Correlation Functional : |
> | Slater exchange : 0.6667 |
> | LDA correlation : Ceperley-Alder |
> | Scalar-relativistic calculation |
> | Electron Configuration : N L Occupation |
> | 1 S 2.0000 |
> | 2 S 2.0000 |
> | 2 P 6.0000 |
> | 3 S 2.0000 |
> | 3 P 6.0000 |
> | 3 D 10.0000 |
> | 4 S 2.0000 |
> | Full Potential Total Energy = -1793.317675 |
> | Trouiller-Martins normconserving PP |
> | n l rc energy |
> | 4 S 2.2500 -0.22879 |
> | 3 P 2.2500 -0.22879 |
> | 3 D 2.2500 -0.38300 |
> | 4 F 1.2307 -0.22879 |
> | Nonlinear core correction |
> | Core charge cutoff radius : 2.25000 |
> | Number of Mesh Points : 708 |
> | Pseudoatom Total Energy = -53.983752 |
> ============================================================
> ============================================================
> | Pseudopotential Report |
> ------------------------------------------------------------
> | Atomic Symbol : SE |
> | Atomic Number : 34 |
> | Number of core states : 6 |
> | Number of valence states : 2 |
> | Exchange-Correlation Functional : |
> | Slater exchange : 0.6667 |
> | LDA correlation : Ceperley-Alder |
> | Scalar-relativistic calculation |
> | Electron Configuration : N L Occupation |
> | 1 S 2.0000 |
> | 2 S 2.0000 |
> | 2 P 6.0000 |
> | 3 S 2.0000 |
> | 3 P 6.0000 |
> | 3 D 10.0000 |
> | 4 S 2.0000 |
> | 4 P 4.0000 |
> | Full Potential Total Energy = -2426.789166 |
> | Trouiller-Martins normconserving PP |
> | n l rc energy |
> | 4 S 1.9000 -0.64258 |
> | 4 P 1.9000 -0.24478 |
> | 3 D 1.9000 -0.24478 |
> | 4 F 1.0672 -0.24478 |
> | Number of Mesh Points : 715 |
> | Pseudoatom Total Energy = -9.360779 |
> ============================================================
> ****************************************************************
> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
> * Zn 65.3700 1.2000 YES KLEINMAN S LOCAL *
> * P NONLOCAL *
> * D NONLOCAL *
> * Se 78.9600 1.2000 NO KLEINMAN S LOCAL *
> * P NONLOCAL *
> ****************************************************************
>
>
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
> 0 1531 12187 15 161 641 13 1
> 1 1522 12198 15 160 640 14 1
> 2 1522 12194 15 160 640 13 1
> 3 1524 12206 15 160 640 14 1
> G=0 COMPONENT ON PROCESSOR : 0
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>
> *** LOADPA| SIZE OF THE PROGRAM IS 19676 KBytes ***
>
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
> NUMBER OF CPUS PER TASK 4
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
>
> *** RGGEN| SIZE OF THE PROGRAM IS 19916 KBytes ***
>
> ************************** SUPERCELL ***************************
> THIS IS AN ISOLATED SYSTEM CALCULATION
> POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA
> SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000
> SYMMETRY: SIMPLE CUBIC
> LATTICE CONSTANT(a.u.): 10.00000
> CELL DIMENSION: 10.0000 1.0000 1.0000 .0000 .0000 .0000
> VOLUME(OMEGA IN BOHR^3): 1000.00000
> LATTICE VECTOR A1(BOHR): 10.0000 .0000 .0000
> LATTICE VECTOR A2(BOHR): .0000 10.0000 .0000
> LATTICE VECTOR A3(BOHR): .0000 .0000 10.0000
> RECIP. LAT. VEC. B1(2Pi/BOHR): .1000 .0000 .0000
> RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .1000 .0000
> RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .1000
> REAL SPACE MESH: 60 60 60
> WAVEFUNCTION CUTOFF(RYDBERG): 80.63000
> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 322.52000
> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 6099
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 48785
> NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 12187
> ****************************************************************
>
> *** RINFORCE| SIZE OF THE PROGRAM IS 21928 KBytes ***
> *** FFTPRP| SIZE OF THE PROGRAM IS 23680 KBytes ***
> *** CLUSTER| SIZE OF THE PROGRAM IS 25024 KBytes ***
>
> GENERATE ATOMIC BASIS SET
> Zn SLATER ORBITALS
> 3D ALPHA= 5.6167 OCCUPATION=10.00
> 4S ALPHA= 1.1757 OCCUPATION= 2.00
> Se SLATER ORBITALS
> 4S ALPHA= 1.8784 OCCUPATION= 2.00
> 4P ALPHA= 1.8784 OCCUPATION= 4.00
>
>
> INITIALIZATION TIME: 7.04 SECONDS
>
> *** WFOPTS| SIZE OF THE PROGRAM IS 26888 KBytes ***
> RV30! NUMBER OF STATES HAS CHANGED 27 54
> RV30| WARNING! NO ACCUMULATOR INFORMATION
> RV30| WARNING! NO DENSITY INFORMATION
> RV30| WARNING! NO OCCUPATION NUMBERS INFORMATION
> RV30| WARNING! NO CONSTRAINT INFORMATION
>
> RESTART INFORMATION READ ON FILE ./RESTART.1
>
> ATOMIC COORDINATES AND VELOCITIES READ FROM FILE GEOMETRY
>
> *** PHFAC| SIZE OF THE PROGRAM IS 28428 KBytes ***
> ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (30)
> ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (54)
> ATRHO| WARNING! 24 STATES ARE EQUAL TO ZERO
> ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
> ATRHO| CHARGE(R-SPACE): 54.008614 (G-SPACE): 54.008614
> EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
>
>
>
> ----------------------------------------------------------------------------------------------------------------------------
> Input File is .....
>
> &INFO
> Date : 1 June 2007,00:30
> #Proc = 2x2 , WCLOCK Time = 24 Hours
> KOHN ENERGY
> &END
> &CPMD
> CENTER MOLECULE ON
> oPTIMIZE WAVEFUNCTION
> oPTIMIZE GEOMETRY
> rESTART WAVEFUNCTION COORDINATES LATEST
> RESTART ALL
> KOHN-SHAM ENERGIES
> 27
> CONVERGENCE ORBITALS
> 1.0D-7
> CONVERGENCE ADAPT
> 0.02
> CONVERGENCE ENERGY
> 0.05
> LBFGS
> RANDOMIZE COORDINATES
> 0.00001
> PCG MINIMIZE
> PRINT LSCAL ON
> PRINT FORCES ON
> MAXSTEP
> 1000
> SPLINE POINTS
> 1000
> &END
>
> &DFT
> NEWCODE
> FUNCTIONAL LDA
> &END
> &SYSTEM
> SYMMETRY
> 0
> CELL
> 10.000 1.0 1.0 0 0 0
> CUTOFF
> 80.63
> POISSON SOLVER TUCKERMAN
> &END
>
> &ATOMS
>
> *ZN_NLCR.OUT1 KLEINMAN-BYLANDER NLCC
> LMAX=D LOC=S
> 3
> -2.685906606 -1.056357325 -0.000538572
> -0.067633325 4.424512025 -0.045854223
> 3.387278737 -0.573305340 0.017338244
>
> *SE.OUT1 KLEINMAN-BYLANDER
> LMAX=P LOC=S
> 3
> 0.639313500 -4.424512025 0.073122982
> -4.646290372 3.252012087 -0.073122982
> 4.646290372 3.987833938 -0.022232637
> &END
>
> ---------------------------------------------------------------------------------------------------------------------------
>
>
> Thanks in advance.
>
> With Regards
>
>
> SHASHIDHAR . G
> Project Intern,
> L 2 Cluster, Ist Floor,
> Centre for Development of Advanced Computing(CDAC)-Pune,
> Pune-411 007. INDIA.
>
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