[CPMD-list] KOHN-SHAM ENERGIES, Segmentation fault
Nisanth Nair
nisanth.nair at theochem.ruhr-uni-bochum.de
Tue Jun 12 10:12:42 CEST 2007
Dear Sashidar,
The problem is most likely due to the RESTART ALL option.
You need to restart only the coordinates and wavefunction for calculating the
KS energies after the wavefunction optimization. Restarting unavailable data
from the restart file can make trouble by reading wrong part of the restart
sections. Please see previous mails in the mailing list concerning this.
If you still have the restart file after the wavefunction optimization as the
LATEST, use RESTART WAVEFUNCTION COORDINATES LATEST.
Further, remove RANDOMIZE COORDINATES.
best wishes,
Nisanth
On Tuesday 12 June 2007 09:19, 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.
--
===========================================================================
Nisanth N. Nair
Lehrstuhl fuer Theoretische Chemie Tel: ++49 (0)234 32 22121
Ruhr-Universitaet Bochum Fax: ++49 (0)234 32 14045
Universitaetstrasse 150
D-44801 Bochum, Germany
Email: nisanth.nair at theochem.ruhr-uni-bochum.de
Web : http://www.theochem.ruhr-uni-bochum.de
===========================================================================
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