[CPMD-list] Core dump?
Dave Price
d.w.price at reading.ac.uk
Mon Feb 7 17:46:38 CET 2000
I have successfully (?) compiled CPMD 3.5 on an SGI Origin2000 with 5.5Gig
of memory and get the following error-
PROGRAM CPMD STARTED AT: Thu May 2 16:36:29 2002
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VERSION 3.5.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** May 2 2002 -- 16:28:58 ***
THE INPUT FILE IS: test.in
THIS JOB RUNS ON: genesis
THE CURRENT DIRECTORY IS:
/home/chem/scsprida/CPMD
THE TEMPORARY DIRECTORY IS:
/var/scratch/sc/scsprida
THE PROCESS ID IS: 135410
THE JOB WAS SUBMITTED BY: scsprida
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 501
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: VOSKO, WILK & NUSAIR
[S.H. VOSKO, L. WILK, AND M. NUSAIR, CAN. J. PHYS. 58 1200 (1980)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-07
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: 0.004200
CORRELATION ENERGY
[J.P. PERDEW, PHYS. REV. B 33, 8822 (1986)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 23707 kBYTES ***
RECPNEW| ECPFILE NOT FOUND
./SI_SGS
PROGRAM STOPS IN SUBROUTINE RECPNEW|
STOP 999
Remote:genesis 50 % cp PPLIBNEW/SI_SGS .
Remote:genesis 51 % cpmd.x test.in
PROGRAM CPMD STARTED AT: Thu May 2 16:37:00 2002
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.5.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** May 2 2002 -- 16:28:58 ***
THE INPUT FILE IS: test.in
THIS JOB RUNS ON: genesis
THE CURRENT DIRECTORY IS:
/home/chem/scsprida/CPMD
THE TEMPORARY DIRECTORY IS:
/var/scratch/sc/scsprida
THE PROCESS ID IS: 135360
THE JOB WAS SUBMITTED BY: scsprida
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 501
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: VOSKO, WILK & NUSAIR
[S.H. VOSKO, L. WILK, AND M. NUSAIR, CAN. J. PHYS. 58 1200 (1980)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-07
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: 0.004200
CORRELATION ENERGY
[J.P. PERDEW, PHYS. REV. B 33, 8822 (1986)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 23707 kBYTES ***
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
WARNING! XC FUNCTIONALS INCONSISTENT FOR SI_SGS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Si 0.000000 0.000000 0.000000 3
2 Si 0.000000 5.130000 5.130000 3
3 Si 5.130000 0.000000 5.130000 3
4 Si 5.130000 5.130000 0.000000 3
5 Si 2.565000 2.565000 2.565000 3
6 Si 2.565000 7.695000 7.695000 3
7 Si 7.695000 2.565000 7.695000 3
8 Si 7.695000 7.695000 2.565000 3
****************************************************************
NUMBER OF STATES: 16
NUMBER OF ELECTRONS: 32.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
============================================================
| SILICON SGS PSEUDOPOTENTIAL |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 23937 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 10.26120
CELL DIMENSION: 10.2612 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 1080.42458
LATTICE VECTOR A1(BOHR): 10.2612 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 10.2612 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 10.2612
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0975 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0975 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0975
REAL SPACE MESH: 24 24 24
WAVEFUNCTION CUTOFF(RYDBERG): 13.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 52.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 424
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 3430
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 24264 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 24756 kBYTES ***
GENERATE ATOMIC BASIS SET
Si SLATER ORBITALS
3S ALPHA= 1.6344 OCCUPATION= 2.00
3P ALPHA= 1.4284 OCCUPATION= 2.00
Bus error (core dumped)
Any help?
Cheers,
Dave
--
------------------------------------------------------------------------
Dr. David W. Price MA CChem MRSC Tel: +44 (0)118 9318453 (messages)
Visiting Research Fellow,
Department of Chemistry, Fax: +44 (0)118 9316331
University of Reading, mailto:d.w.price at reading.ac.uk
Whiteknights,
READING RG6 6AD
U.K.
------------------------------------------------------------------------
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