From d.w.price at reading.ac.uk Mon Feb 7 17:46:38 2000 From: d.w.price at reading.ac.uk (Dave Price) Date: Mon, 07 Feb 2000 16:46:38 +0000 Subject: [CPMD-list] Core dump? Message-ID: <389EF6EE.D90E1144@reading.ac.uk> 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 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** 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. ------------------------------------------------------------------------