[CPMD-list] CPMD SGI-ORIGIN PROBLEM
Phineus Markwick
markwick at NMR.EMBL-Heidelberg.DE
Thu May 23 10:20:42 CEST 2002
Hallo CPMD mail list!
We are having problems with CPMD on our SGI Origin 2000 (28 Proccessors,
6GB real memory).
The program does compile, but CPMD aborts with a Bus error part-way
through. In a simple test on H2O doing a wavefunction optimisation we
get the output file below.
We have tried compiling with no optimisation (-O) and with optimisation
(-O3) but with the same results.
Can anyone help please.
Best regards
Phineus and Chris.
PROGRAM CPMD STARTED AT: Thu May 23 10:39:21 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 22 2002 -- 15:34:13 ***
THE INPUT FILE IS: h2otest.inp
THIS JOB RUNS ON: birdie.EMBL-Heidelberg.DE
THE CURRENT DIRECTORY IS:
/nmr/sattler5/data/markwick/h2otest
THE TEMPORARY DIRECTORY IS:
/nmr/sattler5/data/markwick/h2otest
THE PROCESS ID IS: 47710
THE JOB WAS SUBMITTED BY: markwick
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 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: 4.0000
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
================================================================
= UNKNOWN KEYWORDS =
= mOLECULAR dYNAMICS =
= rESTART lATEST wAVEFUNCTION cOORDINATE =
= S vELOCITIES rESTART nOSEP =
= =
= rESCALE oLD vELOCITIES =
= iSOLATED mOLECULE =
= pRINT oN wANNIER =
= =
= wANNIER wFNOUT aLL =
================================================================
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: LEE, YANG & PARR
[C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
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
[LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 24674 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 H 4.070145 4.511445 6.611041 3
2 H 4.070145 4.511445 3.388959 3
3 O 5.000000 5.183334 5.000000 3
****************************************************************
NUMBER OF STATES: 4
NUMBER OF ELECTRONS: 8.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0
============================================================
| hydrogen pseudopotential with |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Lee-Yang-Parr |
| Exchange GC : Becke (1988) |
| Correlation GC : Lee-Yang-Parr |
| Car (Giannozzi) normconserving PP |
| obtained from M. Odelius (<-Michiel Sprik) October 1995 |
============================================================
============================================================
| oxygen pseudopotential with |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Lee-Yang-Parr |
| Exchange GC : Becke (1988) |
| Correlation GC : Lee-Yang-Parr |
| Trouiller-Martins normconserving PP |
| obtained from M. Odelius (<-Michiel Sprik) October 1995 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* H 1.0080 1.2000 NO S LOCAL *
* O 15.9994 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 26935 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 10.00000
CELL DIMENSION: 10.0000 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 1000.00000
LATTICE VECTOR A1(BOHR): 10.0000 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 10.0000 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 10.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1000 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.1000 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.1000
REAL SPACE MESH: 54 54 54
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 4922
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 39559
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 28868 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 34177 kBYTES ***
*** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 34177
47710 Bus error
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