[CPMD-list] cpmd v3.9.1 OpenMP version buggy
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Fri Jun 4 10:22:32 CEST 2004
On Thu, 3 Jun 2004, Alessandro Curioni wrote:
AC>
AC>
AC>
AC>
AC> Bernd,
AC>
AC> thank you for your report, you have found the first problem of CPMD v3.9.
AC>
AC> Please comment/delete the OMP directives in the file rnlin.F at lines
AC> 212 and 288 and recompile the program.
hi everybody,
that is not the only OpenMP problem. i just tried the corrected version
with the PGI compilers (version 5.1 on x86_64, and version 3.2 on ix86)
and it seems that even compiling for OpenMP without using it triggers
a problem. for example on the x86_64 machines,
with 'OMP_NUM_THREADS=1 ./cpmd.x inp.wf' i get:
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 186
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 3.64 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 16320/ 113476 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 5* 5* 5 CELLS
UNIV| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE,
UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL RGS
PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF
999
with 'OMP_NUM_THREADS=2 ./cpmd.x inp.wf' i get:
GENERATE ATOMIC BASIS SET
Si SLATER ORBITALS
3S ALPHA= 1.6344 OCCUPATION= 2.00
3P ALPHA= 1.4284 OCCUPATION= 2.00
INITIALIZATION TIME: 0.10 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 4764/ 137712 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 4944/ 146256 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 7448/ 156512 kBYTES ***
ATRHO| CHARGE(R-SPACE): 252.000000 (G-SPACE): 252.000000
DSYGVX| INFO= 251
DSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL ATOMWF
PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE
999
with the 'normal' binary (from the _exact_ same sources)
it works fine.
and while on the subject of OpenMP. has anyone yet succeeded
to compile an OpenMP enabled CPMD binay with the intel fortran compiler?
i'd really like to hear about it. in my tests, the speed gain from
using an OpenMP enabled binary on dual-xeon or dual-athlon machines
was always eaten up by the fact that the intel compiler produces
faster code than the pgi compiler (where OpenMP used to work).
best regards,
axel kohlmeyer.
AC>
AC> Best Regards,
AC>
AC>
AC>
AC>
AC>
AC> Alessandro CURIONI, PhD
AC> Research Staff Member
AC> Computational Biochemistry and Material Science group
AC> IBM Research Division - Zurich Research Laboratory
AC> Saumerstrasse 4
AC> 8003 Rueschlikon - Switzerland
AC> e-mail: cur at zurich.ibm.com
AC> www: www.zurich.ibm.com
AC> Tel: +41-1-7248633
AC> Fax: +41-1-7248958
AC>
AC> _______________________________________________
AC> CPMD-list mailing list
AC> CPMD-list at cpmd.org
AC> http://cpmd.org/mailman/listinfo/cpmd-list
AC>
AC>
--
=======================================================================
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
-------------- next part --------------
&CPMD
OPTIMIZE WAVEFUNCTION
MAXSTEP
50
ODIIS
15
TIMESTEP
15.0
MAXCPUTIME
3600
SPLINE POINTS
1000
&END
&SYSTEM
SYMMETRY
1
CELL
20.5224280754 1.0 1.0 0.0 0.0 0.0
CUTOFF
10
DUAL
3
TESR
2 2 2
SCALED
&END
&ATOMS
*SI_SGS KLEINMAN-BYLANDER RAGGIO=1.0
LMAX=P LOC=P
63
0.000 0.250 0.250
0.250 0.000 0.250
0.250 0.250 0.000
0.125 0.125 0.125
0.125 0.375 0.375
0.375 0.125 0.375
0.375 0.375 0.125
0.500 0.000 0.000
0.500 0.250 0.250
0.750 0.000 0.250
0.750 0.250 0.000
0.625 0.125 0.125
0.625 0.375 0.375
0.875 0.125 0.375
0.875 0.375 0.125
0.000 0.500 0.000
0.000 0.750 0.250
0.250 0.500 0.250
0.250 0.750 0.000
0.125 0.625 0.125
0.125 0.875 0.375
0.375 0.625 0.375
0.375 0.875 0.125
0.500 0.500 0.000
0.500 0.750 0.250
0.750 0.500 0.250
0.750 0.750 0.000
0.625 0.625 0.125
0.625 0.875 0.375
0.875 0.625 0.375
0.875 0.875 0.125
0.000 0.000 0.500
0.000 0.250 0.750
0.250 0.000 0.750
0.250 0.250 0.500
0.125 0.125 0.625
0.125 0.375 0.875
0.375 0.125 0.875
0.375 0.375 0.625
0.500 0.000 0.500
0.500 0.250 0.750
0.750 0.000 0.750
0.750 0.250 0.500
0.625 0.125 0.625
0.625 0.375 0.875
0.875 0.125 0.875
0.875 0.375 0.625
0.000 0.500 0.500
0.000 0.750 0.750
0.250 0.500 0.750
0.250 0.750 0.500
0.125 0.625 0.625
0.125 0.875 0.875
0.375 0.625 0.875
0.375 0.875 0.625
0.500 0.500 0.500
0.500 0.750 0.750
0.750 0.500 0.750
0.750 0.750 0.500
0.625 0.625 0.625
0.625 0.875 0.875
0.875 0.625 0.875
0.875 0.875 0.625
&END
&DFT
FUNCTIONAL LDA
&END
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