[CPMD-list] NaNQ on P690 & on P630

[Bernd Kallies]

Hi,
I noticed a similar error, which results from FFT done with IBM's ESSL.
You could try to use CPMD's own FFT instead. Do do so, recompile with 
CPPFLAGS  = -D__IBM -DESSL -DPARALLEL=PARALLEL -DMP_LIBRARY=__MPI
-DFFT_DEFAULT

There is also a certain probability that the xlf8.1 you used is buggy.
Try to use xlf7, or install the latest patch, which results in xlf8.1.1.

On Fri, 2003-07-25 at 09:40, Dr. Balasubramanian Sundaram wrote:
> Hi All,
> 
>     I use CPMD-3.7.1.
> 
>      I am trying to run a MD run of one CO_2 molecule on IBM's P690
> (and also tried on P630 with identical experience). The job runs 
> fine for Geometry Optimization. When I do a MD run, the job runs fine
> for a few steps, and then the electron kinetic energy increases to 
> large values and I get a NaNQ.
> 
>   Also note that, I do a "QUENCH BO" before the MD starts, as is
> required.
> 
>    I used to run this in Parallel with a Makefile generated from the
> Configure script for option, "IBM-SP4-SMP". In the Makefile, I removed
> the "-qsmp=omp" option, as my machine does not have OpenMP support.
> I got a NaNQ for this run.
> 
>    So, I stripped every option (such as -O3, -qtune, -qarch etc..), and 
> also changed the compiler to just "xlf_r" instead of "mpxlf_r", i.e.,
> basically produced a serial code. (also removed the appropriate
> CPPFLAGS).
> Yet, I got the NaNQ at the exact step number.
> 
>   Importantly, the input file for the job appears to be fine. I used it
> to run the CPMD job on a Intel PC/IFC platform, where it runs fine for 
> several thousands of steps.
> 
>  Here are some details of the P630:
>  AIX 5L, v5.1, xlf v8.1, ESSL v3.3, Lapack v3.0, PWR4 CPU.
> 
>  I have tried changing the pseudopotentials also (between USPP and
> MT_BLYP 
> for oxygen).
> 
>     We compiled lapack ourselves. Is there something specific to be done
> in
> compiling lapack on IBMs? (We tried running the code with & without the
> CCI
> library also; Both ways produced NaNQs).
> 
>      I would very much appreciate if you can point out any mistakes that
> I have
> been doing. It has been a nerve-wracking week. 
> 
> I give below 3 files: (a) Relevant portion of the Makefile, (b) Input
> file,
> and (c) Portion of the output.
> 
> Many Thanks,
> 
> Best,
> Bala
> http://www.jncasr.ac.in/bala
> 
> -------------------Makefile used on
> P690-------------------------------------
> 
> FFLAGS =  -qmaxmem=32768 -qtune=pwr4 -qarch=pwr4
> LFLAGS = -L/export2/usr/lib -llapack -lesslsmp -llapack \
>              -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr4
> $(QMMM_LIBS)
> CFLAGS =
> CPP = /usr/ccs/lib/cpp -P
> CPPFLAGS = -D__IBM -DLAPACK -DPARALLEL=PARALLEL -DMP_LIBRARY=__MPI
> -DFFT_ESSL
> NOOPT_FLAG =
> CC = cc
> FC = mpxlf_r -c
> LD = mpxlf_r
> AR = /usr/bin/ar
> -------------------------------------------------------------------------------
>               INPUT FILE
>               ^^^^^^^^^^
> &CPMD
>  MOLECULAR DYNAMICS
>  MAXSTEP
>  5000
>  STORE
>  10
>  TIMESTEP
>  5.0
>  EMASS
>  400.0
>  NOSE IONS
>  300 2000
>  NOSE IONS
>  0.0002 5000
>  QUENCH BO
>  STRUCTURE BONDS ANGLES
> &END
> 
> &SYSTEM
>  ANGSTROM
>  CELL
>  8.0 1.0 1.0 0.0 0.0 0.0
>  SYMMETRY
>  0
>  CUTOFF
>  70.0
> &END
> 
> &DFT
>   FUNCTIONAL BLYP
>   GC-CUTOFF
>   1.0D-8
> &END
> 
> &ATOMS
> *C_MT_GIA_BLYP KLEINMAN-BYLANDER
>   LMAX=P
>       1
>    0.0 0.0 0.0 6 0
> *O_MT_GIA_BLYP KLEINMAN-BYLANDER
>   LMAX=P
>    2
>    -1.188 0.00 0.00 8 0
>     1.188 0.00 0.00 8 0
> &END
> -------------------------------------------------------------------
> 
>             PARTIAL OUTPUT SHOWING THE GENERATION OF NANQ DURING MD
>             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
> 
>         11   .00000      .1     -37.64491     -37.64490     -37.64490   
> .000    2.57
>         12   .00000      .1     -37.64491     -37.64490     -37.64490   
> .000    2.69
>         13   .00000      .1     -37.64491     -37.64490     -37.64490   
> .000    2.41
>         14   .00000      .1     -37.64490     -37.64489     -37.64489   
> .000    2.55
>         15   .00001      .1     -37.64487     -37.64485     -37.64485   
> .000    2.60
>         16   .00002      .1     -37.64475     -37.64473     -37.64471   
> .000    2.61
>         17   .00006      .1     -37.64431     -37.64429     -37.64423   
> .000    2.65
>         18   .00023      .1     -37.64275     -37.64274     -37.64251   
> .000    2.66
>         19   .00082      .1     -37.63717     -37.63715     -37.63634   
> .000    2.45
>         20   .00295      .1     -37.61712     -37.61710     -37.61415   
> .000    2.33
> 
>  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
>         21   .01063      .1     -37.54493     -37.54491     -37.53428   
> .000    2.34
>         22   .03834      .1     -37.28448     -37.28447     -37.24613   
> .000    2.37
>         23   .13800      .0     -36.34269     -36.34267     -36.20467   
> .000    2.79
>         24   .49550      .0     -32.90880     -32.90878     -32.41328   
> .000    3.03
>         25  1.73934    NaNQ     -19.91875          NaNQ          NaNQ   
> .000    2.66
>         26     NaNQ    NaNQ          NaNQ          NaNQ          NaNQ   
> NaNQ    2.39
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-- 
Dr. Bernd Kallies
Konrad-Zuse-Zentrum für Informationstechnik Berlin
Takustr. 7
14195 Berlin
Tel: +49-30-84185-270
Fax: +49-30-84185-311
e-mail: kallies at zib.de