[CPMD-list] Problem with cpmd2cube

[Ari P Seitsonen]

Dear Magali,

  In case that you haven't obtained any replys yet...

  1) Hitachi: Are the limits in the shell sufficient for your job?
tcsh: "limit -h" for the hard limits, "limit" for the current settings
bash: "ulimit -aH"   -''-           , "ulimit -a"   -''-

  If you still have the problem, I can arrange you the latest version of 
the "cpmd2cube" program, in case it should improve things.

  2) You run in an IBM SP3, however you compile for a Power 2 machine 
("-qarch=pwr2 -qtune=pwr2", "-lesslp2"). Please change them to "pwr3" and 
"-lessl", remove all the object files ('make clean'/'rm *.o') and 'make' 
again.

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Thu, 8 Apr 2004, Magali BENOIT wrote:

> Dear all,
> 
> I have a problem using cpmd2cube for vizualising the Wannier densities. 
> I compiled it on 2 different platforms, the compilation went well but 
> then I obtained 2 different errors on the Hitachi and the IBM SP3 computers.
> 
> Here are the makefiles and summary of errors.
> 
> 1) Hitachi SR8000
> used Makefile section:
> 
> ## Hitachi / SR8000
> FC	= f90
> FFLAGS	= -D__SR8000 -DFFT_DEFAULT -W0,"opt(o(ss))" -64 -noparallel
> LFLAGS	= -64 -noparallel
> LIBS	= -L/usr/lib/BLAS/lib64s -lblas
> 
> ERROR:
> sr8000.lrz-muenchen.de-307: ./cpmd2cube WANNIER_1.99
> 
> read input file ... one
>  think you stored a wavefunction (sum2 =  0.10000000D+01)
> building g vectors ... one
> create pdb file WANNIER_1.99.pdb... one
> handling file WANNIER_1.99
> eal-space grid was: 128      128      128;   using:      128      128
> 128
> .calculate density ... 
> KCHF446R segmentation violation occurred.
> 0x00000000100161e8  FFTSG_LIB%%FFT3D_SG+0x70          
> 0x000000001002c998  FFT_TOOLS%%FFT3D+0x144          
> 0x000000001002a2c4  FFT_TOOLS%%INVFFT+0x6a0          
> 0x00000000100109a0  CPMD2CUBE%%DO_DENS+0x1df8          
> 0x000000001000cd58  CPMD2CUBE%%CPMD2CUBE_PRINT+0x4b78          
> 0x0000000010013a88  MAIN+0x24          
> 0x0000000010000458  __start+0x218          
> sr8000.lrz-muenchen.de-308:
> 
> (FFT LIBRARY was -DFFT-DEFAULT in both cases) 
> 
> 
> ##############
> 
> 2) IBMSP3
> used Makefile section
> 
> ## IBM / AIX
> FC	= xlf90 
> FFLAGS	= -WF,"-D__AIX,-DFFT_ESSL" -qsuffix=cpp=F90 -O3 -qarch=pwr2
> -qtune=pwr2
> LFLAGS	= -O2 -qarch=pwr2 -qtune=pwr2 -bmaxdata:1500000000
> -bmaxstack:1500000000
> LIBS	=  -L/rzu/aix/lib -lesslp2
> #LIBS	= -L${HOME}/lib/fftw/lib -lfftw-double
> 
> ##############
> 
> ERROR:
> [pohlmann at n61] /home/pohlmann/cube $  cpmd2cube WANNIER_1.213
>  
> Illegal instruction(coredump)
> [pohlmann at n61] /home/pohlmann/cube $ 
> 
> 
> Can anyone help ?
> 
> Thanks a lot,
> 
> Magali Benoit
>