[CPMD-list] Problem with cpmd2cube

[Magali BENOIT]

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

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