compiling cp2k-3.0 on blugene/q

jorge alarcon alar... at gmail.com
Sun Mar 6 12:52:10 UTC 2016


Hello cp2k users and developers,
I am a new user. I am trying to compile cp2k on an IBM blugene/Q using the 
standard makefile provided by calling the following script:

   #!/bin/bash

   cd $HOME/cp2k/cp2k/makefiles

   module purge all

   module load xl
   module load lapack/xl
   module load scalapack/xl
   module load fftw/xl/3.3.4 
 
   module list


   make -j 4 ARCH=IBM-BGQ-MPI VERSION=psmp 
   ##make ARCH=IBM-BGQ-MPI VERSION=psmp

and i get the following error: 
   
   /gpfs/u/home/TSDM/TSDMjral/cp2k/cp2k/src/pw/fft/fftw3_lib.F:450: error: 
fftw3.f: No such file or directory
   make[3]: *** [fftw3_lib.o] Error 1

I would appreciate any help that you could provide. Also, on a side note, 
when i make without the -j option it tells me htat it cannot findthe 
lapack, scalapack, and blass libraries. 
I do not know if it may be related.

Jorge

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