issues in compiling cp2k on IBM-BG.Q

[Luca]

Dear Developers 

 

I am trying to install the release 2.6.1 of CP2K on a IBM/BG-Q system. I 
did several attempts but without any success. I used the arch file prepared 
by the system manager to install the old (2.4) version of cp2k (please look 
at the end of this mail).  Using that file I was able to compile the code 
with just a warning :

 

###############################

* /opt/ibmcmp/xlf/bg/14.1/bglib64/libxlopt.a(cblas.64.o):(.text+0xe4): 
warning: Using 'dlopen' in statically linked applications requires at 
runtime the shared libraries from the glibc version used for linking*

###############################

 

 

Notwithstanding  I got the executable, unfortunately it does not run 
properly in the sense that it always crashes at the beginning of the scf 
procedure:

 

 

###############################

*SCF WAVEFUNCTION OPTIMIZATION*

 

*  Step     Update method      Time    Convergence         Total energy    
Change*

*  
------------------------------------------------------------------------------*

*2015-05-16 23:51:40.820 (WARN ) [0x400013291e0] 
:3119263:ibm.runjob.client.Job: terminated by signal 11*

*2015-05-16 23:51:40.820 (WARN ) [0x400013291e0] 
:3119263:ibm.runjob.client.Job: abnormal termination by signal 11 from rank 
0*

#############################

 

 

I did a second attempt modifying the arch file IBM-BGQ-MPI.psmp that is 
present in the arch dir of the release 2.6.1. In that case the compilation 
procedure finishes with the following lines:

 

##################################

*** cp_parser_ilist_methods   === End of Compilation 1 ===*

*** ai_coulomb   === End of Compilation 1 ===*

*/opt/ibmcmp/xlf/bg/14.1/bin/.orig/bgxlf90_r: 1501-224 (S) fatal error in 
/opt/ibmcmp/xlf/bg/14.1/exe/ipa: signal 9 received*

*make[3]: *** [grid_fast.o] Error 251*

*make[3]: *** Waiting for unfinished jobs....*

*1501-510  Compilation successful for file cp_parser_ilist_methods.f90.*

*1501-510  Compilation successful for file memory_utilities.f90.*

*1501-510  Compilation successful for file tmc_move_types.f90.*

*1501-510  Compilation successful for file ai_onecenter.f90.*

*1501-510  Compilation successful for file optimize_basis_types.f90.*

*1501-510  Compilation successful for file ai_coulomb.f90.*

*1501-510  Compilation successful for file 
hfx_compression_core_methods.f90.*

*make[2]: *** [all] Error 2*

*make[1]: *** [psmp] Error 2*

*make: *** [all] Error 2*

################################

 

Could you please help me with these issues? 

 

Thank you in advance and best regards

 

Luca 

 

 

 

 

 

 

ARCH file first attempt.

#############

LAPACK_LIB          =/cineca/prod/libraries/lapack/3.4.1/bgq-xl--1.0/lib

SCALAPACK_LIB   =/cineca/prod/libraries/scalapack/2.0.2/bgq-xl--1.0/lib

LIBINT_INCL     =/cineca/prod/libraries/libint/2.0/bgq-xl--1.0/include

LIBINT_LIB      =/cineca/prod/libraries/libint/2.0/bgq-xl--1.0/lib

FFT_LIB         =/cineca/prod/libraries/fftw/3.3.3/bgq-xl--1.0/lib

FFT_INC         =/cineca/prod/libraries/fftw/3.3.3/bgq-xl--1.0/include

ESSL_LIB        =/opt/ibmmath/essl/5.1/lib64

 

CC       = bgxlc_r

CPP      = cpp -traditional -E  -I$(FFT_INC) -I$(LIBINT_INCL) 
-I$(LIBINT_INCL)/libint -I$(LIBINT_INCL)/libderiv

 

FC       = mpixlf95_r

LD       = mpixlf95_r

AR       = ar -r

 

DFLAGS   =-D__AIX -D__ESSL -D__parallel -D__FFTW3 -D__BLACS -D__SCALAPACK 
-D__LIBINT -D__LIBXC2

 

CPPFLAGS = -C $(DFLAGS) -P

 

FCFLAGS  = -qnosave -O3 -qfullpath -qstrict -qarch=qp -qtune=qp 
-I$(FFT_INC) -tchbI -I$(LIBINT_INCL) -I$(LIBINT_INCL)/libint 
-I$(LIBINT_INCL)/libderiv

 

FCFLAGS_NOOMP  = -qnosave -O3 -qfullpath -qstrict -qarch=qp  -qtune=qp  
-I$(FFT_INC) -tchbI

 

LDFLAGS  = $(FCFLAGS) -O3 -qstrict -qfullpath  -qarch=qp -qtune=qp  
-qnosave -I$(FFT_INC) -tchbI -I$(LIBINT_INCL) -I$(LIBINT_INCL)/libint 
-I$(LIBINT_INCL)/libderiv  -L$(ESSL_LIB) -lesslsmpbg

 

LIBS      = -L$(SCALAPACK_LIB) -lscalapack  -L$(LAPACK_LIB) -llapack 
-L$(ESSL_LIB) -lesslsmpbg -lxlsmp -L$(FFT_LIB) -lfftw3 -lfftw3_omp -tchbI 
-L$(LIBINT_LIB) -lderiv -lint -L$(LIBXC_LIB) -lxc

 

OBJECTS_ARCHITECTURE = machine_aix.o

 

 

 

 

ARCH FILE second attempt:

#######################

CC       = mpixlc

CPP      = cpp -E

FC       = mpixlf95_r

LD       = mpixlf95_r

AR       = ar -r

 

DFLAGS   = -D__AIX -D__FFTW3 -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK

CPPFLAGS = -C $(DFLAGS) -P -traditional 
-I/cineca/prod/libraries/fftw/3.3.3/bgq-xl--1.0/include

FCFLAGS  = -O3 -qhot -g -qsmp=omp -qstrict -qarch=qp -qtune=qp -qmaxmem=-1 \

           -I/opt/ibmmath/essl/5.1/include \

           -I/cineca/prod/libraries/fftw/3.3.3/bgq-xl--1.0/include

 

LDFLAGS  = $(FCFLAGS) -Wl,--allow-multiple-definition

 

LIBS    = -L/cineca/prod/libraries/fftw/3.3.3/bgq-xl--1.0/lib -lfftw3_mpi 
-lfftw3_omp -lfftw3 -lfftw3f_mpi -lfftw3f_omp -lfftw3f \

          
/cineca/prod/libraries/scalapack/2.0.2/bgq-xl--1.0/lib/libscalapack.a 
/cineca/prod/libraries/blacs/1.1/bgq-gnu--4.4.6/lib/libblacsF77init.a \

          
/cineca/prod/libraries/blacs/1.1/bgq-gnu--4.4.6/lib/libblacsCinit.a 
/cineca/prod/libraries/blacs/1.1/bgq-gnu--4.4.6/lib/libblacs.a \

          /shared/project/data/userexternal /CP2K/lapack-3.5.0/liblapack.a \

          /opt/ibmmath/essl/5.1/lib64/libesslbg.a \

          /opt/ibmcmp/xlmass/bg/7.3/bglib64/libmass.a

 

OBJECTS_ARCHITECTURE = machine_aix.o
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