mirror of https://gitlab.com/QEF/q-e.git
44 lines
1.8 KiB
Plaintext
44 lines
1.8 KiB
Plaintext
Info by Carlo Cavazzoni, Sept. 2012, valid for QE v.5.0.x on machine
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Fermi (BG/Q) at CINECA, Bologna (see below for update):
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module purge
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module load bgq-xl/1.0
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module load essl/5.1
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module load lapack/3.4.1--bgq-xl--1.0
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module load scalapack/2.0.2--bgq-xl--1.0
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module load mass/7.3--bgq-xl--1.0
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export BLAS_LIBS="-L$ESSL_LIB -lesslsmpbg"
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export LAPACK_LIBS=$LAPACK_LIB/liblapack.a
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export SCALAPACK_LIBS=$SCALAPACK_LIB/libscalapack.a
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./configure --enable-openmp --with-scalapack
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make all
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During the compilation the compiler will complain with the error:
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"functionals.f90", 1500-004 (U) INTERNAL COMPILER ERROR while compiling
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wpbe_analy_erfc_approx_grad. Compilation ended. [...]
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1501-511 Compilation failed for file functionals.f90.
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make[1]: *** [functionals.o] Error 1
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make[1]: Leaving directory `/fermi/home/userinternal/ccavazzo/espresso/flib'
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make: *** [libs] Error 2
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go to the directory "flib", and compile "by hand" functionals.f90 with
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the command:
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$ mpixlf90_r -qalias=noaryovrlp:nointptr -O2 -qstrict -qdpc=e -qsuffix=cpp=f90
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-WF,-D__XLF,-D__FFTW,-D__MASS,-D__MPI,-D__PARA,-D__SCALAPACK,-D__OPENMP
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-I../include -I../iotk/src -I../Modules -I. -c functionals.f90
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go back to the espresso home dir and restart with "make all".
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*** Updated october 2012:
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1) use -D__LINUX_ESSL instead of -D__FFTW (essl fft seems slightly better)
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2) use -D__ELPA (elpa gives better performance and scalability with
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diagonalization at gamma)
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DFLAGS = -D__XLF -D__LINUX_ESSL -D__MASS -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP -D__ELPA
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FDFLAGS = -D__XLF,-D__LINUX_ESSL,-D__MASS,-D__MPI,-D__PARA,-D__SCALAPACK,-D__OPENMP,-D__ELPA
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3) link with /bgsys/drivers/ppcfloor/comm/xl.ndebug/bin/mpixlf90_r compiler
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it links the version of the mpi library that does not contains the debug code
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LD = /bgsys/drivers/ppcfloor/comm/xl.ndebug/bin/mpixlf90_r
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