Dear all, please help. I'm trying to build parallel QE-5.4.0 on hpc cluster. System parameters: 20 nodes with 2* E5-2680 Intel Xeon CPU (8 n), 128GiB RAM 300 GiB HDD arch: x86_64 Gentoo/Linux 3.2.59 GCC compilers, gfortran 4.8 OpenMPI, mpich-2 mpi-mpich2-1_5-x86_64
Autoconfig detects compilers and parallel environment correctly but links libraries: BLAS_LIBS = -L/opt/intel/composerxe-2013.0.080/mkl/lib/intel64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core BLAS_LIBS_SWITCH = external LAPACK_LIBS = LAPACK_LIBS_SWITCH = external ELPA_LIBS_SWITCH = disabled SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 FFT_LIBS = -lfftw3 MPI_LIBS = MASS_LIBS = AR = ar ARFLAGS = ruv RANLIB = ranlib FLIB_TARGETS = all LIBOBJS = ../clib/clib.a ../iotk/src/libiotk.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS) In this configuration "make" fails: _ _ _ _ _ _ test -d bin || mkdir bin ( cd FFTXlib ; make TLDEPS= all || exit 1 ) make[1]: Entering directory `/home/osvasilyev/QE/FFTXlib' mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__DFTI -D__MPI -D__PARA -D__SCALAPACK -I../include -I/include -c fft_types.f90 Warning: Nonexistent include directory "/include" mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__DFTI -D__MPI -D__PARA -D__SCALAPACK -I../include -I/include -c scatter_mod.f90 Warning: Nonexistent include directory "/include" mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__DFTI -D__MPI -D__PARA -D__SCALAPACK -I../include -I/include -c fft_scalar.f90 Warning: Nonexistent include directory "/include" In file included from fft_scalar.f90:27:0: fft_scalar.DFTI.f90:20:0: fatal error: mkl_dfti.f90: No such file or directory #include "mkl_dfti.f90" ^ compilation terminated. make[1]: *** [fft_scalar.o] Error 1 make[1]: Leaving directory `/home/osvasilyev/QE/FFTXlib' make: *** [libfft] Error 1 _ _ _ _ _ _ _ Then i tryed to build QE with MKL libraries following the Intel's manual, linking explicitlly ./configure --LIBDIRS=" -L/opt/intel/composerxe-2013.0.080/mkl/lib/intel64 -Wl, -lmkl_scalapack_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lgomp -lpthread -lm -ldl" . Configure says "The following libraries have been found: BLAS_LIBS=-L/opt/intel/composerxe-2013.0.080/mkl/lib/intel64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS= SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 FFT_LIBS=-lfftw3 parallel environments detected successfully" But compilation crushed again with same log. It's not clear for me what the errors occure. Directory "include" existed. When linking MKL breafly, the same. And there was any unsuccessful cases of configuration, with internal libs too. QE was builded only in configuration: LAPACK_LIBS = -latllapack, SCALAPACK_LIBS = , FFT_LIBS = -lfftw3, MPI_LIBS = -L/usr/lib/mpi/mpi-mpich2-1_5-x86_64/usr/lib64/ , but it works poorly. Examples go normally on -np 2..8, but jobs (scf, md, relax that start normally on local) always fail due to SEGFAULT. tryed -np 2..128. So I ask for advice, has anyone dealt sucesfully with QE on cluster with GFORTRAN? I suspect that gfortran+mkl+QE is unlivable, who knows some appropriate configurations? PS. Sysadmin's advices didn't help that's why I'm here) Sincerely, Eugenia W. Research engineer NRNU, Moscow.
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