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<span style="font-size: 14pt;">Dear Will and Nicola thank you for your fast reply.</span></div>
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<br>
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<span style="font-size: 14pt;">I recently compiled with openmpi, following Will's advice, there were some warnings about missing include directories for FoX and iotk, I believe, but I just ignored them. Then run the example again and this is the output:</span></div>
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******************************************************************************************************************************************************************</div>
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<span style="margin: 0px; font-family: monospace"><span style="margin: 0px; background-color: rgb(255, 255, 255)">[dbarcene@NGC2501 example01]$ ./run_example </span><br>
<br>
/home/dbarcene/qe-6.3/PW/examples/example01 : starting<span> </span><br>
<br>
This example shows how to use pw.x to calculate the total energy and<span> </span><br>
the band structure of four simple systems: Si, Al, Cu, Ni.<span> </span><br>
<br>
executables directory: /home/dbarcene/qe-6.3/bin<span> </span><br>
pseudo directory: /home/dbarcene/qe-6.3/pseudo<span> </span><br>
temporary directory: /home/dbarcene/qe-6.3/tempdir<span> </span><br>
checking that needed directories and files exist...<span> </span><br>
Downloading Si.pz-vbc.UPF to /home/dbarcene/qe-6.3/pseudo...<span> </span><br>
Downloading Al.pz-vbc.UPF to /home/dbarcene/qe-6.3/pseudo...<span> </span><br>
Downloading Cu.pz-d-rrkjus.UPF to /home/dbarcene/qe-6.3/pseudo...<span> </span><br>
Downloading Ni.pz-nd-rrkjus.UPF to /home/dbarcene/qe-6.3/pseudo... done<span> </span><br>
<br>
running pw.x as: mpirun -np 4 /home/dbarcene/qe-6.3/bin/pw.x -nk 1 -nd 1 -nb 1 -nt 1 <br>
<br>
running the scf calculation for Si... done<span> </span><br>
running the band-structure calculation for Si... done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
running the scf calculation for Al... done<span> </span><br>
running the band-structure calculation for Al... done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
running the scf calculation for Cu... done<span> </span><br>
running the band-structure calculation for Cu... done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
running the scf calculation for Ni... done<span> </span><br>
running the band-structure calculation for Ni... done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
running the scf calculation for Si... done<span> </span><br>
running the band-structure calculation for Si...Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
running the scf calculation for Al... done<span> </span><br>
running the band-structure calculation for Al...Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
running the scf calculation for Cu... done<span> </span><br>
running the band-structure calculation for Cu...Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
running the scf calculation for Ni... done<span> </span><br>
running the band-structure calculation for Ni...Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL<span> </span><br>
done<span> </span><br>
cleaning /home/dbarcene/qe-6.3/tempdir... done<span> </span><br>
<br>
/home/dbarcene/qe-6.3/PW/examples/example01 : done<br>
**************************************************************************************************************************************<br>
</span><span style="font-size: 14pt;"><br>
</span></div>
<div style="margin: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif">
<span style="font-size: 14pt;">Comparing the results for Si.cg.out with the reference there were no difference aside for the use of RAM. I can work with this build as long as it remains without bugs (I hope so). I also downloaded the virtual machine provided
by Nicola to take a look at it. </span></div>
<span style="font-size: 14pt;">Finally, I'll let you with the make.inc file I used for the first build with Intel MPI, as I'm a novice I might have done something wrong there that you could point out and discard any bugs related to software by doing so. Thanks
again.</span></div>
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<br>
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<span style="font-size: 16pt;">*************************************************************************************************************************</span><br>
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<br>
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<span style="font-size: 12pt;"># make.inc. Generated from make.inc.in by configure.</span><span><br>
</span>
<div><br>
</div>
<div><span style="font-size: 12pt;"># compilation rules</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">.SUFFIXES :</span><br>
</div>
<div><span style="font-size: 12pt;">.SUFFIXES : .o .c .f .f90</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># most fortran compilers can directly preprocess c-like directives: use</span><br>
</div>
<div><span style="font-size: 12pt;"># $(MPIF90) $(F90FLAGS) -c $<</span><br>
</div>
<div><span style="font-size: 12pt;"># if explicit preprocessing by the C preprocessor is needed, use:</span><br>
</div>
<div><span style="font-size: 12pt;"># $(CPP) $(CPPFLAGS) $< -o $*.F90</span><br>
</div>
<div><span style="font-size: 12pt;"># $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o</span><br>
</div>
<div><span style="font-size: 12pt;"># remember the tabulator in the first column !!!</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">.f90.o:</span><br>
</div>
<div><span style="font-size: 12pt;">$(MPIF90) $(F90FLAGS) -c $<</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># .f.o and .c.o: do not modify</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">.f.o:</span><br>
</div>
<div><span style="font-size: 12pt;">$(F77) $(FFLAGS) -c $<</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">.c.o:</span><br>
</div>
<div><span style="font-size: 12pt;">$(CC) $(CFLAGS) -c $<</span><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># Top QE directory, useful for locating libraries, linking QE with plugins</span><br>
</div>
<div><span style="font-size: 12pt;"># The following syntax should always point to TOPDIR:</span><br>
</div>
<div><span style="font-size: 12pt;">TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))</span><br>
</div>
<div><span style="font-size: 12pt;"># if it doesn't work, uncomment the following line (edit if needed):</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># TOPDIR = /home/dbarcene/qe-6.3</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># DFLAGS = precompilation options (possible arguments to -D and -U)</span><br>
</div>
<div><span style="font-size: 12pt;"># used by the C compiler and preprocessor</span><br>
</div>
<div><span style="font-size: 12pt;"># To use libxc (v>=3.0.1), add -D__LIBXC to DFLAGS</span><br>
</div>
<div><span style="font-size: 12pt;"># See include/defs.h.README for a list of options and their meaning</span><br>
</div>
<div><span style="font-size: 12pt;"># With the exception of IBM xlf, FDFLAGS = $(DFLAGS)</span><br>
</div>
<div><span style="font-size: 12pt;"># For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># MANUAL_DFLAGS = additional precompilation option(s), if desired</span><br>
</div>
<div><span style="font-size: 12pt;"># BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS</span><br>
</div>
<div><span style="font-size: 12pt;">MANUAL_DFLAGS =</span><br>
</div>
<div><span style="font-size: 12pt;">DFLAGS = -D__DFTI -D__MPI -D__LIBXC -D_SCALAPACK</span><br>
</div>
<div><span style="font-size: 12pt;">FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># IFLAGS = how to locate directories with *.h or *.f90 file to be included</span><br>
</div>
<div><span style="font-size: 12pt;"># typically -I$(TOPDIR)/include -I/some/other/directory/</span><br>
</div>
<div><span style="font-size: 12pt;"># the latter contains .e.g. files needed by FFT libraries</span><br>
</div>
<div><span style="font-size: 12pt;"># for libxc add -I/path/to/libxc/include/</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/ -I/opt/intel/mkl/include -I/opt/libxc/include/</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># MOD_FLAG = flag used by f90 compiler to locate modules</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">MOD_FLAG = -I</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># BASEMOD_FLAGS points to directories containing basic modules,</span><br>
</div>
<div><span style="font-size: 12pt;"># while BASEMODS points to the corresponding module libraries</span><br>
</div>
<div><span style="font-size: 12pt;"># Each Makefile can add directories to MODFLAGS and libraries to QEMODS</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/iotk/src \</span><br>
</div>
<div><span style="font-size: 12pt;"> $(MOD_FLAG)$(TOPDIR)/Modules \</span><br>
</div>
<div><span style="font-size: 12pt;"> $(MOD_FLAG)$(TOPDIR)/FFTXlib \</span><br>
</div>
<div><span style="font-size: 12pt;"> $(MOD_FLAG)$(TOPDIR)/LAXlib \</span><br>
</div>
<div><span style="font-size: 12pt;"> $(MOD_FLAG)$(TOPDIR)/UtilXlib \</span><br>
</div>
<div><span style="font-size: 12pt;"> $(MOD_FLAG)$(TOPDIR)/FoX/finclude</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># Compilers: fortran-90, fortran-77, C</span><br>
</div>
<div><span style="font-size: 12pt;"># If a parallel compilation is desired, MPIF90 should be a fortran-90</span><br>
</div>
<div><span style="font-size: 12pt;"># compiler that produces executables for parallel execution using MPI</span><br>
</div>
<div><span style="font-size: 12pt;"># (such as for instance mpif90, mpf90, mpxlf90,...);</span><br>
</div>
<div><span style="font-size: 12pt;"># otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)</span><br>
</div>
<div><span style="font-size: 12pt;"># If you have a parallel machine but no suitable candidate for MPIF90,</span><br>
</div>
<div><span style="font-size: 12pt;"># try to specify the directory containing "mpif.h" in IFLAGS</span><br>
</div>
<div><span style="font-size: 12pt;"># and to specify the location of MPI libraries in MPI_LIBS</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">MPIF90 = mpiifort</span><br>
</div>
<div><span style="font-size: 12pt;">F90 = ifort</span><br>
</div>
<div><span style="font-size: 12pt;">CC = mpiicc</span><br>
</div>
<div><span style="font-size: 12pt;">F77 = mpiifort</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 )</span><br>
</div>
<div><span style="font-size: 12pt;">GPU_ARCH=</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># CUDA runtime (Pascal: 8.0, Volta: 9.0)</span><br>
</div>
<div><span style="font-size: 12pt;">CUDA_RUNTIME=</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># CUDA F90 Flags</span><br>
</div>
<div><span style="font-size: 12pt;">CUDA_F90FLAGS=</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># C preprocessor and preprocessing flags - for explicit preprocessing,</span><br>
</div>
<div><span style="font-size: 12pt;"># if needed (see the compilation rules above)</span><br>
</div>
<div><span style="font-size: 12pt;"># preprocessing flags must include DFLAGS and IFLAGS</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">CPP = icc -E</span><br>
</div>
<div><span style="font-size: 12pt;">CPPFLAGS = $(DFLAGS) $(IFLAGS)</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># compiler flags: C, F90, F77</span><br>
</div>
<div><span style="font-size: 12pt;"># C flags must include DFLAGS and IFLAGS</span><br>
</div>
<div><span style="font-size: 12pt;"># F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">CFLAGS = -O3 -g -axAVX -mkl $(DFLAGS) $(IFLAGS)</span><br>
</div>
<div><span style="font-size: 12pt;">F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)</span><br>
</div>
<div><span style="font-size: 12pt;">FFLAGS = -O3 -g -axAVX -mkl -I/opt/intel/mkl/include/fftw</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># compiler flags without optimization for fortran-77</span><br>
</div>
<div><span style="font-size: 12pt;"># the latter is NEEDED to properly compile dlamch.f, used by lapack</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># compiler flag needed by some compilers when the main program is not fortran</span><br>
</div>
<div><span style="font-size: 12pt;"># Currently used for Yambo</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">FFLAGS_NOMAIN =</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># Linker, linker-specific flags (if any)</span><br>
</div>
<div><span style="font-size: 12pt;"># Typically LD coincides with F90 or MPIF90, LD_LIBS is empty</span><br>
</div>
<div><span style="font-size: 12pt;"># for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf90 -lxc</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">LD = mpiifort</span><br>
</div>
<div><span style="font-size: 12pt;">LDFLAGS = </span><br>
</div>
<div><span style="font-size: 12pt;">LD_LIBS = -L/opt/libxc/lib/ -lxcf90 -lxc</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># External Libraries (if any) : blas, lapack, fft, MPI</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># If you have nothing better, use the local copy via "--with-netlib" :</span><br>
</div>
<div><span style="font-size: 12pt;"># BLAS_LIBS = /your/path/to/espresso/LAPACK/blas.a</span><br>
</div>
<div><span style="font-size: 12pt;"># BLAS_LIBS_SWITCH = internal</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">BLAS_LIBS = -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_tbb_thread -lmkl_core -lpthread -ltbb -lstdc++ -lm -ldl
</span><br>
</div>
<div><span style="font-size: 12pt;">BLAS_LIBS_SWITCH = external</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># If you have nothing better, use the local copy via "--with-netlib" :</span><br>
</div>
<div><span style="font-size: 12pt;"># LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a</span><br>
</div>
<div><span style="font-size: 12pt;"># LAPACK_LIBS_SWITCH = internal</span><br>
</div>
<div><span style="font-size: 12pt;"># For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !</span><br>
</div>
<div><span style="font-size: 12pt;"># remember that LAPACK_LIBS precedes BLAS_LIBS in loading order</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">LAPACK_LIBS = -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_tbb_thread -lmkl_core -lpthread -ltbb -lstdc++ -lm -ldl
</span><br>
</div>
<div><span style="font-size: 12pt;">LAPACK_LIBS_SWITCH = external</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">SCALAPACK_LIBS = -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_tbb_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lpthread -ltbb -lstdc++ -lm -ldl
</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># nothing needed here if the the internal copy of FFTW is compiled</span><br>
</div>
<div><span style="font-size: 12pt;"># (needs -D__FFTW in DFLAGS)</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">FFT_LIBS = -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_tbb_thread -lmkl_core -lpthread -ltbb -lstdc++ -lm -ldl
</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># HDF5</span><br>
</div>
<div><span style="font-size: 12pt;">HDF5_LIB = </span><br>
</div>
<div><span style="font-size: 12pt;">FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\</span><br>
</div>
<div><span style="font-size: 12pt;"> -lFoX_utils -lFoX_fsys </span><br>
</div>
<div><span style="font-size: 12pt;">FOX_FLAGS = </span><br>
</div>
<div><span style="font-size: 12pt;"># For parallel execution, the correct path to MPI libraries must</span><br>
</div>
<div><span style="font-size: 12pt;"># be specified in MPI_LIBS (except for IBM if you use mpxlf)</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">MPI_LIBS = -L/opt/intel/impi/2019.1.144/intel64/lib -lmpi</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">MASS_LIBS = </span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># CUDA libraries</span><br>
</div>
<div><span style="font-size: 12pt;">CUDA_LIBS=</span><br>
</div>
<div><span style="font-size: 12pt;">CUDA_EXTLIBS = </span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">AR = ar</span><br>
</div>
<div><span style="font-size: 12pt;">ARFLAGS = ruv</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># ranlib command. If ranlib is not needed (it isn't in most cases) use</span><br>
</div>
<div><span style="font-size: 12pt;"># RANLIB = echo</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">RANLIB = ranlib</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;"># all internal and external libraries - do not modify</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">FLIB_TARGETS = all</span><br>
</div>
<div><br>
</div>
<div><span style="font-size: 12pt;">LIBOBJS = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a</span><br>
</div>
<div><span style="font-size: 12pt;">LIBS = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LD_LIBS)</span><br>
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<div><span style="font-size: 12pt;"># wget or curl - useful to download from network</span><br>
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<div><span style="font-size: 12pt;">WGET = wget -O</span><br>
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<div><span style="font-size: 12pt;"># Install directory - not currently used</span><br>
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<div><span style="font-size: 12pt;">PREFIX = /usr/local</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> en nombre de Will DeBenedetti <wjd74@cornell.edu><br>
<b>Enviado:</b> miércoles, 13 de febrero de 2019 17:16<br>
<b>Para:</b> Quantum Espresso users Forum<br>
<b>Asunto:</b> Re: [QE-users] Error while running Quantum Espresso with Intel MPI</font>
<div> </div>
</div>
<div class="" style="word-wrap:break-word; line-break:after-white-space">HI David,
<div class=""><br class="">
</div>
<div class="">Have you attempted to compile with MPICH or OpenMPI? If so, can you provide the output files after running an example calculation?</div>
<div class=""><br class="">
</div>
<div class="">Thanks,<br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Feb 13, 2019, at 5:11 PM, DAVID BARCENE <<a href="mailto:david.barcene@utp.ac.pa" class="">david.barcene@utp.ac.pa</a>> wrote:</div>
<br class="x_Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<br class="">
</div>
<div class="">
<div class="">
<div class="" style=""><span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:14pt">Hello, I'm new to quantum espresso and I'm having some issues while running the examples. I installed QE in my laptop (Lenovo Thinkpad E480, i7-8550U
running Fedora 29) using intel mpi to take advantage of the quad core cpu. </span>
<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:14pt">I have compiled QE using the intel fortran compiler and intel C compiler including the MKL provided by the Intel Paralell Studio XE 2019 update 1 cluster edition. No warnings
or errors were shown during the compilation but when I run the example ~/qe-6.3/PW/examples/example01 it just aborts. A forum suggested to set FI_LOG_LEVEL= debug to collect logs and this is the output I get:</span></div>
<div class="" style=""><span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:14pt"><br class="">
</span></div>
<div class="" style=""><font face="Calibri, Arial, Helvetica, sans-serif" class=""><span class="" style="font-size:18.6667px">********************************************************************************************************************************************</span></font></div>
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span class="" style="font-family:monospace"><span class="" style="background-color:rgb(255,255,255)">[dbarcene@NGC2501 example01]$ ./run_example </span><br class="">
<br class="">
/home/dbarcene/qe-6.3/PW/examples/example01 : starting <br class="">
<br class="">
This example shows how to use pw.x to calculate the total energy and <br class="">
the band structure of four simple systems: Si, Al, Cu, Ni. <br class="">
<br class="">
executables directory: /home/dbarcene/qe-6.3/bin <br class="">
pseudo directory: /home/dbarcene/qe-6.3/pseudo <br class="">
temporary directory: /home/dbarcene/qe-6.3/tempdir <br class="">
checking that needed directories and files exist... done <br class="">
<br class="">
running pw.x as: mpirun -np 4 /home/dbarcene/qe-6.3/bin/pw.x -nk 1 -nd 1 -nb 1 -nt 1 <br class="">
<br class="">
running the scf calculation for Si...Abort(1094543) on node 1 (rank 1 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:
<br class="">
MPIR_Init_thread(639)......: <br class="">
MPID_Init(860).............: <br class="">
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed (ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
<br class="">
Abort(1094543) on node 2 (rank 2 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:
<br class="">
MPIR_Init_thread(639)......: <br class="">
MPID_Init(860).............: <br class="">
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed (ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
<br class="">
Abort(1094543) on node 3 (rank 3 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:
<br class="">
MPIR_Init_thread(639)......: <br class="">
MPID_Init(860).............: <br class="">
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed (ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
<br class="">
Abort(1094543) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:
<br class="">
MPIR_Init_thread(639)......: <br class="">
MPID_Init(860).............: <br class="">
MPIDI_NM_mpi_init_hook(689): OFI addrinfo() failed (ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)
<br class="">
[cli_1]: readline failed <br class="">
forrtl: error (78): process killed (SIGTERM) <br class="">
Image PC Routine Line Source <br class="">
pw.x 0000000001A5EAC4 Unknown Unknown Unknown <br class="">
libpthread-2.28.s 00007FE6FEB3B030 Unknown Unknown Unknown <br class="">
pw.x 00000000011BF2F0 Unknown Unknown Unknown <br class="">
pw.x 0000000000CBA309 Unknown Unknown Unknown <br class="">
pw.x 0000000000CB9D37 Unknown Unknown Unknown <br class="">
pw.x 0000000000407286 Unknown Unknown Unknown <br class="">
pw.x 0000000000407222 Unknown Unknown Unknown <br class="">
libc-2.28.so 00007FE6FADC0413 __libc_start_main Unknown Unknown <br class="">
pw.x 000000000040712E Unknown Unknown Unknown <br class="">
forrtl: error (78): process killed (SIGTERM) <br class="">
Image PC Routine Line Source <br class="">
pw.x 0000000001A5EAC4 Unknown Unknown Unknown <br class="">
libpthread-2.28.s 00007F05A7AEF030 Unknown Unknown Unknown <br class="">
libpthread-2.28.s 00007F05A7AEDDC0 __read Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F05A65D399F Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F05A65D2D32 Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F05A4C158D0 Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F05A4CC6613 MPIR_Err_return_c Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F05A58AA299 MPI_Init Unknown Unknown <br class="">
libmpifort.so.12. 00007F05A40114EB MPI_INIT Unknown Unknown <br class="">
pw.x 0000000000CBA2F8 Unknown Unknown Unknown <br class="">
pw.x 0000000000CB9D37 Unknown Unknown Unknown <br class="">
pw.x 0000000000407286 Unknown Unknown Unknown <br class="">
pw.x 0000000000407222 Unknown Unknown Unknown <br class="">
libc-2.28.so 00007F05A3D74413 __libc_start_main Unknown Unknown <br class="">
pw.x 000000000040712E Unknown Unknown Unknown <br class="">
forrtl: error (78): process killed (SIGTERM) <br class="">
Image PC Routine Line Source <br class="">
pw.x 0000000001A5EAC4 Unknown Unknown Unknown <br class="">
libpthread-2.28.s 00007F73A282A030 Unknown Unknown Unknown <br class="">
libpthread-2.28.s 00007F73A2828DC0 __read Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F73A130E99F Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F73A130DD32 Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F739F9508D0 Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F739FA01613 MPIR_Err_return_c Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F73A05E5299 MPI_Init Unknown Unknown <br class="">
libmpifort.so.12. 00007F739ED4C4EB MPI_INIT Unknown Unknown <br class="">
pw.x 0000000000CBA2F8 Unknown Unknown Unknown <br class="">
pw.x 0000000000CB9D37 Unknown Unknown Unknown <br class="">
pw.x 0000000000407286 Unknown Unknown Unknown <br class="">
pw.x 0000000000407222 Unknown Unknown Unknown <br class="">
libc-2.28.so 00007F739EAAF413 __libc_start_main Unknown Unknown <br class="">
pw.x 000000000040712E Unknown Unknown Unknown <br class="">
forrtl: error (78): process killed (SIGTERM) <br class="">
Image PC Routine Line Source <br class="">
pw.x 0000000001A5EAC4 Unknown Unknown Unknown <br class="">
libpthread-2.28.s 00007F114000F030 Unknown Unknown Unknown <br class="">
libpthread-2.28.s 00007F114000DDC0 __read Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F113EAF399F Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F113EAF2D32 Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F113D1358D0 Unknown Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F113D1E6613 MPIR_Err_return_c Unknown Unknown <br class="">
libmpi.so.12.0.0 00007F113DDCA299 MPI_Init Unknown Unknown <br class="">
libmpifort.so.12. 00007F113C5314EB MPI_INIT Unknown Unknown <br class="">
pw.x 0000000000CBA2F8 Unknown Unknown Unknown <br class="">
pw.x 0000000000CB9D37 Unknown Unknown Unknown <br class="">
pw.x 0000000000407286 Unknown Unknown Unknown <br class="">
pw.x 0000000000407222 Unknown Unknown Unknown <br class="">
libc-2.28.so 00007F113C294413 __libc_start_main Unknown Unknown <br class="">
pw.x 000000000040712E Unknown Unknown Unknown <br class="">
Error condition encountered during test: exit status = 179 <br class="">
Aborting</span></div>
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span class="" style="font-family:monospace">***************************************************************************************************************************************</span></div>
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span class="" style="font-family:monospace"><br class="">
</span></div>
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span class="" style="font-family:monospace">Thanks in advance for any help you may provide.</span></div>
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span class="" style="font-family:monospace">All the best</span></div>
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span class="" style="font-family:monospace">David Barcene<br class="">
</span><br class="">
</div>
<div class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span class="" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt"><br class="">
</span></div>
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<div class="">
<div class="" style="color:rgb(0,0,0); letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; word-wrap:break-word; line-break:after-white-space">
<div class="">William DeBenedetti</div>
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<div class="">Cornell University</div>
<br class="">
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