Why don't you trust the configure? The configure can cover most scenarios. Most users should rely on the configure instead of modifying the make.inc by hand. Linux+OpenMP/IntelMPI+Intel compiler+MKL is very common and the configure can handle it very well. I can handle BG/Q or Cray machines without touch make.inc. In your case, if you sourced the intel parallel studio environment script, then only need ./configure MPIF90=mpif90 CC=icc --with-scalapack=intel MPI is enabled by default, if you want openmp just add --enable-openmp.
To accelerate compilation, you can use -j with make. The parallel compilation is well maintained at least for pw. I never have issue with make -j 16 pw. For other target, you can try parallel compilation but may have some dependency not well maintained. Ye =================== Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory 2018-08-07 19:55 GMT-05:00 Aziz Fall <af...@umich.edu>: > I noticed that after I reconfigured and I looked at my make.inc file, my > MPI_LIBS and LAPACK_LIPS paths that I specified beforehand were erased, > will this affect the pw.x program from running parallely after it finishes > compiling, I am asking now because it will take a while to finish compiling. > > On Tue, Aug 7, 2018 at 8:41 PM, Aziz Fall <af...@umich.edu> wrote: > >> ok I'll try that and let you know >> >> On Tue, Aug 7, 2018 at 8:28 PM, Ye Luo <xw111lu...@gmail.com> wrote: >> >>> Your mpi wrapper mpif90 is using gfortran underneath from the ldd pw.x >>> output. >>> Could you add MPIF90=mpiifort in your configure line? >>> But I'm not sure if this is the real problem. >>> Ye >>> >>> >>> =================== >>> Ye Luo, Ph.D. >>> Leadership Computing Facility >>> Argonne National Laboratory >>> >>> 2018-08-07 19:24 GMT-05:00 Aziz Fall <af...@umich.edu>: >>> >>>> no I am using the same machine for the build and run, its a workstation >>>> with 32 cores >>>> >>>> On Tue, Aug 7, 2018 at 8:22 PM, Ye Luo <xw111lu...@gmail.com> wrote: >>>> >>>>> Did you build the code and run it on different machines? Ye >>>>> >>>>> =================== >>>>> Ye Luo, Ph.D. >>>>> Leadership Computing Facility >>>>> Argonne National Laboratory >>>>> >>>>> 2018-08-07 19:18 GMT-05:00 Aziz Fall <af...@umich.edu>: >>>>> >>>>>> ok so regardless of whether I run pw.x with mpirun or not I get the >>>>>> same error saying pw.x: symbol lookup error: >>>>>> /usr/lib/libblacsCinit-openmpi.so.1: >>>>>> undefined symbol: ompi_mpi_comm_world >>>>>> >>>>>> when I do which mpirun I get /opt/intel/compilers_and_l >>>>>> ibraries_2018.3.222/linux/mpi/intel64/bin/mpirun so its very weird >>>>>> >>>>>> On Tue, Aug 7, 2018 at 8:14 PM, Ye Luo <xw111lu...@gmail.com> wrote: >>>>>> >>>>>>> Everything seems good. I'm wondering if it is the problem of your >>>>>>> mpirun. >>>>>>> Could you run pw.x directly without mpirun? >>>>>>> If you type "which mpirun" on the machine your are running, is it >>>>>>> from the intel parallel studio folder since you said you are using Intel >>>>>>> MPI. >>>>>>> Ye >>>>>>> >>>>>>> =================== >>>>>>> Ye Luo, Ph.D. >>>>>>> Leadership Computing Facility >>>>>>> Argonne National Laboratory >>>>>>> >>>>>>> 2018-08-07 19:07 GMT-05:00 Aziz Fall <af...@umich.edu>: >>>>>>> >>>>>>>> yeah so when I type ldd pw.x I get the following >>>>>>>> >>>>>>>> linux-vdso.so.1 => (0x00007ffffcb9e000) >>>>>>>> libmkl_scalapack_lp64.so => /opt/intel/compilers_and_libra >>>>>>>> ries_2018.3.222/linux/mkl/lib/intel64_lin/libmkl_scalapack_lp64.so >>>>>>>> (0x00007ffed7300000) >>>>>>>> libmkl_blacs_intelmpi_lp64.so => >>>>>>>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/ >>>>>>>> intel64_lin/libmkl_blacs_intelmpi_lp64.so (0x00007ffed70b0000) >>>>>>>> libmkl_gf_lp64.so => /opt/intel/compilers_and_libra >>>>>>>> ries_2018.3.222/linux/mkl/lib/intel64_lin/libmkl_gf_lp64.so >>>>>>>> (0x00007ffed65a0000) >>>>>>>> libmkl_sequential.so => /opt/intel/compilers_and_libra >>>>>>>> ries_2018.3.222/linux/mkl/lib/intel64_lin/libmkl_sequential.so >>>>>>>> (0x00007ffed5130000) >>>>>>>> libmkl_core.so => /opt/intel/compilers_and_libra >>>>>>>> ries_2018.3.222/linux/mkl/lib/intel64_lin/libmkl_core.so >>>>>>>> (0x00007ffed10fe000) >>>>>>>> libmpifort.so.12 => /opt/intel/compilers_and_libra >>>>>>>> ries_2018.3.222/linux/mpi/intel64/lib/libmpifort.so.12 >>>>>>>> (0x00007ffed0d40000) >>>>>>>> libmpi.so.12 => /opt/intel/compilers_and_libra >>>>>>>> ries_2018.3.222/linux/mpi/intel64/lib/libmpi.so.12 >>>>>>>> (0x00007ffed00b0000) >>>>>>>> libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 >>>>>>>> (0x00007ffecfe70000) >>>>>>>> libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 >>>>>>>> (0x00007ffecfb40000) >>>>>>>> libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 >>>>>>>> (0x00007ffecf830000) >>>>>>>> libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 >>>>>>>> (0x00007ffecf610000) >>>>>>>> libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 >>>>>>>> (0x00007ffecf240000) >>>>>>>> libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 >>>>>>>> (0x00007ffecf020000) >>>>>>>> librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 >>>>>>>> (0x00007ffecee10000) >>>>>>>> /lib64/ld-linux-x86-64.so.2 (0x00007ffed7e00000) >>>>>>>> libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 >>>>>>>> (0x00007ffecebc0000) >>>>>>>> >>>>>>>> I am not sure I know what to make of this though, do you have an >>>>>>>> idea by any chance? >>>>>>>> >>>>>>>> Sincerely Aziz Fall >>>>>>>> >>>>>>>> On Tue, Aug 7, 2018 at 7:48 PM, Ye Luo <xw111lu...@gmail.com> >>>>>>>> wrote: >>>>>>>> >>>>>>>>> $ldd pw.x. >>>>>>>>> What prints out? >>>>>>>>> It seems that /usr/lib/libblacsCinit-openmpi.so.1 get into your >>>>>>>>> binary at a certain point. But it should not. >>>>>>>>> This is the blacs from your OS used by scalapack but it is >>>>>>>>> supposed to be the Intel one. >>>>>>>>> Ye >>>>>>>>> >>>>>>>>> =================== >>>>>>>>> Ye Luo, Ph.D. >>>>>>>>> Leadership Computing Facility >>>>>>>>> Argonne National Laboratory >>>>>>>>> >>>>>>>>> 2018-08-07 18:21 GMT-05:00 Aziz Fall <af...@umich.edu>: >>>>>>>>> >>>>>>>>>> so I changed the options in configure like you suggested with the >>>>>>>>>> --with-scalapack=intel but I still get the same error after >>>>>>>>>> re-compiling. >>>>>>>>>> Do you have any further suggestions? >>>>>>>>>> >>>>>>>>>> On Tue, Aug 7, 2018 at 6:22 PM, Aziz Fall <af...@umich.edu> >>>>>>>>>> wrote: >>>>>>>>>> >>>>>>>>>>> No, I did not add that configuration as part of configure but I >>>>>>>>>>> did change the make.inc >>>>>>>>>>> >>>>>>>>>>> to have 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 and >>>>>>>>>>> MPI_LIBS = -L/opt/intel/impi/2018.3.222/lib64/ -lmpi, is >>>>>>>>>>> that not enough or should I configure it again with the exact >>>>>>>>>>> options >>>>>>>>>>> --with-scalapack=intel? >>>>>>>>>>> >>>>>>>>>>> Thank You, >>>>>>>>>>> Sincerely Aziz Fall >>>>>>>>>>> >>>>>>>>>>> On Tue, Aug 7, 2018 at 6:04 PM, Ye Luo <xw111lu...@gmail.com> >>>>>>>>>>> wrote: >>>>>>>>>>> >>>>>>>>>>>> That seems for openmpi. >>>>>>>>>>>> Did you put --with-scalapack=intel when you run configure? >>>>>>>>>>>> Ye >>>>>>>>>>>> >>>>>>>>>>>> =================== >>>>>>>>>>>> Ye Luo, Ph.D. >>>>>>>>>>>> Leadership Computing Facility >>>>>>>>>>>> Argonne National Laboratory >>>>>>>>>>>> >>>>>>>>>>>> 2018-08-07 16:42 GMT-05:00 Aziz Fall <af...@umich.edu>: >>>>>>>>>>>> >>>>>>>>>>>>> Dear Quantum espresso team, >>>>>>>>>>>>> >>>>>>>>>>>>> So recently I have been trying to run the executable pw.x on >>>>>>>>>>>>> the bin directory. I pass in my input and output file >>>>>>>>>>>>> appropriately, and I >>>>>>>>>>>>> am using intel's Parallel studio compiler, with intel MPI. but >>>>>>>>>>>>> when I run >>>>>>>>>>>>> the program I get the following error >>>>>>>>>>>>> >>>>>>>>>>>>> pw.x: symbol lookup error: /usr/lib/libblacsCinit-openmpi.so.1: >>>>>>>>>>>>> undefined symbol: ompi_mpi_comm_world >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> my LD_LIBRARY_PATH is the following >>>>>>>>>>>>> >>>>>>>>>>>>> LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2018.3.22 >>>>>>>>>>>>> 2/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2 >>>>>>>>>>>>> 018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_librari >>>>>>>>>>>>> es_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/comp >>>>>>>>>>>>> ilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/op >>>>>>>>>>>>> t/intel/compilers_and_libraries_2018.3.222/linux/compiler/li >>>>>>>>>>>>> b/intel64:/opt/intel/compilers_and_libraries_2018.3.222/linu >>>>>>>>>>>>> x/compiler/lib/intel64_lin:/opt/intel/compilers_and_librarie >>>>>>>>>>>>> s_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_ >>>>>>>>>>>>> libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_ >>>>>>>>>>>>> and_libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/co >>>>>>>>>>>>> mpilers_and_libraries_2018.3.222/linux/compiler/lib/intel64_ >>>>>>>>>>>>> lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/ >>>>>>>>>>>>> lib/intel64_lin:/opt/intel/compilers_and_libraries_2018.3.22 >>>>>>>>>>>>> 2/linux/tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libr >>>>>>>>>>>>> aries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/deb >>>>>>>>>>>>> ugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/intel64/ >>>>>>>>>>>>> lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ >>>>>>>>>>>>> daal/lib/intel64_lin:/opt/intel/compilers_and_libraries_2018 >>>>>>>>>>>>> .3.222/linux/mpi/intel64/lib:/opt/intel/compilers_and_librar >>>>>>>>>>>>> ies_2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_li >>>>>>>>>>>>> braries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel >>>>>>>>>>>>> /compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_ >>>>>>>>>>>>> lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/ >>>>>>>>>>>>> compiler/lib/intel64:/opt/intel/compilers_and_libraries_ >>>>>>>>>>>>> 2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/ >>>>>>>>>>>>> compilers_and_libraries_2018.3.222/linux/mpi/intel64/lib:/ >>>>>>>>>>>>> opt/intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/ >>>>>>>>>>>>> lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/ >>>>>>>>>>>>> ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018. >>>>>>>>>>>>> 3.222/linux/compiler/lib/intel64_lin:/opt/intel/ >>>>>>>>>>>>> compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_ >>>>>>>>>>>>> lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/ >>>>>>>>>>>>> tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_ >>>>>>>>>>>>> 2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/ >>>>>>>>>>>>> debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/ >>>>>>>>>>>>> intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/ >>>>>>>>>>>>> linux/daal/lib/intel64_lin:/opt/intel/compilers_and_librar >>>>>>>>>>>>> ies_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compile >>>>>>>>>>>>> rs_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/ >>>>>>>>>>>>> compilers_and_libraries_2018.3.222/linux/compiler/lib/intel >>>>>>>>>>>>> 64_lin:/opt/intel/compilers_and_libraries_2018.3.222/ >>>>>>>>>>>>> linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_librar >>>>>>>>>>>>> ies_2018.3.222/linux/compiler/lib/intel64:/opt/intel/ >>>>>>>>>>>>> compilers_and_libraries_2018.3.222/linux/compiler/lib/intel >>>>>>>>>>>>> 64_lin:/opt/intel/compilers_and_libraries_2018.3.222/ >>>>>>>>>>>>> linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_ >>>>>>>>>>>>> 2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_ >>>>>>>>>>>>> libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/ >>>>>>>>>>>>> compilers_and_libraries_2018.3.222/linux/compiler/lib/ >>>>>>>>>>>>> intel64_lin:/opt/intel/compilers_and_libraries_2018. >>>>>>>>>>>>> 3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_ >>>>>>>>>>>>> libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/ >>>>>>>>>>>>> intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/ >>>>>>>>>>>>> intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/ >>>>>>>>>>>>> intel/debugger_2018/libipt/intel64/lib:/opt/intel/compile >>>>>>>>>>>>> rs_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/ >>>>>>>>>>>>> opt/intel/compilers_and_libraries_2018.3.222/linux/daal/../ >>>>>>>>>>>>> tbb/lib/intel64_lin/gcc4.4 >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> any help will be highly appreciated. Thanks in advanced >>>>>>>>>>>>> >>>>>>>>>>>>> Sincerely Aziz Fall >>>>>>>>>>>>> >>>>>>>>>>>>> _______________________________________________ >>>>>>>>>>>>> users mailing list >>>>>>>>>>>>> users@lists.quantum-espresso.org >>>>>>>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> _______________________________________________ >>>>>>>>>>>> users mailing list >>>>>>>>>>>> users@lists.quantum-espresso.org >>>>>>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>> >>>>>>>>>> _______________________________________________ >>>>>>>>>> users mailing list >>>>>>>>>> users@lists.quantum-espresso.org >>>>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> _______________________________________________ >>>>>>>>> users mailing list >>>>>>>>> users@lists.quantum-espresso.org >>>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> _______________________________________________ >>>>>>>> users mailing list >>>>>>>> users@lists.quantum-espresso.org >>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>>> >>>>>>> >>>>>>> >>>>>>> _______________________________________________ >>>>>>> users mailing list >>>>>>> users@lists.quantum-espresso.org >>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>> >>>>>> >>>>>> >>>>>> _______________________________________________ >>>>>> users mailing list >>>>>> users@lists.quantum-espresso.org >>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>> >>>>> >>>>> >>>>> _______________________________________________ >>>>> users mailing list >>>>> users@lists.quantum-espresso.org >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>> >>>> >>>> >>>> _______________________________________________ >>>> users mailing list >>>> users@lists.quantum-espresso.org >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>> >>> >>> _______________________________________________ >>> users mailing list >>> users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >> >> > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
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