<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Use of openmpi versus Intel mpi, Cray, mvapich etc is not a Wien2k question. You need to ensure that you have a working mpi which you can compile against. Did you read <a href="http://www.serc.iisc.ac.in/message-passing-toolkit-cray/">http://www.serc.iisc.ac.in/message-passing-toolkit-cray/</a> and load the relevant modules?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 5, 2021 at 2:46 PM venky ch <<a href="mailto:chvenkateshphy@gmail.com">chvenkateshphy@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Wien2k users,</div><div><br></div><div>I have successfully installed the Wien2k_21 version at the HPC cluster (CrayXC40) of my institute (<a href="https://urldefense.com/v3/__http://www.serc.iisc.ac.in/supercomputer/for-traditional-hpc-simulations-sahasrat/__;!!Dq0X2DkFhyF93HkjWTBQKhk!A2s-LQjsmD04YdaQzr2YLkZJpb5Z89qbte3Zs6KmdFrPxjiDlx6PBZZ3FLJOQjHhvlJSrw$" target="_blank">http://www.serc.iisc.ac.in/supercomputer/for-traditional-hpc-simulations-sahasrat/</a>),. While running the parallel calculations there, I noticed a "lapw0_mpi: error" as given below. But when I submit the same job by removing the "-p" switch, it has been completed without errors. </div><div>The error has been given below,</div><div><br></div><div>============</div><div>/home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi: error while loading shared libraries: libmpi_usempif08.so.40: cannot open shared object file: No such file or directory<br>[1] Exit 127 mpirun -np 48 /home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi lapw0.def >> .time00<br>cat: No match.<br>grep: *scf1*: No such file or directory<br>grep: lapw2*.error: No such file or directory<br></div><div><br></div><div>=========</div><div><br></div><div>I did not find such a library in my MPI_ROOT/lib path and nowhere I found it within the cluster. I have searched on the internet for that library and found that it may be installed externally (<a href="https://urldefense.com/v3/__https://pkgs.org/download/libmpi_usempif08.so.40(openmpi-i386)__;!!Dq0X2DkFhyF93HkjWTBQKhk!A2s-LQjsmD04YdaQzr2YLkZJpb5Z89qbte3Zs6KmdFrPxjiDlx6PBZZ3FLJOQjF8maS7ZA$" target="_blank">https://pkgs.org/download/libmpi_usempif08.so.40(openmpi-i386)</a>). Kindly suggest to me what I should do, whether I miss something while linking available library paths or should I go with a new installation of that library..? </div><div><br></div><div>Your suggestions are really helpful to me.</div><div><br></div><div>the WIEN2k_OPTIONS are given below</div><div><br></div><div>==========</div><div>current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include<br>current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include<br>current:OMP_SWITCH:-qopenmp<br>current:OMP_SWITCHP:-qopenmp<br>current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br>current:DPARALLEL:'-DParallel'<br>current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<br>current:RP_LIBS:$(R_LIBS)<br>current:FFTWROOT:/opt/cray/pe/fftw/<a href="https://urldefense.com/v3/__http://3.3.8.3/x86_64/__;!!Dq0X2DkFhyF93HkjWTBQKhk!A2s-LQjsmD04YdaQzr2YLkZJpb5Z89qbte3Zs6KmdFrPxjiDlx6PBZZ3FLJOQjHO33HIvQ$" target="_blank">3.3.8.3/x86_64/</a><br>current:FFTW_VERSION:FFTW3<br>current:FFTW_LIB:lib<br>current:FFTW_LIBNAME:fftw3<br>current:LIBXCROOT:/home/proj/21/isuch/soft/cray/libxc/<br>current:LIBXC_FORTRAN:xcf03<br>current:LIBXC_LIBNAME:xc<br>current:LIBXC_LIBDNAME:lib<br>current:SCALAPACKROOT:$(MKLROOT)/lib/<br>current:SCALAPACK_LIBNAME:libmkl_scalapack_lp64<br>current:BLACSROOT:$(MKLROOT)/lib/<br>current:BLACS_LIBNAME:libmkl_blacs_intelmpi_lp64<br>current:ELPAROOT:<br>current:ELPA_VERSION:<br>current:ELPA_LIB:<br>current:ELPA_LIBNAME:<br>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<br>current:CORES_PER_NODE:24<br>current:MKL_TARGET_ARCH:intel64<br>===========</div><div><br></div><div>thanks</div><br clear="all"><div><div dir="ltr"><div dir="ltr">Venkatesh<div>Postdoctoral Fellow, </div><div>Department of Instrumentation and Applied Physics </div><div>IISc Bangalore, India</div></div></div></div></div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A2s-LQjsmD04YdaQzr2YLkZJpb5Z89qbte3Zs6KmdFrPxjiDlx6PBZZ3FLJOQjGvfiR2mw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A2s-LQjsmD04YdaQzr2YLkZJpb5Z89qbte3Zs6KmdFrPxjiDlx6PBZZ3FLJOQjGvfiR2mw$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!A2s-LQjsmD04YdaQzr2YLkZJpb5Z89qbte3Zs6KmdFrPxjiDlx6PBZZ3FLJOQjEHfpw6zA$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!A2s-LQjsmD04YdaQzr2YLkZJpb5Z89qbte3Zs6KmdFrPxjiDlx6PBZZ3FLJOQjEHfpw6zA$</a> <br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div>