<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><span style="font-size: 14px;"> Dear all,<br> I compile wien2k 11</span><span style="font-size: 14px;"> on linux centos 5.5 with icc , ifort 11.1, openmpi mpif90, and mkl(</span><span style="font-size: 14px;">combined with ifort compiler,) with the following parameter in $WIENROOT/OPTIONS:<br></span><blockquote><span style="font-size: 14px;">current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -i-static</span><br><span style="font-size: 14px;">current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -i-static</span><br><span style="font-size: 14px;">current:LDFLAGS:$(FOPT) -L/home/yljia/intel/Compiler/11.1/072/mkl/lib/em64t -pthread</span><br><span style="font-size: 14px;">current:DPARALLEL:'-DParallel'</span><br><span style="font-size: 14px;">current:R_LIBS:$(MKLROOT)/lib/em64t/libmkl_lapack95_lp64.a -Wl,--start-group $(MKLROOT!
)/lib/em64t/libmkl_intel_lp64.a $(MKLROOT)/lib/em64t/libmkl_intel_thread.a $(MKLROOT)/lib/em64t/libmkl_core.a -Wl,--end-group -openmp -lpthread -lm -lguide</span><br><span style="font-size: 14px;">current:RP_LIBS:$(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a $(MKLROOT)/lib/em64t/libmkl_solver_lp64.a -Wl,--start-group $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a $(MKLROOT)/lib/em64t/libmkl_intel_thread.a $(MKLROOT)/lib/em64t/libmkl_core.a $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lpthread -lm /home/yljia/compiler_library/fftw-2.1.5/lib/libfftw_mpi.a /home/yljia/compiler_library/fftw-2.1.5/lib/libfftw.a $(R_LIBS)</span><br><span style="font-size: 14px;">current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</span><br></blockquote>and in my submitted shell script I add<br><blockquote>source ~/.cshrc<br>source /home/yljia/intel/Compiler/11.1/073/bin/iccvars.csh intel64<br>source /home/yljia/intel/Compiler/11.1/072/bin/ifortvars.csh intel64<br>source /home!
/yljia/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.csh<br>setenv LD_LIBRARY_PATH /home/yljia/compiler_library/fftw-2.1.5/lib:$LD_LIBRARY_PATH<br>set path = (/home/yljia/compiler_library/openmpi-1.6.1/bin $path)<br>setenv LD_LIBRARY_PATH /home/yljia/compiler_library/openmpi-1.6.1/lib:$LD_LIBRARY_PATH<br>setenv OMP_NUM_THREADS 1<br>setenv MKL_NUM_THREADS 1<br></blockquote><span style="font-size: 14px;"> The program can run in non parallel mode, k point paralle(one node and multi nodes, USE_REMOTE= 0 and 1). But in mpi
parallel mode , there are two case:<br>1). On one node--The </span><span style="font-size: 14px;"><span style="font-size: 14px;">run_lapw</span> program can run with MPI_REMOTE=0, but can not run at lapw1 when </span><span style="font-size: 14px;">MPI_REMOTE=1 with error messages in STDOUT like(NOTE:</span><span style="font-size: 14px;"><span style="font-size: 14px;">there is libmpi_f90.so.1 in $OpenmpiRoot/lib/</span>):<br></span><blockquote><span style="font-size: 14px;">/home/yljia/software/wien2k_11/lapw1_mpi: error while loading shared libraries: libmpi_f90.so.1: cannot open shared object file: No such file or directory</span><br><span style="font-size: 14px;">/home/yljia/software/wien2k_11/lapw1_mpi: error while loading shared libraries: libmpi_f90.so.1: cannot open shared object file: No such file or directory</span><br><span style="font-size: 14px;"></span></blockquote><span style="font-size: 14px;">2). On two nodes--The run_lapw program can not run </span><span styl!
e="font-size: 14px;"><span style="font-size: 14px;">at lapw1 </span>with </span><span style="font-size: 14px;">MPI_REMOTE=0 or </span><span style="font-size: 14px;">MPI_REMOTE=1. When </span><span style="font-size: 14px;">MPI_REMOTE=0 the error messages are like:<br></span><blockquote>There are no allocated resources for the application<br> /home/yljia/software/wien2k_11/lapw1_mpi<br>that match the requested mapping:<br> .machine5<br>Verify that you have mapped the allocated resources properly using the<br>--host or --hostfile specification.<br></blockquote><span style="font-size: 14px;">When </span><span style="font-size: 14px;">MPI_REMOTE=1 the error messages are like:</span><blockquote>/home/yljia/software/wien2k_11/lapw1_mpi: error while loading shared libraries: libmpi_f90.so.1: cannot open shared object file: No such file or directory<br>/home/yljia/software/wien2k_11/lapw1_mpi: error while loading shared libraries: libmpi_f90.so.1: cannot open share!
d object file: No such file or directory<br><br></blockquote>Best regards,<br>Jia Yalei<br><blockquote><span style="font-size: 14px;"></span></blockquote></div>