<div dir="ltr"><div dir="ltr">Prof. Marks,<div> </div><div>Thanks for your email. Due to the work from home option here, I am unable to catch them personally. However, I may be sure that I can make out the job script successfully which generates the .machines file as given below (for a total 132 irreducible k-points). Here are the details of the things you mentioned.  Please, have a look at them and let me know If i need to change anything before re-compile the code.</div><div><br></div><div>======== WIEN2k_SYSTEM ====</div><div>linuxifc<br></div><div><br></div><div>========== WIEN2k_MPI ======</div><div>MPI<br></div><div><br></div><div>========== WIEN2k_OPTIONS ======</div><div>current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br></div><div>current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I/home/proj/21/isuch/soft/cray/fftw_2/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) -L/home/proj/21/isuch/soft/cray/fftw_2/lib -lfftw3_mpi<br>current:FFTWROOT:/home/proj/21/isuch/soft/cray/fftw_2/<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_2/<br>current:LIBXC_FORTRAN:xcf03<br>current:LIBXC_LIBNAME:xc<br>current:LIBXC_LIBDNAME:lib/<br>current:SCALAPACKROOT:$(MKLROOT)/lib/<br>current:SCALAPACK_LIBNAME:mkl_scalapack_lp64<br>current:BLACSROOT:$(MKLROOT)/lib/<br>current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64<br>current:ELPAROOT:<br>current:ELPA_VERSION:<br>current:ELPA_LIB:<br>current:ELPA_LIBNAME:<br>current:MPIRUN:aprun -n _NP_ -machinefile _HOSTS_ _EXEC_<br>current:CORES_PER_NODE:24<br>current:MKL_TARGET_ARCH:intel64<br></div><div><br></div><div>============== WIEN2k_parallel_options ==========</div><div>setenv TASKSET "'N "<br>if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1<br>if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0<br>setenv WIEN_GRANULARITY 1<br>setenv DELAY 0.1<br>setenv SLEEPY 1<br>setenv WIEN_MPIRUN "aprun -n _NP_ -machinefile _HOSTS_ _EXEC_"<br>setenv CORES_PER_NODE 24<br></div><div><br></div><div>============= .machines ========</div><div>#<br>lapw0:nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00027:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00040:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00041:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1 nid00042:1  <br>33:nid00027:24<br>33:nid00040:24<br>33:nid00041:24<br>33:nid00042:24<br>granularity:1<br>extrafine:1<br></div><div>===================</div><div><br></div><div>BTW: I like your "dosa" comment</div><div><br></div><div>thanks</div><div><br></div><div>with best regards</div><div>venkatesh</div></div></div>