[Wien] running wien2k using aprun command at Cray XC40

[venky ch]

Prof. Marks,

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.

======== WIEN2k_SYSTEM ====
linuxifc

========== WIEN2k_MPI ======
MPI

========== WIEN2k_OPTIONS ======
current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
-I/home/proj/21/isuch/soft/cray/fftw_2/include
current:OMP_SWITCH:-qopenmp
current:OMP_SWITCHP:-qopenmp
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm
-ldl -liomp5
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
current:RP_LIBS:$(R_LIBS) -L/home/proj/21/isuch/soft/cray/fftw_2/lib
-lfftw3_mpi
current:FFTWROOT:/home/proj/21/isuch/soft/cray/fftw_2/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:/home/proj/21/isuch/soft/cray/libxc_2/
current:LIBXC_FORTRAN:xcf03
current:LIBXC_LIBNAME:xc
current:LIBXC_LIBDNAME:lib/
current:SCALAPACKROOT:$(MKLROOT)/lib/
current:SCALAPACK_LIBNAME:mkl_scalapack_lp64
current:BLACSROOT:$(MKLROOT)/lib/
current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:aprun -n _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:24
current:MKL_TARGET_ARCH:intel64

============== WIEN2k_parallel_options ==========
setenv TASKSET "'N "
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv DELAY 0.1
setenv SLEEPY 1
setenv WIEN_MPIRUN "aprun -n _NP_ -machinefile _HOSTS_ _EXEC_"
setenv CORES_PER_NODE 24

============= .machines ========
#
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
33:nid00027:24
33:nid00040:24
33:nid00041:24
33:nid00042:24
granularity:1
extrafine:1
===================

BTW: I like your "dosa" comment

thanks

with best regards
venkatesh
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