[Wien] Upgrade to WIEN2k_19.1_lapw2_error

[Peter Blaha]

Please search the mailing list. This problem with gfortran was reported 
and fixed before.

Am 04.12.2019 um 18:37 schrieb Ashwani Kumar:
> Hi,
>     I upgraded wien2k version from 16 yo 19.1 (remove earlier one, fresh 
> installation of W2K_19.1) on 6 core(x2thread) PC. This time LIBxc, fftw3 
> also installed and suitable libraries linked to compiler option in site 
> configuration (as mentioned in mailing list threads). WIEN2k_19.1 
> compiled successfully (in 3rd attempt). No problem during "init_lapw" 
> but error files without any message is being generated for LAPW1 and 
> calculation crashed at LAPW2 with message:
> 
>   'LAPW2' - can't open unit: 15
>   'LAPW2' -        filename: hfo_gga_opt.tmp
>   'LAPW2' -          status: scratch      form: unformatted
> **  testerror: Error in Parallel LAPW2
> 
> *********************** WIEN2k_OPTIONS***********************************
> current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native 
> -ffree-line-length-none -ffpe-summary=none
> current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native 
> -ffree-line-length-none -ffpe-summary=none
> current:OMP_SWITCH:-fopenmp
> current:LDFLAGS:$(FOPT) -L../SRC_lib
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lblas -llapack -lpthread
> current:FFTWROOT:/home/hardy/fftw/
> current:FFTW_VERSION:FFTW3
> current:FFTW_LIB:lib
> current:FFTW_LIBNAME:fftw3
> current:LIBXCROOT:/home/hardy/libxc/
> current:LIBXC_FORTRAN:xcf03
> current:LIBXC_LIBNAME:xc
> current:LIBXC_LIBDNAME:lib/
> current:SCALAPACKROOT:/home/hardy/
> current:SCALAPACK_LIBNAME:/home/hardy
> current:BLACSROOT:/home/hardy/
> current:BLACS_LIBNAME:/home/hardy
> current:ELPAROOT:
> current:ELPA_VERSION:
> current:ELPA_LIB:
> current:ELPA_LIBNAME:
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> current:CORES_PER_NODE:1
> current:MKL_TARGET_ARCH:
> current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi
> ********************************************************************************************
> 
> Compilers used : gfortran & gcc
> Where should be done to correct the errors?.
> 
> ***********.bashrc file details*********************************
> # .bashrc
> 
> # Source global definitions
> if [ -f /etc/bashrc ]; then
> . /etc/bashrc
> fi
> 
> # Uncomment the following line if you don't like systemctl's auto-paging 
> feature:
> # export LD_LIBRARY_PATH=/root/openblas-0.3.3-2.fc28.x86_64
> 
> # User specific aliases and functions
> 
> 
> 
> #------------------------------------------------------------------------
> # this is for XCRYSDEN 1.5.60; added by XCRYSDEN installation on
> # Sun Oct 28 23:09:15 IST 2018
> #------------------------------------------------------------------------
> XCRYSDEN_TOPDIR=/home/hardy/xcrysden-1.5.60-bin-semishared
> XCRYSDEN_SCRATCH=/home/hardy/xcrys_tmp
> export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
> PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"
> 
> # added by WIEN2k: BEGIN
> # --------------------------------------------------------
> alias lsi="ls -aslp *.in*"
> alias lso="ls -aslp *.output*"
> alias lsd="ls -aslp *.def"
> alias lsc="ls -aslp *.clm*"
> alias lss="ls -aslp *.scf* */*.scf"
> alias lse="ls -aslp *.error"
> alias LS="ls -aslp | grep /"
> alias pslapw="ps -ef |grep "lapw""
> alias cdw="cd /home/hardy/wienwork"
> export OMP_NUM_THREADS=6
> #export LD_LIBRARY_PATH=.....
> export EDITOR="emacs"
> export SCRATCH=./
> export WIENROOT=/home/hardy/WIEN2k_19.1
> export W2WEB_CASE_BASEDIR=/home/hardy/wienwork
> export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
> export PDFREADER=xpdf
> export 
> PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.
> export OCTAVE_EXEC_PATH=${PATH}::
> export OCTAVE_PATH=${STRUCTEDIT_PATH}::
> 
> export PATH=$PATH:$WIENROOT:.
> ulimit -s unlimited
> alias octave="octave -p $OCTAVE_PATH"
> # --- BERRYPI START ---
> export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI
> export BERRYPI_PYTHON=/usr/bin/python2.7
> alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"
> # --- BERRYPI END ---
> # --------------------------------------------------------
> # added by WIEN2k: END
> *******************************************************************
> thanks,
> A. Kumar
> 
> _______________________________________________
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> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------