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<p><font face="Times New Roman">If my x_lapw.patch is of interest
for fixing that error, it is at:</font></p>
<p><font face="Times New Roman"></font><a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1</a><br>
</p>
<div class="moz-cite-prefix">On 12/4/2019 3:25 PM, Peter Blaha
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:2a43673e-ed33-da89-58a7-5d3b2d8bf466@theochem.tuwien.ac.at">Please
search the mailing list. This problem with gfortran was reported
and fixed before.
<br>
<br>
Am 04.12.2019 um 18:37 schrieb Ashwani Kumar:
<br>
<blockquote type="cite">Hi,
<br>
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:
<br>
<br>
'LAPW2' - can't open unit: 15
<br>
'LAPW2' - filename: hfo_gga_opt.tmp
<br>
'LAPW2' - status: scratch form: unformatted
<br>
** testerror: Error in Parallel LAPW2
<br>
<br>
***********************
WIEN2k_OPTIONS***********************************
<br>
current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none
<br>
current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none
<br>
current:OMP_SWITCH:-fopenmp
<br>
current:LDFLAGS:$(FOPT) -L../SRC_lib
<br>
current:DPARALLEL:'-DParallel'
<br>
current:R_LIBS:-lblas -llapack -lpthread
<br>
current:FFTWROOT:/home/hardy/fftw/
<br>
current:FFTW_VERSION:FFTW3
<br>
current:FFTW_LIB:lib
<br>
current:FFTW_LIBNAME:fftw3
<br>
current:LIBXCROOT:/home/hardy/libxc/
<br>
current:LIBXC_FORTRAN:xcf03
<br>
current:LIBXC_LIBNAME:xc
<br>
current:LIBXC_LIBDNAME:lib/
<br>
current:SCALAPACKROOT:/home/hardy/
<br>
current:SCALAPACK_LIBNAME:/home/hardy
<br>
current:BLACSROOT:/home/hardy/
<br>
current:BLACS_LIBNAME:/home/hardy
<br>
current:ELPAROOT:
<br>
current:ELPA_VERSION:
<br>
current:ELPA_LIB:
<br>
current:ELPA_LIBNAME:
<br>
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
<br>
current:CORES_PER_NODE:1
<br>
current:MKL_TARGET_ARCH:
<br>
current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi
<br>
********************************************************************************************
<br>
<br>
Compilers used : gfortran & gcc
<br>
Where should be done to correct the errors?.
<br>
<br>
***********.bashrc file details*********************************
<br>
# .bashrc
<br>
<br>
# Source global definitions
<br>
if [ -f /etc/bashrc ]; then
<br>
. /etc/bashrc
<br>
fi
<br>
<br>
# Uncomment the following line if you don't like systemctl's
auto-paging feature:
<br>
# export LD_LIBRARY_PATH=/root/openblas-0.3.3-2.fc28.x86_64
<br>
<br>
# User specific aliases and functions
<br>
<br>
<br>
<br>
#------------------------------------------------------------------------
<br>
# this is for XCRYSDEN 1.5.60; added by XCRYSDEN installation on
<br>
# Sun Oct 28 23:09:15 IST 2018
<br>
#------------------------------------------------------------------------
<br>
XCRYSDEN_TOPDIR=/home/hardy/xcrysden-1.5.60-bin-semishared
<br>
XCRYSDEN_SCRATCH=/home/hardy/xcrys_tmp
<br>
export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
<br>
PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"
<br>
<br>
# added by WIEN2k: BEGIN
<br>
# --------------------------------------------------------
<br>
alias lsi="ls -aslp *.in*"
<br>
alias lso="ls -aslp *.output*"
<br>
alias lsd="ls -aslp *.def"
<br>
alias lsc="ls -aslp *.clm*"
<br>
alias lss="ls -aslp *.scf* */*.scf"
<br>
alias lse="ls -aslp *.error"
<br>
alias LS="ls -aslp | grep /"
<br>
alias pslapw="ps -ef |grep "lapw""
<br>
alias cdw="cd /home/hardy/wienwork"
<br>
export OMP_NUM_THREADS=6
<br>
#export LD_LIBRARY_PATH=.....
<br>
export EDITOR="emacs"
<br>
export SCRATCH=./
<br>
export WIENROOT=/home/hardy/WIEN2k_19.1
<br>
export W2WEB_CASE_BASEDIR=/home/hardy/wienwork
<br>
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
<br>
export PDFREADER=xpdf
<br>
export
PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.<br>
export OCTAVE_EXEC_PATH=${PATH}::
<br>
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
<br>
<br>
export PATH=$PATH:$WIENROOT:.
<br>
ulimit -s unlimited
<br>
alias octave="octave -p $OCTAVE_PATH"
<br>
# --- BERRYPI START ---
<br>
export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI
<br>
export BERRYPI_PYTHON=/usr/bin/python2.7
<br>
alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"
<br>
# --- BERRYPI END ---
<br>
# --------------------------------------------------------
<br>
# added by WIEN2k: END
<br>
*******************************************************************
<br>
thanks,
<br>
A. Kumar
<br>
<br>
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<br>
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<br>
<br>
</blockquote>
<br>
</blockquote>
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