[Wien] Upgrade to WIEN2k_19.1_lapw2_error

[Gavin Abo]

If my x_lapw.patch is of interest for fixing that error, it is at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

On 12/4/2019 3:25 PM, Peter Blaha wrote:
> 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
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>
>
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