Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-05 Thread Gavin Abo 
It should be normal to have empty .error files.  When the program is 
running, it typically adds an ERROR text message to the file. The ERROR 
text message is then removed to make the file empty if the program 
completes successfully.  So if the .error files are non-empty with an 
ERROR message after the program stops running, then there are issues.


On 12/5/2019 2:25 PM, Ashwani Kumar wrote:

From: Ashwani Kumar mailto:ashwani@gmail.com>>
To: wien >

Cc:
Bcc:
Date: Fri, 6 Dec 2019 02:46:27 +0530
Subject: Fwd: Upgrade to WIEN2k_19.1_lapw2_error
No Dr. Marks, it's not oxalate. This one is HfO2 (Hafnia), 3 
Non-equivalent atoms, monoclinic. Just to check wether everything is 
right after installing w2k v19.1, hafnia structure executed for charge 
n energy convergence (practiced lot in w2k v16).
Thanks Dr. Gavin and Dr. Blaha for the patch. It worked. " 
'LAPW2'-can't open unit: 15 " error resolved. Reproduced TiC example 
successfully however there are empty files of

lapw1.error,
lapw1_1.error,
lapw1_2.error,
lapw1_3.error,
lapw1_4.error,
lapw1_5.error,
lapw1_6.error,
lapw2.error,
lapw2_1.error,
lapw2_2.error,
lapw2_3.error
lapw2_4.error
lapw2_5.error
lapw2_6.error
lcore.error
mixer.error
sumpara.error
sxpec.error
dstart.error
irrep.error,
sumpara,
clmaddsub,
keep on generating. Same empty files were generated also for Hafnia 
case. SCF, job optimize converges successfully (no error message in 
case.dayfile) but empty error files keep on generating.
Please check if aliases, env variables, package libraries are 
correctly linked.


thanks,
A. Kumar


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Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread 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

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Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread 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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread Laurence Marks 
Is this the same file as before (oxylate)? The structure you sent is
obviously very wrong (missing H I suspect), so will never work.

Did you check a standard, e.g. TiC?

N.B. for some volunteer. It would be good to have a little utility that
checks the sanity of a Wien2k installation, e.g. doing various things such
as "which lapw0", check on "hup" and some very simple serial commands (e.g.
x nn ; x lapw0). It might save a lot of questions.

On Wed, Dec 4, 2019 at 11:38 AM Ashwani Kumar  wrote:

> 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@zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=yKoYH6xPAqxWBYflPdmMRjof0QYUSQ9hUpw71qsaOvs=BcFtSWAAcLPwbJ8WX2kGgBjeb6XBbsy-1XwgwL2QdTI=
> SEARCH the

[Wien] Upgrade to WIEN2k_19.1_lapw2_error

2019-12-04 Thread 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
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html