In your .bashrc, you can see:
export SCRATCH=/home/mmk/WIEN2k/lapw
If you want to store the scratch files in the case directory itself,
change it to [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09522.html
]:
export SCRATCH=./
For your 'large' molecule calculation, do you need a parallel
calculation (with "run_lapw -p" those should have case.vector_* files
like case.vector_1 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05861.html
])? The case.vector indicates a serial calculation (with "run_lapw"),
which should be fine as long as the calculation isn't taking an eon to run.
On 12/2/2017 7:58 AM, Sri Muralikrishna Molli, Physics, SSSIHL wrote:
Dear All
We are getting the following error when we are doing SCF calculations
for large molecules but for smaller compounds it is fine.
Error in LAPW2
'LAPW2' - can't open unit: 10
'LAPW2' - filename: /case.vector
'LAPW2' - status: unknown form: unformatted
case.vector file is getting stored in the directory where my Cases are
present, and it is stored in binary format.
Ideally, I think it should be stored in case directory itself.
I tried the suggestions given in the mailing list. But I could not
succeed.
Can somebody help me in this?
bashrc file looks like this:
# added by WIEN2k: BEGIN
#
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.ou*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.cl*"
alias lss="ls -aslp *.sc*"
alias lse="ls -aslp *.error"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/mmk/WIEN2k/lapw"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR="emacs"
export SCRATCH=/home/mmk/WIEN2k/lapw
export WIENROOT=/home/mmk/wein2k
export W2WEB_CASE_BASEDIR=/home/mmk/WIEN2k/lapw
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
#
Thanking You
Sincerely yours
--
Muralikrishna M
Assistant Professor
Department of Physics
Sri Sathya Sai Institute of Higher Learning
Prasanthinilayam
India
PIN 515134
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