[Pw_forum] Intermediate restart

[Giuseppe Mattioli]

Dear Simone
If I understand well, you want to create a restart point and you want to store it for possible further restarting/post processing of data. It can be 
surely done, but not with "internal" pw keywords. You may use a script like this:

#!/bin/sh

...(environment variables, depending on your machine)...

export ESPRESSO=path_to_QE/bin
export RADICE=/home/users/mattioli/work/nitrotolueni/bnit
export PSEUDO_DIR=path_to_your_PPs/PP_UPF


####$RADICE is the directory containing your script####

export RUN_DIR=$RADICE/run

####$RUN_DIR is the directory containing your pw.x output####

#
# check that needed directories and files exist
#

if [ ! -d $RUN_DIR ]; then
   mkdir -p $RUN_DIR
fi
cd $RUN_DIR

export TMP_DIR=$RUN_DIR/tmp
echo ' TMP_DIR    is  defined as '$TMP_DIR' '
#
if [ ! -d $TMP_DIR ]; then
   mkdir -p  $TMP_DIR
fi

####$TMP_DIR is the directory containing your pw.x restart files####

cd $RUN_DIR


export FILE="some_prefix_significant_for_you"
export INPFILE=$FILE-1.inp
export OUTFILE=$FILE-1.out
echo " $FILE"
echo " $INPFILE"
echo " $OUTFILE"

cat > $INPFILE << EOF
 &control
    prefix='$FILE',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
...
 /
 &system
...
 /
...
EOF

$PARA_PREFIX $ESPRESSO/pw.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

The above script will produce an input and an output file in the $RUN_DIR and all the restart files (prefix.save, wfcs, ... depending on your 
calculation) in the $TMP_DIR. After the first pw.x run you may copy by hand all the restart files in a different dir (i.e. $RUN_DIR/tmp2) and you may say 
to the next script that TMP_DIR=$RUN_DIR/tmp2; or you may "farm" the calculations and write all these things in the same script.

HTH

Giuseppe


On Wednesday 26 June 2013 10:44:15 simone marocchi wrote:
> Dear Duy Le,
>                      I have followed your advice and I read again the input
> data description but it does not solve my point, I would need two different
> prefix variables, a "prefix_in" and a "prefix_out" but currently the prefix
> is only one and it is overwritten each new scf calculation.
> 
> Thanks for your kind help,
> Simone
> 
> 
> 
> 2013/6/25 Duy Le <ttduyle at gmail.com>
> 
> > Hi,
> > You should take a closer look at outdir and prefix. You need
> > appropriate values for these parameters.
> > ----------------------------------------------------
> > Duy Le
> > Postdoctoral Associate
> > Department of Physics
> > University of Central Florida.
> > Website: http://www.physics.ucf.edu/~dle
> > 
> > 
> > On Tue, Jun 25, 2013 at 12:20 PM, Simone Marocchi <simone.roz at gmail.com>
> > 
> > wrote:
> > > Dear All,
> > > 
> > >                 I have just one silly question about the functioning of
> > 
> > the pwscf
> > 
> > > software.
> > > 
> > > 1) Can I put the final wavefunctions of my calculation in a different
> > > directory respect to the one of the input ? e.g. if I use wf_collect
> > > and I reach the convergence for my calculation saving my data in
> > > my_system.save , is it possible to start an other calculation
> > > restarting my previous data and saving the output in my_system_2.save,
> > 
> > or maybe
> > 
> > > I have to cp the *.save dir and then restarting from that one, writing
> > > the new path in the  prefix parameter of the input file ?
> > > 
> > > Thanks for your help
> > > 
> > > Sincerely,
> > > Simone Marocchi,
> > > PhD student,
> > > University of Modena and Reggio-Emilia
> > > 
> > > 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum


********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   ResearcherID: F-6308-2012