[Pw_forum] Error in routine cp_read_cell (1)
Paolo Giannozzi
giannozz at democritos.it
Mon Dec 3 17:41:19 CET 2012
Verify if your first run is successfully completed
P.
On Mon, 2012-12-03 at 19:43 +0530, Bramha Pandey wrote:
> Dear All,
> As Dear Prof. Paolo has assist me alot but due to my bad luck till i
> haven't find solution.
> Here i am giving my input script which is the modification of example1
> in CPV module according to my need. Please your valuable time and
> attention is required to get me off from this mess.
>
> #!/bin/sh
>
> # run from directory where this script is
> cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
> EXAMPLE_DIR=`pwd`
>
> # check whether echo has the -e option
> if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
>
> $ECHO
> $ECHO "$EXAMPLE_DIR : starting"
> $ECHO
> $ECHO "This example shows how to use cp.x to perform molecular
> dynamics"
> $ECHO "simulation of $sys."
>
> # set the needed environment variables
> PREFIX=`cd ../../.. ; pwd`
> BIN_DIR=/home/bramha/espresso-5.0.1/bin
> PSEUDO_DIR=/home/bramha/espresso-5.0.1/pseudo
> NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/
>
> # Beware: everything in $TMP_DIR will be destroyed !
> TMP_DIR=/home/bramha/temp
>
> # check for directories
> for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
> if test ! -d $DIR ; then
> $ECHO
> $ECHO "ERROR: $DIR not existent or not a directory"
> $ECHO "Aborting"
> exit 1
> fi
> done
> for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
> if test ! -d $DIR ; then
> mkdir $DIR
> fi
> done
> cd $EXAMPLE_DIR/results
>
> # check for executables
> for FILE in $BIN_LIST ; do
> if test ! -x $BIN_DIR/$FILE ; then
> $ECHO
> $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
> $ECHO "Aborting"
> exit 1
> fi
> done
>
> # check for pseudopotentials
> for FILE in $PSEUDO_LIST ; do
> if test ! -r $PSEUDO_DIR/$FILE ; then
> $ECHO
> $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
> $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE
> 2> /dev/null
> fi
> if test $? != 0; then
> $ECHO
> $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
> $ECHO "Aborting"
> exit 1
> fi
> done
> $ECHO " done"
>
> # how to run executables
> CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
> $ECHO
> $ECHO " running cp.x as: $CP_COMMAND"
> $ECHO
>
> # clean TMP_DIR
> $ECHO " cleaning $TMP_DIR...\c"
> rm -rf $TMP_DIR/*
> $ECHO " done"
> sys='lis'
> # molecular dynamics calculation
> cat > $sys.cp.start.in << EOF
> &control
> calculation='cp',
> prefix='bpp'
> restart_mode='from_scratch',
> nstep=10, iprint=10, isave=10,
> dt=8.0,
> ndr=50, ndw=51,
> tprnfor=.true.,
> pseudo_dir='$PSEUDO_DIR/',
> outdir= '$TMP_DIR/'
> /
> &system
> ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3)
> =0.9562,
> ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
> ecutrho= 720,
> nr1b=16, nr2b=16, nr3b=16,
> qcutz=150., q2sigma=2.0, ecfixed=16.0,
>
> /
> &electrons
> electron_dynamics='damp', electron_damping=0.2,
> startingwfc='random', ampre=0.01,
> emass=700., emass_cutoff=3.,
> /
> &ions
> ion_dynamics='none',
> ion_radius(1)=1.0, ion_radius(2)=1.0,
> /
> ATOMIC_SPECIES
> Li 6.94 Li.pz-s-rrkjus.UPF
> In 114.82 In.pz-dn-rrkjus.UPF
> S 32.06 S.pz-n-rrkjus.UPF
> ATOMIC_POSITIONS
> Li 0.00 0.00 0.00
> Li 0.5 0 0.5
> In 0 0.5 0.5
> In 0.5 0.5 0
> S 0.25 0.25 0.25
> S 0.75 0.25 0.75
> S 0.25 0.75 0.75
> S 0.75 0.75 0.25
> EOF
> $ECHO " running the calculation with fixed ions...\c"
> $CP_COMMAND < $sys.cp.start.in > $sys.cp.start.out
> $ECHO " done"
>
> # molecular dynamics calculation
> cat > $sys.cp.restart.in << EOF
> &control
> calculation='cp',
> prefix='bpp'
> restart_mode='reset_counters',
> nstep=15, iprint=15, isave=15,
> dt=10.0,
> ndr=51, ndw=52,
> tprnfor=.true.,
> pseudo_dir='$PSEUDO_DIR/',
> outdir='$TMP_DIR/',
> /
> &system
> ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3)
> =0.9562,
> ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
> ecutrho= 720,
> nr1b=16, nr2b=16, nr3b=16,
> qcutz=150., q2sigma=2.0, ecfixed=16.0,
> /
> &electrons
> electron_dynamics='damp', electron_damping=0.2,
> startingwfc='random', ampre=0.01,
> emass=700., emass_cutoff=3.,
> /
> &ions
> ion_dynamics='none',
> ion_radius(1)=1.0, ion_radius(2)=1.0,
> /
> ATOMIC_SPECIES
> Li 6.94 Li.pz-s-rrkjus.UPF
> In 114.82 In.pz-dn-rrkjus.UPF
> S 32.06 S.pz-n-rrkjus.UPF
> ATOMIC_POSITIONS
> Li 0.00 0.00 0.00
> Li 0.5 0 0.5
> In 0 0.5 0.5
> In 0.5 0.5 0
> S 0.25 0.25 0.25
> S 0.75 0.25 0.75
> S 0.25 0.75 0.75
> S 0.75 0.75 0.25
>
> EOF
> $ECHO " running the calculation with fixed ions, restart...\c"
> $CP_COMMAND < $sys.cp.restart.in > $sys.cp.restart.out
> $ECHO " done"
> $ECHO
> $ECHO "$EXAMPLE_DIR : done"
>
> After running this script, got the error>>
> %%%%%%%
> Error in routine cp_read_cell (1):
> cannot open restart file for
> reading: /home/bramha/temp//bpp_51.save/data-file.xml
> %%%%%%%
>
> Sorry for such long messages. Your any type of comment is heartily
> appreciated.
>
> On Sun, Dec 2, 2012 at 8:05 PM, Bramha Pandey
> <pandey.bramha at gmail.com> wrote:
> Yes, Absolutely Sir. :(.
> and also i have checked the 'cp_91.save' folder in which
> 'data-file.xml' is not there?
>
>
> On Sun, Dec 2, 2012 at 8:00 PM, Paolo Giannozzi
> <giannozz at democritos.it> wrote:
>
> On Dec 2, 2012, at 15:16 , Bramha Pandey wrote:
>
> > I can assume that you are talking about '//' in
> /home/bramha/temp//
> > cp_91.save/data-file.xml
>
>
> NO. The double '//' is irrelevant. I am talking about
> the content of
> this message:
>
> > > cannot open restart file for
> reading: /home/bramha/temp//
> > cp_91.save/data-file.xml
>
>
> what does command "ls
> -l /home/bramha/temp//cp_91.save/data-file.xml"
> says?
> >
>
> I guess it will say that the file is not there.
>
> ---
> Paolo Giannozzi, Dept of
> Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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>
>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
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--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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