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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > 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. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
