[QE-users] Error in using tmax variable in thermo_pw
Pooja Vyas
poojavyas595 at gmail.com
Fri Aug 21 07:32:06 CEST 2020
The above described error is faced as soon as I choose tmax>800 K.
On Thu, Aug 20, 2020 at 11:41 PM Pooja Vyas <poojavyas595 at gmail.com> wrote:
> Dear users,
> I'm computing example22 of thermo_pw. The default values of tmin and tmax
> are 1 and 800 K respectively. But, if I try computing the same example with
> T=3000 K, it shows me an error. My input and error are as follows:
>
> *Input:*
> #!/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 thermo_pw.x to calculate"
> $ECHO "the elastic constants of Silicon as a function of temperature"
> $ECHO "within the quasi-static approximation."
>
> # set the needed environment variables
> . ../../../environment_variables
>
> # required executables and pseudopotentials
> BIN_LIST="thermo_pw.x"
> PSEUDO_LIST="Si.pz-vbc.UPF"
>
> $ECHO
> $ECHO " executables directory: $BIN_DIR"
> $ECHO " pseudo directory: $PSEUDO_DIR"
> $ECHO " temporary directory: $TMP_DIR"
> $ECHO " checking that needed directories and files exist...\c"
>
> # check for directories
> for DIR in "$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_elct1" ; do
> if test ! -d $DIR ; then
> mkdir $DIR
> fi
> done
> cd $EXAMPLE_DIR/results_elct1
>
> # 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
> $ECHO " done"
>
> # how to run executables
> THERMO_PW_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/thermo_pw.x
> $PARA_IMAGE_POSTFIX"
> $ECHO
> $ECHO " running thermo_pw.x as: $THERMO_PW_COMMAND"
> $ECHO
>
> $ECHO " cleaning $TMP_DIR...\c"
> rm -rf $TMP_DIR/g*/silicon*
> rm -rf $TMP_DIR/g*/_ph*/silicon*
> $ECHO " done"
>
> cat > thermo_control << EOF
> &INPUT_THERMO
> what='elastic_constants_t',
> frozen_ions=.FALSE.
> lmurn=.FALSE.
> tmin=1.,
> tmax=3000,
> deltat=3.,
> /
> EOF
>
> cat > si.elastic_t.in << EOF
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='silicon',
> pseudo_dir = '$PSEUDO_DIR/',
> outdir='$TMP_DIR/'
> forc_conv_thr=1.d-5
> /
> &system
> ibrav= 2,
> celldm(1) =10.20,
> nat= 2,
> ntyp= 1,
> ecutwfc=24.0,
> /
> &electrons
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
> ATOMIC_POSITIONS (alat)
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS AUTOMATIC
> 4 4 4 1 1 1
> EOF
>
> $ECHO " Running the thermo elastic_constants_t calculation "
> $ECHO " to calculate the elastic constants of silicon at "
> $ECHO " several lattice constant. The results are in si.elastic.out "
> $ECHO " and in the directory elastic_constants... \c "
>
> $THERMO_PW_COMMAND < si.elastic_t.in > si.elastic_t.out
> check_failure $?
> $ECHO " done"
> $ECHO ""
>
> $ECHO
> $ECHO "$EXAMPLE_DIR : done"
>
> *Error:*
> /home/pooja/qe6.5/thermo_pw/examples/example22 : starting
>
> This example shows how to use thermo_pw.x to calculate
> the elastic constants of Silicon as a function of temperature
> within the quasi-static approximation.
>
> executables directory: /home/pooja/qe6.5/bin
> pseudo directory: /home/pooja/qe6.5/pseudo
> temporary directory: /home/pooja/qe6.5/tempdir
> checking that needed directories and files exist... done
>
> running thermo_pw.x as: mpirun -np 2 /home/pooja/qe6.5/bin/thermo_pw.x
> -ni 2 -nk 1 -nd 1 -nb 1 -nt 1
>
> cleaning /home/pooja/qe6.5/tempdir... done
> Running the thermo elastic_constants_t calculation
> to calculate the elastic constants of silicon at
> several lattice constant. The results are in si.elastic.out
> and in the directory elastic_constants... At line 369 of file
> write_thermo.f90 (unit = 99, file = 'therm_files/output_therm.dat_debye.g1')
> Fortran runtime error: End of file
>
> Error termination. Backtrace:
> #0 0x7f3d029ffcd1 in ???
> #1 0x7f3d02a00819 in ???
> #2 0x7f3d02a014ef in ???
> #3 0x7f3d02c41b3b in ???
> #4 0x7f3d02c42142 in ???
> #5 0x7f3d02c3f256 in ???
> #6 0x7f3d02c43048 in ???
> #7 0x7f3d02c448db in ???
> #8 0x560e1e0c8f93 in read_thermo_
> at /home/pooja/q-e-qe-6.5/thermo_pw/src/write_thermo.f90:367
> #9 0x560e1e0cb79d in write_thermo_debye_
> at /home/pooja/q-e-qe-6.5/thermo_pw/src/write_thermo.f90:213
> #10 0x560e1e034bee in manage_elastic_cons_
> at /home/pooja/q-e-qe-6.5/thermo_pw/src/manage_elastic_cons.f90:108
> #11 0x560e1e0291e6 in thermo_pw
> at /home/pooja/q-e-qe-6.5/thermo_pw/src/thermo_pw.f90:154
> #12 0x560e1e028b5e in main
> at /home/pooja/q-e-qe-6.5/thermo_pw/src/thermo_pw.f90:30
> --------------------------------------------------------------------------
> Primary job terminated normally, but 1 process returned
> a non-zero exit code. Per user-direction, the job has been aborted.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status,
> thus causing
> the job to be terminated. The first process to do so was:
>
> Process name: [[5354,1],0]
> Exit code: 2
> --------------------------------------------------------------------------
> Error condition encountered during test: exit status = 2
> Aborting
>
>
> How do I solve this error?
> Any kind of help is appreciated.
> Thanks & Regards.
>
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