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 <[email protected]> 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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