<div dir="ltr"><div>Dear users,</div><div>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:</div><div><br></div><div><b>Input:</b></div><div>#!/bin/sh<br><br># run from directory where this script is<br>cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname<br>EXAMPLE_DIR=`pwd`<br><br># check whether echo has the -e option<br>if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi<br><br>$ECHO<br>$ECHO "$EXAMPLE_DIR : starting"<br>$ECHO<br>$ECHO "This example shows how to use thermo_pw.x to calculate"<br>$ECHO "the elastic constants of Silicon as a function of temperature"<br>$ECHO "within the quasi-static approximation."<br><br># set the needed environment variables<br>. ../../../environment_variables<br><br># required executables and pseudopotentials<br>BIN_LIST="thermo_pw.x"<br>PSEUDO_LIST="Si.pz-vbc.UPF"<br><br>$ECHO<br>$ECHO " executables directory: $BIN_DIR"<br>$ECHO " pseudo directory: $PSEUDO_DIR"<br>$ECHO " temporary directory: $TMP_DIR"<br>$ECHO " checking that needed directories and files exist...\c"<br><br># check for directories<br>for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do<br> if test ! -d $DIR ; then<br> $ECHO<br> $ECHO "ERROR: $DIR not existent or not a directory"<br> $ECHO "Aborting"<br> exit 1<br> fi<br>done<br>for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_elct1" ; do<br> if test ! -d $DIR ; then<br> mkdir $DIR<br> fi<br>done<br>cd $EXAMPLE_DIR/results_elct1<br><br># check for executables<br>for FILE in $BIN_LIST ; do<br> if test ! -x $BIN_DIR/$FILE ; then<br> $ECHO<br> $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"<br> $ECHO "Aborting"<br> exit 1<br> fi<br>done<br><br># check for pseudopotentials<br>for FILE in $PSEUDO_LIST ; do<br> if test ! -r $PSEUDO_DIR/$FILE ; then<br> $ECHO<br> $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"<br> $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null<br> fi<br> if test $? != 0; then<br> $ECHO<br> $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"<br> $ECHO "Aborting"<br> exit 1<br> fi<br>done<br>$ECHO " done"<br><br># how to run executables<br>THERMO_PW_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/thermo_pw.x $PARA_IMAGE_POSTFIX"<br>$ECHO<br>$ECHO " running thermo_pw.x as: $THERMO_PW_COMMAND"<br>$ECHO<br><br>$ECHO " cleaning $TMP_DIR...\c"<br>rm -rf $TMP_DIR/g*/silicon*<br>rm -rf $TMP_DIR/g*/_ph*/silicon*<br>$ECHO " done"<br><br>cat > thermo_control << EOF<br> &INPUT_THERMO<br> what='elastic_constants_t',<br> frozen_ions=.FALSE.<br> lmurn=.FALSE.<br> tmin=1.,<br> tmax=3000,<br> deltat=3.,<br> /<br>EOF<br><br>cat > <a href="http://si.elastic_t.in" target="_blank">si.elastic_t.in</a> << EOF<br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='silicon',<br> pseudo_dir = '$PSEUDO_DIR/',<br> outdir='$TMP_DIR/'<br> forc_conv_thr=1.d-5<br> /<br> &system<br> ibrav= 2, <br> celldm(1) =10.20, <br> nat= 2, <br> ntyp= 1,<br> ecutwfc=24.0,<br> /<br> &electrons<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br> Si 28.086 Si.pz-vbc.UPF<br>ATOMIC_POSITIONS (alat)<br> Si 0.00 0.00 0.00<br> Si 0.25 0.25 0.25<br>K_POINTS AUTOMATIC<br>4 4 4 1 1 1 <br>EOF<br><br>$ECHO " Running the thermo elastic_constants_t calculation " <br>$ECHO " to calculate the elastic constants of silicon at "<br>$ECHO " several lattice constant. The results are in si.elastic.out "<br>$ECHO " and in the directory elastic_constants... \c "<br><br>$THERMO_PW_COMMAND < <a href="http://si.elastic_t.in" target="_blank">si.elastic_t.in</a> > si.elastic_t.out<br>check_failure $?<br>$ECHO " done"<br>$ECHO ""<br><br>$ECHO<br>$ECHO "$EXAMPLE_DIR : done"</div><div><br></div><div><b>Error:</b></div><div>/home/pooja/qe6.5/thermo_pw/examples/example22 : starting<br><br>This example shows how to use thermo_pw.x to calculate<br>the elastic constants of Silicon as a function of temperature<br>within the quasi-static approximation.<br><br> executables directory: /home/pooja/qe6.5/bin<br> pseudo directory: /home/pooja/qe6.5/pseudo<br> temporary directory: /home/pooja/qe6.5/tempdir<br> checking that needed directories and files exist... done<br><br> 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 <br><br> cleaning /home/pooja/qe6.5/tempdir... done<br> Running the thermo elastic_constants_t calculation <br> to calculate the elastic constants of silicon at <br> several lattice constant. The results are in si.elastic.out <br>
and in the directory elastic_constants... At line 369 of file
write_thermo.f90 (unit = 99, file = 'therm_files/output_therm.dat_debye.g1')<br>Fortran runtime error: End of file<br><br>Error termination. Backtrace:<br>#0 0x7f3d029ffcd1 in ???<br>#1 0x7f3d02a00819 in ???<br>#2 0x7f3d02a014ef in ???<br>#3 0x7f3d02c41b3b in ???<br>#4 0x7f3d02c42142 in ???<br>#5 0x7f3d02c3f256 in ???<br>#6 0x7f3d02c43048 in ???<br>#7 0x7f3d02c448db in ???<br>#8 0x560e1e0c8f93 in read_thermo_<br> at /home/pooja/q-e-qe-6.5/thermo_pw/src/write_thermo.f90:367<br>#9 0x560e1e0cb79d in write_thermo_debye_<br> at /home/pooja/q-e-qe-6.5/thermo_pw/src/write_thermo.f90:213<br>#10 0x560e1e034bee in manage_elastic_cons_<br> at /home/pooja/q-e-qe-6.5/thermo_pw/src/manage_elastic_cons.f90:108<br>#11 0x560e1e0291e6 in thermo_pw<br> at /home/pooja/q-e-qe-6.5/thermo_pw/src/thermo_pw.f90:154<br>#12 0x560e1e028b5e in main<br> at /home/pooja/q-e-qe-6.5/thermo_pw/src/thermo_pw.f90:30<br>--------------------------------------------------------------------------<br>Primary job terminated normally, but 1 process returned<br>a non-zero exit code. Per user-direction, the job has been aborted.<br>--------------------------------------------------------------------------<br>--------------------------------------------------------------------------<br>mpirun detected that one or more processes exited with non-zero status, thus causing<br>the job to be terminated. The first process to do so was:<br><br> Process name: [[5354,1],0]<br> Exit code: 2<br>--------------------------------------------------------------------------<br>Error condition encountered during test: exit status = 2<br>Aborting</div><div><br></div><div><br></div><div>How do I solve this error?</div><div>Any kind of help is appreciated.</div><div>Thanks & Regards.</div></div>