i know this issuehas been addressed and documented in troubleshooting section of the users guide. but i giveup in despair trying for a whole day to figure this problem i run my jobs on rocks cluster by using SGE's facility of submitting batch jobs http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html
what i 'apparently' observe(or doubtfully infer) is that i can successfully run a single parallel job, but on submitting a second job i get the error ____________________________________________ /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory ____________________________________________ i find out the path for the library and added to the LD_LIBRARY_PATH by writing _______________________________________ #set the library path to include gfortran libraries export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib $ECHO $ECHO "$LD_LIBRARY_PATH" $ECHO _______________________________________ in the file which acts as script for qsub ($qsub -pe orte 4 dosroutine.qsub) which is dosroutine.qsub ----------------------------------------------------------------- #!/bin/bash # #$ -cwd #$ -j y #$ -S /bin/bash # #extract the info about no of processors involved from command line arguments of 'qsub' PROCESSORS=$NSLOTS #heuristically assign the no of processors per pool NPR NPR=4 #as a result no of pools are give by NPK=`expr $PROCESSORS / $NPR` #!/bin/bash # # #Script for performing a dos calculation on a parallel processor WORKINGDIR=`pwd` ECHO="echo" #set the library path to include gfortran libraries export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib $ECHO $ECHO "$LD_LIBRARY_PATH" $ECHO # set the needed environment variables PREFIX=`cd /home3/colonel/espresso-4.0.5 ; pwd` $ECHO $PREFIX BIN_DIR=$PREFIX/bin PSEUDO_DIR=$PREFIX/pseudo TMP_DIR=$HOME/tmp PARA_PREFIX="/opt/openmpi/bin/mpirun -np $PROCESSORS" PARA_POSTFIX="-npool $NPK" # required executables and pseudopotentials $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" #create results directory for DIR in "$TMP_DIR" "$WORKINGDIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $WORKINGDIR/results # variables to represent programs PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX" PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX" # DOS calculation for 0Ni0 cat > 0ni0.dos.in << EOF &control calculation='nscf' restart_mode='from_scratch', prefix='0ni0', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.48, nat=1, ntyp=1, nspin = 2, starting_magnetization(1)=0.7, ecutwfc = 24.0, ecutrho = 288.0, nbnd=8, occupations='tetrahedra' / &electrons conv_thr = 1.0e-10 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.69 NiUS.RRKJ3.UPF ATOMIC_POSITIONS Ni 0.0 0.0 0.0 K_POINTS {automatic} !special points generated by tetrahedra method 12 12 12 0 0 0 EOF $ECHO " running DOS calculation for 0Ni0 ...\c" $PW_COMMAND < 0ni0.dos.in > 0ni0.dos.out $ECHO $ECHO " done" ------------------------------------------------------------- the output i get is ************************************************ :/usr/lib64:/usr/lib /home3/colonel/espresso-4.0.5 executables directory: /home3/colonel/espresso-4.0.5/bin pseudo directory: /home3/colonel/espresso-4.0.5/pseudo temporary directory: /home3/colonel/tmp running DOS calculation for 0Ni0 ...\c /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory /home3/colonel/espresso-4.0.5/bin/pw.x: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory done ************************************************* plz suggest solutions which donot require root permissions , as i dont have thanks in advance -- Sreekar Guddeti Department of Physics -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090906/2e064769/attachment-0001.htm