<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear all,</div><div>I am trying to run SAPT-DFT for a 20 atoms system, including S and Se and I atoms. I am using 3-21G basis set for C,H,O and S atoms and <a href="http://cn.mg21.mail.yahoo.com/cgi-bin/pseudopotentiale.pl?language=de,format=molpro,element=I,job=getecp,ecp=ECP28oldMDF"><font color="#0066cc">ECP28oldMDF</font></a> for I , <a href="http://cn.mg21.mail.yahoo.com/cgi-bin/pseudopotentiale.pl?language=de,format=molpro,element=Se,job=getecp,ecp=ECP10MDF"><font color="#0066cc">ECP10MDF</font></a> for Se atom.</div><div>Unfortunately, the program is always interrupt.We have tried to add -G 5000000 option in .pbs file and failed again.</div><div>This is the script file:</div><div>#!/bin/bash -f<br>#PBS -S /bin/bash<br>#PBS -N molpro<br>#PBS -j oe<br>#PBS -l nodes=1:ppn=16<br>#PBS -l
walltime=720:00:00</div><div>cd $PBS_O_WORKDIR</div><div>sed 's/$/.local/g' $PBS_NODEFILE > nodes</div><div>INPUT_FILE=S8-I-pbepbe.com<br>OUTPUT_FILE=S8-I-pbepbe.out</div><div>NUM=`cat $PBS_NODEFILE |wc -l`<br>TMPDIR=/state/partition1/$LOGNAME/$PBS_JOBID<br>/share/apps/molpro/bin/molprop --nodefile nodes --tcgssh -n $NUM -G 5000000 -d $TMPDIR <$INPUT_FILE> $OUTPUT_FILE<br>rm -rf $TMPDIR<br>rm -rf nodes<br>And the output file:</div><div> 16: interrupt(1)<br>Last System Error Message from Task 5:: Bad file descriptor<br>Last System Error Message from Task 4:: Bad file descriptor<br>Last System Error Message from Task 10:: Bad file descriptor<br>Last System Error Message from Task 8:: Bad file descriptor<br>Last System Error Message from Task 7:: Bad file descriptor<br>Last System Error Message from Task 12:: Bad file descriptor<br>Last System Error Message from Task 15:: Bad file descriptor<br>Last System Error Message from Task 6:: Bad file
descriptor<br>Last System Error Message from Task 9:: Bad file descriptor<br> 15: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 6: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 12: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 9: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 5: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 8: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 4: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 7: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 10: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br>Last System Error Message from Task 1:: Bad file descriptor<br> 1: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br>Last System Error Message from Task
2:: Bad file descriptor<br>Last System Error Message from Task 11:: Bad file descriptor<br>Last System Error Message from Task 14:: Bad file descriptor<br>WaitAll: Child (28855) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28851) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28842) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28849) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28850) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28858) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28853) finished, status=0x100 (exited with code 1).<br>Last System Error Message from Task 13:: Bad file descriptor<br> 11: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br>WaitAll: Child (28846) finished, status=0x100 (exited with code 1).<br> 2: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 13: ARMCI
aborting 2 (0x2).<br>system error message: Invalid argument<br>Last System Error Message from Task 3:: Bad file descriptor<br> 3: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br> 14: ARMCI aborting 2 (0x2).<br>system error message: Invalid argument<br>WaitAll: Child (28856) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28843) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28854) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28852) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28848) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28844) finished, status=0x100 (exited with code 1).<br>WaitAll: Child (28857) finished, status=0x100 (exited with code 1).<br>WaitAll: No children or error in wait?<br>Could you please tell me where went wrong with the pragram,and how to modify in my input file or script file?</div><div>Thank you very
much.</div><div> </div><div>best regards</div><div> </div><div>zhoufangfang</div><div>China</div></div></body></html>