[molpro-user] SAPT-DFT

[Andy May]

It's not clear from your email whether other jobs run without error. Can 
you confirm that other Molpro jobs run correctly?

For this job, is a Molpro output file generated, and if so could you 
send it?

Best wishes,

Andy

On 25/12/12 02:29, Fangfang Zhou wrote:
> Dear all,
> 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
> ECP28oldMDF
> <http://cn.mg21.mail.yahoo.com/cgi-bin/pseudopotentiale.pl?language=de,format=molpro,element=I,job=getecp,ecp=ECP28oldMDF> for
> I , ECP10MDF
> <http://cn.mg21.mail.yahoo.com/cgi-bin/pseudopotentiale.pl?language=de,format=molpro,element=Se,job=getecp,ecp=ECP10MDF> for
> Se atom.
> Unfortunately, the program is always interrupt.We have tried to add -G
> 5000000 option in .pbs file and failed again.
> This is the script file:
> #!/bin/bash -f
> #PBS -S /bin/bash
> #PBS -N molpro
> #PBS -j oe
> #PBS -l nodes=1:ppn=16
> #PBS -l walltime=720:00:00
> cd $PBS_O_WORKDIR
> sed 's/$/.local/g' $PBS_NODEFILE > nodes
> INPUT_FILE=S8-I-pbepbe.com
> OUTPUT_FILE=S8-I-pbepbe.out
> NUM=`cat $PBS_NODEFILE |wc -l`
> TMPDIR=/state/partition1/$LOGNAME/$PBS_JOBID
> /share/apps/molpro/bin/molprop --nodefile nodes --tcgssh -n $NUM -G
> 5000000 -d $TMPDIR <$INPUT_FILE> $OUTPUT_FILE
> rm -rf $TMPDIR
> rm -rf nodes
> And the output file:
>   16: interrupt(1)
> Last System Error Message from Task 5:: Bad file descriptor
> Last System Error Message from Task 4:: Bad file descriptor
> Last System Error Message from Task 10:: Bad file descriptor
> Last System Error Message from Task 8:: Bad file descriptor
> Last System Error Message from Task 7:: Bad file descriptor
> Last System Error Message from Task 12:: Bad file descriptor
> Last System Error Message from Task 15:: Bad file descriptor
> Last System Error Message from Task 6:: Bad file descriptor
> Last System Error Message from Task 9:: Bad file descriptor
>   15: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>    6: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>   12: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>    9: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>    5: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>    8: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>    4: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>    7: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>   10: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
> Last System Error Message from Task 1:: Bad file descriptor
>    1: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
> Last System Error Message from Task 2:: Bad file descriptor
> Last System Error Message from Task 11:: Bad file descriptor
> Last System Error Message from Task 14:: Bad file descriptor
> WaitAll: Child (28855) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28851) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28842) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28849) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28850) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28858) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28853) finished, status=0x100 (exited with code 1).
> Last System Error Message from Task 13:: Bad file descriptor
>   11: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
> WaitAll: Child (28846) finished, status=0x100 (exited with code 1).
>    2: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>   13: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
> Last System Error Message from Task 3:: Bad file descriptor
>    3: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
>   14: ARMCI aborting 2 (0x2).
> system error message: Invalid argument
> WaitAll: Child (28856) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28843) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28854) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28852) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28848) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28844) finished, status=0x100 (exited with code 1).
> WaitAll: Child (28857) finished, status=0x100 (exited with code 1).
> WaitAll: No children or error in wait?
> Could you please tell me where went wrong with the pragram,and how to
> modify in my input file or script file?
> Thank you very much.
> best regards
> zhoufangfang
> China
>
>
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