[molpro-user] SAPT-DFT

[Fangfang Zhou]

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 for I , 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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