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#PBS -q bl64Grack128G

project_name=pbss

cd $PBS_O_WORKDIR
NSLOTS=`cat${PBS_NODEFILE}|wc -l`

/public/software/hpmpi/bin/mpirun -TCP -e MPI_REMSH=/usr/bin/ssh -np $NSLOTS -hostfile $PBS_NODEFILE /public/home/ms/Accelrys/MaterialsStudio44/bin/castepexe_mpi.exe  $project_name

     mv  "$project_name.check  "$project_name"_Optics.check

/public/software/hpmpi/bin/mpirun -TCP -e MPI_REMSH=/usr/bin/ssh -np $NSLOTS -hostfile $PBS_NODEFILE /public/home/ms/Accelrys/MaterialsStudio44/bin/castepexe_mpi.exe "$project_name"_Optics

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Checked out license feature: MS_castep_site [for Unavailable] (16 copies)

MPI Application rank 0 exited before MPI_Finalize() with status 1
2Â¥2012-11-12 10:12:25
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pengliusss

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Error: ion_atom_inquire_usp: file "S_00PBE.usp" not found
Current trace stack:
ion_atom_inquire_usp
ion_read
castep
3Â¥2012-11-12 10:14:08
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pengliusss

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HP-MPI licensed for Accelrys.

Checked out license feature: MS_castep_site [for Unavailable] (8 copies)
4Â¥2012-11-12 11:21:22
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5Â¥2012-11-12 19:48:37
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6Â¥2012-11-13 23:58:59
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5Â¥: Originally posted by ÀÖʯ|| at 2012-11-12 19:48:37
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7Â¥2012-11-14 14:33:31
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6Â¥: Originally posted by digghost at 2012-11-13 23:58:59
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