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pengliusss

木虫 (小有名气)

[求助] MS任务-------pbs作业脚本 计算光学 声子性质出错???

大家好,交流下pbs使用遇到的问题,多谢!
前面声明语句。。。。。
#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

只要qsub 就被杀死!!!   没有什么错误提示,这是MS任务。。。。。具体我不懂!!!,求大神解惑。。。。。。。。。。给位虫友帮忙,当然也希望能给偶其他【就算光学,声子pbs脚本思路】!!!
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pengliusss

木虫 (小有名气)

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

木虫 (小有名气)

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

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

木虫 (小有名气)

HP-MPI licensed for Accelrys.

Checked out license feature: MS_castep_site [for Unavailable] (8 copies)
4楼2012-11-12 11:21:22
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乐石||

木虫 (正式写手)

【答案】应助回帖

★ ★
感谢参与,应助指数 +1
franch: 金币+2, 谢谢回帖交流, 2012-11-12 21:32:56
算声子不要用超软
5楼2012-11-12 19:48:37
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