脚本中语句整理.docx

脚本中语句整理脚本中语句整理一、三个节点172.20.130.2pengqiongpengqiong@123202.197.234.149linjinlijin*120384202.197.234.6node6work2nohupshrun.sh二、脚本投任务172.20.130.2中脚本，开头固定格式如下：#PBS-NMoSi2#（名称）#PBS-lnodes=1:ppn=32#PBS-joe#PBS-qmiddle#PBS-lwalltime=1000:00:00cd$PBS_O_WORKDIRNP=`cat$PBS_NODEFILE|wc-l`source/public/software/http://foriin0.050.070.080.090.10.110.120.130.140.15docpPOSCAR$i/cd$i/cat>>INCAR<<!ISPIN=2!mpirun-machinefile$PBS_NODEFILE-np$NP--bind-to-core/public/software/vasp/vasp_lj|/public/software/vasp/date_lj.sh>logcd..donecd/public/home/pengqiong/MoSi2/C11b-stable/7/2/scf/scf/chmod777vasp.pbsqusbvasp.pbsforiinNoHHHHdomkdir$i/cpINCAR*KPOINTS*$i/cpPOSCAR$i$i/POSCARcpPOTCAR$i$i/POTCARcd$i/mkdirrelax/cpINCARrelaxKPOINTSPOTCARPOSCARrelax/cdrelax/cpINCARrelaxINCARmpirun-machinefile$PBS_NODEFILE-np$NP--bind-to-core/public/software/vasp/vasp_lj|/public/software/vasp/date_lj.shcpCONTCAR../POSCARcd..cpINCARscfINCARmpirun-machinefile$PBS_NODEFILE-np$NP--bind-to-core/public/software/vasp/vasp_lj|/public/software/vasp/date_lj.shmkdirdos/cpINCARdosKPOINTSPOTCARPOSCARCHGCARdos/cddos/cpINCARdosINCARmpirun-machinefile$PBS_NODEFILE-np$NP--bind-to-core/public/software/vasp/vasp_lj|/public/software/vasp/date_lj.shcd..mkdirbands1/cpINCARbandsKPOINTSbands1POTCARPOSCARCHGCARbands1/cdbands1/cpKPOINTSbands1KPOINTScpINCARbandsINCARmpirun-machinefile$PBS_NODEFILE-np$NP--bind-to-core/public/software/vasp/vasp_lj|/public/software/vasp/date_lj.shcd..mkdirbands2/cpINCARbandsKPOINTSbands2POTCARPOSCARCHGCARbands2/cdbands2/cpKPOINTSbands2KPOINTScpINCARbandsINCAR《脚本中语句整理》全文内容当前网页未完全显示，剩余内容请访问下一页查看。mpirun-machinefile$PBS_NODEFILE-np$NP--bind-to-core/public/software/vasp/vasp_lj|/public/software/vasp/date_lj.shcd..mkdirbands3/cpINCARbandsKPOINTSbands3POTCARPOSCARCHGCARbands3/cdbands3/cpKPOINTSbands3KPOINTScpINCARbandsINCARmpirun-machinefile$PBS_NODEFILE-np$NP--bind-to-core/public/software/vasp/vasp_lj|/public/software/vasp/date_lj.shcd..cd..doneforiinHHHNoHdocd$i/mkdirberry/cpINCARberryKPOINTSberry