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zuocuiping木虫 (职业作家)
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[求助]
vasp 计算raman求助
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我用这个网址https://github.com/raman-sc/VASP计算raman时，重复例子时出现下面的错误 Raman off-resonant activity calculator, using VASP as a back-end. Contributors: Alexandr Fonari (Georgia Tech) Shannon Stauffer (UT Austin) MIT License, 2013 URL: http://raman-sc.github.io Started at: 2019-10-22 09:07 [__main__]: VASP_RAMAN_RUN='time mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,sm,openib --bind-to-core $/public/software/vasp/5.2.12/openmpi/intel/vasp >> test.out' [__main__]: VASP_RAMAN_PARAMS='01_21_2_0.01' [[4.7828934262654972, 4.7828934262654972, 4.7828934262654972], [4.7828934262654972, 2.0498114683994988, 2.0498114683994988], [2.0498114683994988, 4.7828934262654972, 2.0498114683994988], [2.0498114683994988, 2.0498114683994988, 4.7828934262654972], [0.6832704894664996, 0.6832704894664996, 0.6832704894664996], [0.6832704894664996, 3.416352447332498, 3.416352447332498], [3.416352447332498, 0.6832704894664996, 3.416352447332498], [3.416352447332498, 3.416352447332498, 0.6832704894664996]] [__main__]: Mode #1: frequency 504.5795270 cm-1; norm: 0.1886973 [__main__]: File OUTCAR.0001.-1.out not found, preparing displaced POSCAR [__main__]: Running VASP... [__main__]: File OUTCAR.0001.+1.out not found, preparing displaced POSCAR [__main__]: Running VASP... [__main__]: ERROR Couldn't find OUTCAR file, exiting... 每次都说找不到OUCAR 我的提交脚本类比例子中的 #!/bin/bash # #PBS -l nodes=1:ppn=16 #PBS -l walltime=300:00:00 #PBS -N USPEXvariation #PBS -q blade_x #PBS -j oe #PBS -V source /public/software/profile.d/compiler_intel-composer_xe_2016.3.210.sh source /public/software/profile.d/mpi_openmpi-1.6.5-intel.sh #The program we want to execute (modify to suit your setup) #EXEC=/public/software/vasp/5.2.12/openmpi/intel/vasp #setup hostfile echo "host: " #cat $PBS_JOBID-$PBS_JOBCOOKIE.hosts echo "--------Begin-------------------------------------------" #This jobs working directory echo Working directory is $PBS_O_WORKDIR #go to work dir cd $PBS_O_WORKDIR echo "Beginning time is: " echo Time is `date` echo Directory is `pwd` NP=`cat $PBS_NODEFILE|wc -l` echo "Numbers of Processors: $NP" echo "---------------------------------------------------" #running ulimit -s unlimited # remove limit on stack size export VASP_RAMAN_RUN='time mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,sm,openib --bind-to-core $/public/software/vasp/5.2.12/openmpi/intel/vasp >> test.out' export VASP_RAMAN_PARAMS='01_21_2_0.01' python vasp_raman.py > vasp_raman.out #time mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,sm,openib --bind-to-core $EXEC >> test.out #clean echo "--------Finish-------------------------------------------" echo "Finishing time is: " echo Time is `date` echo "--------Finish-------------------------------------------" 也不知道哪里出问题了，谢谢指导 |
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