dalton计算时报错

stephenmessi

各位老师好，之前在按照论坛里的dalton教程写了run.sh的脚本，放入文件夹中提交并运行，结果发生如下错误：
Error in mpirun -np 32 /home/a/DALTON-Source/build/dalton.x, exit code 100
dft_b3lyp_cart_H2O_intgrl.tar.gz has not been created and has thus not been copied to /home/a/DALTON-Source/build/test/dft_b3lyp_cart
----------------------------------------------------------
WARNING for ERROR  (Dalton program stopped with exit code 100)
/DALTON_scratch_a/dft_b3lyp_cart_H2O_intgrl_30455 is not deleted
  by this script so you may restart the calculation, if possible
/DALTON_scratch_a/dft_b3lyp_cart_H2O_intgrl_30455 may be deleted by your queueing system )
/DALTON_scratch_a/dft_b3lyp_cart_H2O_intgrl_30455 yourself !!!

Output from 'grep -n ERROR' :
214:DALTON FATAL ERROR: no file available with molecule input
216:  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
221:@ Reason: ERROR: no molecule input available


运行命令的方式：将run.sh 放在test中对应的文件夹（里面已经有.mol和.dal文件）下，chmod +x run.sh 之后./run.sh
请问这样的情况是哪里出了问题，本人刚刚接触dalton，谢谢。

ggdh

这种疑难杂症最好是上传你的run.sh 以及输出文件，以及你运行命令的方式。各种信息越多越详细越好