求助ORCA产生的.gbw文件转换成.molden文件操作

达斯维达尼亚

如题，软件版本为ORCA-5.0.2，利用orca_2mkl filename -molden将gbw文件转为molden文件时出错，出错信息如下：

WARNING!!!!!!!
Your GBWFile is either corrupt or from a different ORCA version!
Please be VERY careful with your calculation results!!!

Data_size, sizeof( TOrcaInfo ): 651728, 503600
Reading shell data into different element! ( 0 -> 1 )
Reading shell data into different element! ( 0 -> 2 )
Reading shell data into different element! ( 0 -> 3 )
Reading shell data into different element! ( 0 -> 4 )
Reading shell data into different element! ( 0 -> 5 )
Reading shell data into different element! ( 0 -> 6 )
Reading shell data into different element! ( 0 -> 7 )
Reading shell data into different element! ( 0 -> 8 )
Reading shell data into different element! ( 0 -> 9 )
Reading shell data into different element! ( 0 -> 10 )
Reading shell data into different element! ( 0 -> 11 )
Reading shell data into different element! ( 0 -> 12 )
Reading shell data into different element! ( 0 -> 13 )
Reading shell data into different element! ( 0 -> 14 )
Reading shell data into different element! ( 2 -> 15 )
Reading shell data into different element! ( 0 -> 16 )
Reading shell data into different element! ( 0 -> 17 )
Reading shell data into different element! ( 0 -> 18 )
Reading shell data into different element! ( 0 -> 19 )
Reading shell data into different element! ( 0 -> 20 )
Reading shell data into different element! ( 0 -> 21 )
Reading shell data into different element! ( 0 -> 22 )
Reading shell data into different element! ( 0 -> 23 )
Reading shell data into different element! ( 0 -> 24 )
Reading shell data into different element! ( 0 -> 25 )
Reading shell data into different element! ( 0 -> 26 )
Reading shell data into different element! ( 0 -> 27 )
Reading shell data into different element! ( 0 -> 28 )
Reading shell data into different element! ( 0 -> 29 )
Reading shell data into different element! ( 0 -> 30 )
Reading shell data into different element! ( 0 -> 31 )
Reading shell data into different element! ( 0 -> 32 )
Reading shell data into different element! ( 0 -> 33 )
Reading shell data into different element! ( 0 -> 34 )
Reading shell data into different element! ( 0 -> 35 )
Reading shell data into different element! ( 0 -> 36 )
Reading shell data into different element! ( 0 -> 37 )
Reading shell data into different element! ( 0 -> 38 )
Reading shell data into different element! ( 0 -> 39 )
Reading shell data into different element! ( 0 -> 40 )
Reading shell data into different element! ( 0 -> 41 )
Reading shell data into different element! ( 0 -> 42 )
Reading shell data into different element! ( 0 -> 43 )
Reading shell data into different element! ( 1978349233 -> 44 )
[file orca_tools/qcmem.cpp, line 974]:  OUT OF MEMORY ERROR!

[file orca_tools/qcmem.cpp, line 974]:  OUT OF MEMORY ERROR!

机子内存有128GB，空闲的时候运行也会出错。求助各位朋友，拜谢！

牧生

WARNING!!!!!!!
Your GBWFile is either corrupt or from a different ORCA version!
Please be VERY careful with your calculation results!!!

版本不同？？？

达斯维达尼亚

牧生 发表于 2022-4-22 13:02
WARNING!!!!!!!
Your GBWFile is either corrupt or from a different ORCA version!
Please be VERY car ...

哦哦哦是的，是因为版本的问题，把旧版的删掉以后就可以了，谢谢您！