orca计算频率出错

dingliping1108

请教各位老师，在用orca计算频率时有没有出现过下面这个错误？好像是并行有问题。%pal nprocs 4end
! RHF OptTS TightSCF SlowConv NumFreq NBO
! COSMO(THF)
%basis
   Basis _3_21G
   end
下面这个是报错的：
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 64.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 3181 on
node dlp-MS-7918 exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"

This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
ORCA finished with an error in the energy calculation

liyuanhe211

这些话上面有什么内容？
以及3-21G可以直接写，再以及3-21G没啥意义。

sobereva

HF有解析频率干嘛不用解析的，不要写NumFreq，写freq就完了。
你的错误是并行出错，先看看是只有这个任务并行不了，还是其它orca任务也并行不了

dingliping1108

sobereva 发表于 2016-3-11 06:08
HF有解析频率干嘛不用解析的，不要写NumFreq，写freq就完了。
你的错误是并行出错，先看看是只有这个任务 ...

加上NBO关键词就报这个错误，不加NBO关键词就可以正常走完，我可以先把nbo关键词加上，让它产生47文件，用47文件单独调用gennbo来算，再去掉NBO关键词重新计算其他项吗？如果没优化前产生的47文件不准确，可以用优化好的结构重新编写input文件产生47文件再计算nbo吗？

sobereva

dingliping1108 发表于 2016-3-12 14:58
加上NBO关键词就报这个错误，不加NBO关键词就可以正常走完，我可以先把nbo关键词加上，让它产生47文件， ...

即便你的目的是产生.47文件，也必须挂着NBO程序才行。
可以先优化，再做NBO分析。

dingliping1108

您的意思是可以先不给nbo命令只进行结构优化，再用最终优化后的结构计算下nbo吗？

sobereva

dingliping1108 发表于 2016-3-15 09:02
您的意思是可以先不给nbo命令只进行结构优化，再用最终优化后的结构计算下nbo吗？

可以这样，但关键是，你是否合理装了NBO程序，否则一定失败。ORCA自身是没法做NBO的，必须外挂NBO6程序

dingliping1108

之前安装nbo有点问题一直在这个帖子中问您http://bbs.keinsci.com/forum.php?mod=viewthread&tid=2726&extra=后来nbo网站上有人跟我出现同样的问题missing an END in $KINETIC，下面回复说去掉47文件$KINETIC后面的东西单独调用gennbo程序可以正常计算。
http://nboinc.chem.wisc.edu/phpBB3/viewtopic.php?f=4&t=169
Orca writes the full matrix of integrals to $KINETIC rather than only the upper-triangular portion of the matrix. It also appears that $NUCLEAR is similarly "square" rather than triangular. Delete these two groups from FILE47 and you'll likely be OK. NBO rarely uses either group.

Also, when discarding $KINETIC and $NUCLEAR, ensure that there is no blank line at the end of FILE47. The FILE47 parser becomes confused by any blank lines at the end of the file. This will be fixed in our next release.

Perhaps you're using an older version of Orca, because I haven't heard about this issue recently (but seem to recall hearing something similar in the past).
我们买来的nbo安装好后，只能给NBO命令产生47文件，然后对47文件进行修改（去掉47文件$KINETIC后面的东西）再单独调用gennbo来计算，可以正常产生out文件和77文件。
请教您，我们在做结构优化时，可不可以先优化，再把优化后的结构单独拿出来重新编写输入文件用NBO命令产生47文件，再将47文件进行修改后单独调用gennbo，得到的这个电荷是不是就是优化后的结构的nbo电荷？

sobereva

dingliping1108 发表于 2016-3-15 10:35
之前安装nbo有点问题一直在这个帖子中问您http://bbs.keinsci.com/forum.php?mod=viewthread&tid=2726&extr ...

可以，是

dingliping1108

sobereva 发表于 2016-3-15 14:14
可以，是

谢谢sob老师