Generating initial guess for the SCF calculation..

Dear MRCC users,

I am a newbie on using MRCC, even though have some years of using other QC programs.
Now I have a problem but cannot fix by myself although I tried many times.
I prepared the inputs (MINP, enclosed) as mentioned in the manual as well as those from the MTEST dir.
When I try to start the program by 'dmrcc', it always stucked at the step: "Generating initial guess for the SCF calculation...

".
Several files like "COORD.xyz EXIT KEYWD MOLDEN MOLDEN.perm VARS out" and a dir 'mrccjunk' were generated.



I tried to use the binary program, but that does not work.
I also tried using ORCA as the interface, it seems that the MRCC program works fine.
I uploaded all these files.


May you give a hand?
Thank you in advance,

Best Regards,
Jilai

Dear Jilai,

this example works well for me.
It is strange, that you do not get any error message.
Would
dmrcc > out 2> errorfile
yield anything in the errorfile?

My guess is that this might be a PATH setting issue.
Is the directory where the executables are placed added to your PATH environmental variable explicitly? It is not enough if you run ./dmrcc in the folder containing the executables.

Do you have any successful calculations with MRCC or all of them fails for you (excluding the ones through the interfaces)?

All the best,
Peter

Dear Peter,

Many thanks for your prompt reply.
The PATH was given explicitly:
export PATH=${PATH}:/work/jilai/sw/MRCC_sc

There is nothing in the errofile as you told me.
On the other hand, I can not run the MTEST calculations, the same situation happened and all failed yesterday.

It's strange.

Best Regards,
Jilai

Dear Jilai,

thanks for the reply.

Could you, please, provide some additional information?
- What is the PATH of your directory in which you are running dmrcc? It might be too long or contain characters that could be the source of the problem.
- Do you have any successful calculations except for the ones though the interfaces?
- Could you try to set scfiguess=ao in any of the failing jobs' MINP files? It would be informative if that works.
- Please, share the parameters of your system, OS, etc...

So far we are not sure how to solve this based on the available information.

Bests,
Peter

Dear Peter,

Thanks for your reply; here are the answers.

Have a nice weekend!

Jilai

nagypeter wrote: Dear Jilai,

thanks for the reply.

Could you, please, provide some additional information?
- What is the PATH of your directory in which you are running dmrcc? It might be too long or contain characters that could be the source of the problem.

/work/jilai/sw/MRCC_sc/mrcc

- Do you have any successful calculations except for the ones though the interfaces?
No. all failed.

- Could you try to set scfiguess=ao in any of the failing jobs' MINP files? It would be informative if that works.

Now, we have the following:
Please see the attachment.

- Please, share the parameters of your system, OS, etc...

Linux cluster-i 4.4.121-1.el7.elrepo.x86_64 #1 SMP Sun Mar 11 14:33:50 EDT 2018 x86_64 x86_64 x86_64 GNU/Linux

cat /proc/version
Linux version 4.4.121-1.el7.elrepo.x86_64 (mockbuild@Build64R7) (gcc version 4.8.5 20150623 (Red Hat 4.8.5-16) (GCC) ) #1 SMP Sun Mar 11 14:33:50 EDT 2018

lsb_release -a
LSB Version: :core-4.1-amd64:core-4.1-noarch
Distributor ID: Scientific
Description: Scientific Linux release 7.5 (Nitrogen)
Release: 7.5
Codename: Nitrogen

So far we are not sure how to solve this based on the available information.

Bests,
Peter

Dear Jilai,

thanks for the reply.

It seems like the error is right at a place where the scf executable should start in both cases. It is very strange, that there is no error message.

Could you make sure that the privileges of the /work/jilai/sw/MRCC_sc/scf file are correct and it is executable?

If so, please
1) create a clean folder
2) run dmrcc with the same MINP containing scfiguess=ao
3) after the dmrcc stops like you have reported, run the scf > out 2> errorfile command in the same folder containing all the temporary files produced by the dmrcc command

Please, post the contents of the out and errorfile and any other message you can collect.
Does the list and size of files change before and after the scf run?

Is this the latest release?
Did you try an older release or compiling the latest release yourself?

Thank you,
Peter