Molpro 2015 not working in new installations

[Breno Galvão]

Dear all,

I have a MOLPRO license, Version 2015.1, which I am used to install via 

./molpro-mpp-2015.1.22.linux_x86_64_openmp.sh

I have used this many times in the past and worked fine.

In newer versions of Linux, the installation proceeds normally, including the password and token part

However, whenever I try to run any simple example, no output is generated, and I receive the error message:

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 34301 RUNNING AT fedora
=   EXIT CODE: 139
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)
This typically refers to a problem with your application.

Please see the FAQ page for debugging suggestions 

It is not an input problem, as it does not work even with the example inputs that come with molpro.

Is anyone else facing this problem?

Any clues?

Best, 
Breno

 

[tibo...@gmail.com]

Dear Breno,

1. 2015.1.22 is not the latest version of Molpro 2015. Maybe with the final patch version you would have more success?

2. Are you getting 0 byte output files or no files are created at all?

Best,

Tibor

[Breno Galvão]

Thanks Tibor!

1) I thought that I was not allowed to download new updates after 2018. 

Unfortunately I have no funding to buy a new version

But after your recommendation, I found that I could download a patched version of MOLPRO 2015.

This worked, thank you so much.

I found an email from Peter Knowles saying that "Important bug fixes will be applied when necessary to Molpro2015 until June 30, 2020."

So I guess after this patch I just download, there will be no more.

Thanks again.

2) The output files were not created at all.

[tibo...@gmail.com]

In case you run into the 0-byte output issue, there is no fix AFAIK, but as a workaround just keep trying to start it until it works.

[Y Zhu]

Dear Tibor, Breno,

I think I encounter the same problem as this one.

I am installing Molpro 2015 on supercomputer MeluXina with molpro-mpp-2015.1.38.linux_x86_64_openmp.sh.gz binary file and our .token license file, following the same procedure as I did on other clusters which works fine.

However, the output file was not created when I submitted a simple test job (HF single point calculation for CH3) with slurm script, although the status remained "RUNNING" for several minutes. Moreover, if I run an empty job by executing "$ molpro" command directly it should print out the header information when Molpro works properly, while on MeluXina I got "Segmentation fault" error after executing "$ molpro".

Could this problem due to the version as well?

Best regards,

Yuxiang

[tibo...@gmail.com]

Dear Yuxiang,

It is really impossible to know. Update 38 (the one you have the installer for) is not the last version of the 2015 series. You can try using the final version of the 2015 series, it may or may not fix whatever the issue is.

But at this point in time, Molpro 2015 is no longer supported. It will not be updated ever again. So if you have the budget, the best option is to buy a license for the current versions, which receive code improvements and bugfixes regularly.

My best guess is that your problem may be related to your cluster's MPI environment and how it interacts with the MPI code linked into the binary you have, or the interactions between the Molpro shell script and the cluster's queuing system.

You should be able to eventually make things work, but be prepared to bash your head against a wall for 2 weeks until you reach a working solution.

Best,

Tibor