Parallel MPI execution: license issue

[Glxblt76]

Dear Turbomole developers and users,

I'm facing an issue when trying to launch Turbomole calculations on the cluster of my laboratory. I'm doing Turbomole calculations in China and my university bought the software to the local reseller. The reseller generated a license file based on the machine number of the master node of the cluster, in which the software is installed. However, we have to use a queuing system to carry out our calculations. bsub is used. After setting the environment variables as explained >> here <<, I tried to run the calculate script using the following shell script for a set of xyz files:

Code: ("script.sh") [Select]

#!/bin/bash
#BSUB -J 1
#BSUB -W 300:00
#BSUB -n 24
#BSUB -e errors.test.hybrid     # error file name in which test is replaced by the job ID
#BSUB -o output.test.hybrid     # output file name in which test is replaced by the job ID

ls *.xyz > list
calculate -l list -m BP-TZVP-COSMO-CART -f xyz > test.log

I ran this script using the following command:

bsub < script.sh

The script was successfully run, but then upon examining the output, the optimization froze in the running state after a few cycles. In the job.last, I found the following error message repeated several times:

ERROR: unknown host !
License file is NOT valid, please contact your local reseller or COSMOlogic

The same job did work, however, when I ran it directly on the master node (I am not supposed to do it this way, I am supposed to do my calculations on the other nodes of the cluster).

What should I do?

Best regards!

[uwe]

Hi,

I'd recommend to  simply follow what the output does suggest:

License file is NOT valid, please contact your local reseller or COSMOlogic

Uwe

[Glxblt76]

Dear Uwe,

Thanks for the suggestion. I indeed sent a message to the reseller and am waiting for his response. However, I just wanted to know whether it is possible to face this problem despite the license file being valid. Is this behavior supposed to occur as it occurs with an invalid license file? Is the calculation supposed to work for some cycles and then to stop?

Best regards.

[uwe]

Hi,

the license file is valid for the machines you have provided a host-ID for. So if you only sent the host-ID of the master node, only the master node is enabled. All other nodes have a different host-ID and thus will refuse to run. So you either need to generate host-IDs of all nodes or use a different license scheme - but this is why you have to contact your reseller or COSMOlogic directly.

Regards,
Uwe