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Brilliantly Advanced General Electronic-structure Library
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CASPT2 gradient parallelization error - unknown error #194

Closed AlexPrihodko closed 3 years ago

AlexPrihodko commented 4 years ago

Hi,

I calculated analytical gradient in CASPT2 (12 active orbitals, 3 states, 63 atoms) using more than one processor (firstly, I used 12 processors, then, when I found a problem, I tried from 1 to 3 processors) and found some error at the end of out-file which doesnn't give any information about itself:

= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 32660 RUNNING AT node-002 = EXIT CODE: 7 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

Error appeares only when I use two or more procesors. Do you have any ideas, what it can be? Thanks in advance for your help.

Input (opt_caspt2_grad.txt):

opt_caspt2_grad.txt

Output (opt_grad_2pr.txt):

opt_grad_2pr.txt

shiozaki commented 4 years ago

You are running all of the MPI processes on the same node. I assume that you ran out of memory.

On Mon, Jan 27, 2020 at 7:01 AM AlexPrihodko notifications@github.com wrote:

Hi,

I calculated analytical gradient in CASPT2 (12 active orbitals, 3 states, 63 atoms) using more than one processor (firstly, I used 12 processors, then, when I found a problem, I tried from 1 to 3 processors) and found some error at the end of out-file which doesnn't give any information about itself:

= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 32660 RUNNING AT node-002 = EXIT CODE: 7 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

Error appeares only when I use two or more procesors. Do you have any ideas, what it can be? Thanks in advance for your help.

Input (opt_caspt2_grad.txt):

opt_caspt2_grad.txt https://github.com/nubakery/bagel/files/4116902/opt_caspt2_grad.txt

Output (opt_grad_2pr.txt):

opt_grad_2pr.txt https://github.com/nubakery/bagel/files/4116914/opt_grad_2pr.txt

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