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Describe the bug
Memory allocation is not set for Q-Chem jobs, so defaults to (I believe) 1 GB per process. For memory-intensive jobs, e.g. TS Hessian calculations, Q-Chem may crash due to insufficient memory.
To Reproduce
The following input script threw a memory error in the Q-Chem output file for the Hessian job when attempting to find a TS
Expected behavior
Memory is allocated in the same way as Gaussian, so a mem_total rem variable with the number of MB per process should be included by default in the %rem block.
Environment
Operating System: Linux
Python version: 3.10
autodE version: 1.3.5
The text was updated successfully, but these errors were encountered:
I've attached an input file with mem_total specified. I made a quick fix in the QChem.py wrapper by just inserting
# Q-Chem defines the total memory for the whole calculation, not# per coretotal_mem=int(Config.max_core.to("MB") *calc.n_cores)
self.write(f"mem_total {total_mem}")
inside the add_rem_block function.
I was in the process of submitting a pull request with this addition but I'm having trouble with the pip install '.[dev]' step in the Guidelines for Pull Requests (https://duartegroup.github.io/autodE/dev/contributing.html). If I continue to have problems with this I'll submit a new issue.
I was in the process of submitting a pull request with this addition but I'm having trouble with the pip install '.[dev]' step in the Guidelines for Pull Requests
Just tried this and it works okay for me – hmm. What error do you get?
Describe the bug
Memory allocation is not set for Q-Chem jobs, so defaults to (I believe) 1 GB per process. For memory-intensive jobs, e.g. TS Hessian calculations, Q-Chem may crash due to insufficient memory.
To Reproduce
The following input script threw a memory error in the Q-Chem output file for the Hessian job when attempting to find a TS
Expected behavior
Memory is allocated in the same way as Gaussian, so a
mem_total
rem variable with the number of MB per process should be included by default in the %rem block.Environment
The text was updated successfully, but these errors were encountered: