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Here is my env var:
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
export NWCHEM_TOP=/home/shuyy/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCH…
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Dear all,
Now I am running the examples of "qmcpack_workshop_2019/day2_nexus/quantum_espresso/02_qe_diamond_dft_vmc".
When I run job for jastrow optimization, it returns as follow.
...
3.000…
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Hi,
See my suggestion here:
https://github.com/aiida-vasp/aiida-vasp/issues/318
What do you think about it?
Regards
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Following instructions in section 3.4, the calculation submitted to the daemon remains in state *Created* with the following daemon log output:
```
$ verdi daemon logshow
10/07/2019 12:17:43 PM …
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Hello shankar1729,
I tried to run some jDFTx calculation for a lithium metal surface. However, I observed a huge memory consumption for this calculation on the cluster. Attached you can find an exa…
shk11 updated
4 years ago
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I am trying to do a Chern number calculation using VASP. I have tested my build of the modified VASP+W90 by following the tutorials (Bi, WTe2, and Bi2Se3 all produce the expected result). Here is the …
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just wanted to use this opportunity to alert plugin developers that we're planning a new Quantum Mobile release for the first week of March (which will be used in a Wannier90 tutorial).
New plugin …
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aiida-core version: 1.1.1
1. When I set `metadata.options.resources` without `num_machines`, it raises "aiida.common.exceptions.InputValidationError: the `resources` input has to at least include `…
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Is it possible to simulate DNN workloads with the dev branch? Has anyone tried that?