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docs.it4i.cz
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7860f60e
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7860f60e
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2 years ago
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Jakub Kropáček
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Jakub Kropáček
2 years ago
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docs.it4i/software/chemistry/orca.md
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@@ -17,8 +17,6 @@ $ ml av orca
You can test a serial computation with this simple input file. Create a file called orca_serial.inp and fill it with the following ORCA commands:
```
bash
# Taken from the Orca manual
# https://orcaforum.cec.mpg.de/OrcaManual.pdf
!
HF SVP
*
xyz 0 1
C 0 0 0
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@@ -87,8 +85,6 @@ Your serial computation can be easily converted to parallel. Simply specify the
Do not use the
`! PAL`
directive as only PAL2 to PAL8 is recognized.
```
bash
# Taken from the Orca manual
# https://orcaforum.cec.mpg.de/OrcaManual.pdf
!
HF SVP
%pal
nprocs 512
# 4 nodes, 128 cores each
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