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# You will receive a first email to verify the email address and activate the account. Follow the instructions in that email.
# You will receive a first email to verify the email address and activate the account. Follow the instructions in that email.
# Once the registration is complete you will get a '''second email''' stating that the "''registration for ORCA download and usage has been completed''".
# Once the registration is complete you will get a '''second email''' stating that the "''registration for ORCA download and usage has been completed''".
# [[Technical support | Contact us]] requesting access to ORCA with a copy of the '''second email''' mentioned above.
# [[Technical support | Contact us]] requesting access to ORCA with a copy of the '''second email'''.


== ORCA versions == <!--T:21-->
== ORCA versions == <!--T:21-->


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On July 2021, a version 5 of ORCA was released. This is a major upgrade of ORCA 4.
On July 2021, a first version 5 of ORCA was released. This is a major upgrade of ORCA 4.


=== ORCA 5 === <!--T:23-->
=== ORCA 5 === <!--T:23-->


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The first released versions 5.0 and 5.0.1 have few bugs that were fixed in the later version 5.0.2. Even if the version 5.0.1 is installed on Compute Canada clusters, users should use the latest one 5.0.2.
The first released versions 5.0 and 5.0.1 had a few bugs that were fixed in the following 5.0.2 version. Even if version 5.0.1 is installed on our clusters, we recommend that you use 5.0.2.


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<!--T:25-->
To load the version 5.0.2, use:
To load version 5.0.2, use:


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'''Note:''' The version 5.0.1 is kept on Compute Canada software stack but it may be removed any time.
'''Note:''' Version 5.0.1 is in our software stack but could be removed at any time.


=== ORCA 4 === <!--T:28-->
=== ORCA 4 === <!--T:28-->


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<!--T:29-->
The latest released version of ORCA 4 is "4.2.1". Other versions prior to this one are also available on Compute Canada software stack.
The latest released version of ORCA 4 is 4.2.1. Other versions prior to this one are also available in our software stack.


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<!--T:30-->
To load the version 4.2.1, use:
To load version 4.2.1, use:


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In addition to the different keywords required to run a given simulation, users should make sure to set two additional parameters:
In addition to the different keywords required to run a given simulation, you should make sure to set two additional parameters:


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* Number of CPUs:
* number of CPUs


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<!--T:37-->
* maxcore:
* maxcore


==Using the software== <!--T:3-->
==Using the software== <!--T:3-->
To see what versions of ORCA are currently available, type <code>module spider orca</code>. For detailed information about a specific version, including what other modules must be loaded first, use the module's full name. For example, <code>module spider orca/4.0.1.2</code>.
To see which versions of ORCA are currently available, type <code>module spider orca</code>. For detailed information about a specific version, including the other modules that must be loaded first, use the module's full name. For example, <code>module spider orca/4.0.1.2</code>.


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===(Sep. 6 2019) Temporary fix to OpenMPI version inconsistency issue=== <!--T:16-->
===(Sep. 6 2019) Temporary fix to OpenMPI version inconsistency issue=== <!--T:16-->
For some type of calculations (DLPNO-STEOM-CCSD in particular), one could receive unknown openmpi related fatal errors. This could be due to using an older version of openmpi (''i.e.'' 3.1.2 as suggested by 'module' for both orca/4.1.0 and 4.2.0) than recommended officially (3.1.3 for orca/4.1.0 and 3.1.4 for orca/4.2.0). To temporarily fix this issue, one can build a custom version of openmpi.
For some type of calculations (DLPNO-STEOM-CCSD in particular), you could receive unknown openmpi related fatal errors. This could be due to using an older version of openmpi (''i.e.'' 3.1.2 as suggested by 'module' for both orca/4.1.0 and 4.2.0) than recommended officially (3.1.3 for orca/4.1.0 and 3.1.4 for orca/4.2.0). To temporarily fix this issue, one can build a custom version of openmpi.


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The following two commands prepares a custom openmpi/3.1.4 for orca/4.2.0:
The following two commands prepare a custom openmpi/3.1.4 for orca/4.2.0:
         module load gcc/7.3.0
         module load gcc/7.3.0
         eb OpenMPI-3.1.2-GCC-7.3.0.eb --try-software-version=3.1.4
         eb OpenMPI-3.1.2-GCC-7.3.0.eb --try-software-version=3.1.4
When the building is finished, one can load the custom openmpi using module:
When the building is finished, you can load the custom openmpi using module:
         module load openmpi/3.1.4
         module load openmpi/3.1.4
At this step, one can manually install orca/4.2.0 binaries from the official forum under the home directory after finishing the registration on the official orca forum and being granted access to the orca program on Compute Canada clusters.
At this step, one can manually install orca/4.2.0 binaries from the official forum under the home directory after finishing the registration on the official orca forum and being granted access to the orca program on Compute Canada clusters.
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* ORCA Forum
* [https://orcaforum.kofo.mpg.de/app.php/portal ORCA Forum]


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