Bureaucrats, cc_docs_admin, cc_staff
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ORCA: Difference between revisions
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===Notes=== | ===Notes=== <!--T:15--> | ||
* To make sure that the program runs efficiently and makes use of all the resources or the cores asked for in your job script, please add this line <code>%pal nprocs <ncores> end</code> to your input file as shown in the above example. Replace <code><ncores></code> by the number of cores you used in your script. | * To make sure that the program runs efficiently and makes use of all the resources or the cores asked for in your job script, please add this line <code>%pal nprocs <ncores> end</code> to your input file as shown in the above example. Replace <code><ncores></code> by the number of cores you used in your script. | ||
===(Sep. 6 2019) Temporary fix to OpenMPI version inconsistency issue=== | ===(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), 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. | ||
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The following two commands prepares a custom openmpi/3.1.4 for orca/4.2.0: | The following two commands prepares a custom openmpi/3.1.4 for orca/4.2.0: | ||
module load gcc/7.3.0 | module load gcc/7.3.0 | ||
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Additional notes from the contributor: | Additional notes from the contributor: | ||
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This is a '''temporary''' fix prior to the official upgrade of openmpi on Compute Canada clusters. Please remember to delete the manually installed orca binaries once the official openmpi version is up to date. | This is a '''temporary''' fix prior to the official upgrade of openmpi on Compute Canada clusters. Please remember to delete the manually installed orca binaries once the official openmpi version is up to date. | ||
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The compiling command does not seem to apply to openmpi/2.1.x. | The compiling command does not seem to apply to openmpi/2.1.x. | ||
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