Table of contents
Docker Image
Once you successfully download the ChronusQ image, you can run it through:
docker run -v <local_dir>:/home/chronusq uwligroup/chronusq <input_file>
-v
means mounting a local directory (<local_dir>
) to /home/chronusq
in the image. For example, if you had an input file named input_file.inp
in a directory called "/home/myusername/test_cq", you would run:
docker run -v /home/myusername/test_cq:/home/chronusq uwligroup/chronusq input_file.inp
If you are running docker run
in the same directory as the input file, you can replace the <local_dir>
with the current directory, simplifying the invocation to
docker run -v ${PWD}:/home/chronusq uwligroup/chronusq input_file.inp
-t
is available if you intend to execute docker images from a specific version.
Note that the ChronusQ Docker images are not compiled with MPI, so currently CCSD is disabled in those images.
Compiled from source
Once ChronusQ has been compiled and installed, running a job is very simple. Just run the following on your command line where molecule.inp
is your input file:
chronusq molecule.inp
If you have built but have not installed ChronusQ, there is a symlink created to the executable in the root of your build directory. To use this, replace chronusq
with ./chronusq
.
Command line flags
ChronusQ can accept a limited number of command line arguments following the invocation. (in place of the input file) Each of these flags should be followed with a space, then the name of the file expected.
Flag | Description |
---|---|
-i |
Input file |
-o |
Output file |
-b |
Binary file |
-z |
Old binary file to copy |
-s |
Scratch file |
Using a combination of these flags, you can customize where you want any of your output to go. This can be particularly helpful if you want to redirect the binary file or output file to local scratch space on a cluster. For example:
chronusq -i molecule.inp -b /tmp/molecule.bin -o /tmp/molecule.out
Reading in from previous job
Let's say we want to run ChronusQ using an SCF result from a previous calculation, with the old density matrix. In the new input file molecule_new.inp
we can add the following keyword to the [SCF]
section:
[SCF]
guess = readden
Now all we have to do is specify the old .bin
file upon invocation of ChronusQ like so:
<invocation command> -i molecule_new.inp -z molecule_old.bin
where <invocation command>
is either chronusq
for source builds or the docker run
invocation for Docker images.