Dear all
Let's imagine the following scenario. In a cluster, I have a folder named "/work/projectnumber/projectnumber/user/CrSBr". In this folder, I have different subfolders. The relevant ones for this case are called "Input-Files", "ucf-Files", and "mat-Files":
(i) Within "Input-Files", the following subfolders exist (each new line implies that the folders cited are within the above one):
- “Zero-Field-Cooling”, “Field-Cooling”, ", "Artificial-Domain-Wall", "Time-Series", "Inverse-Zero-Field-Cooling", "Inverse-Field-Cooling";
- “Monolayer”, “Multilayer”;
and in each of them there is a file named “input” with different specifications.
(ii) Within "ucf-Files", the following subfolders exist (each new line implies that the folders cited are within the above one):
- “Monolayer”, “Multilayer”;
- “Scaled-DMI”, “Unscaled-DMI”;
- “D3-D1-1”, “D3-D1-1with2”, “D3-D1-1with4”, “D3-D1-1with6”, “D3-D1-1with8”, “D3-D1-2”, “D3-D1-2with2”, “D3-D1-2with4”, “D3-D1-2with6”, “D3-D1-2with8”, “D3-D1-3”;
within these subfolders, there is a single file named "CrSBr-Monolayer-Unscaled-DMI-D3-D1-1.ucf" for the "ucf-Files/Monolayer/Unscaled-DMI/D3-D1-1" case and "CrSBr-Multilayer-Scaled-DMI-D3-D1-1with4.ucf" for the "ucf-Files/Multilayer/Scaled-DMI/D3-D1-1with4" case, to give two examples.
(iii) Finally, inside the "mat-Files", the following subfolders exist (each new line implies that the folders cited are within the above one):
- "Monolayer", "Multilayer";
- "Domain-Wall", "No-Domain-Wall";
within these last subfolders, there is a single file called "CrSBr-Monolayer-No-DW.mat" for the "mat-Files/Monolayer/No-Domain-Wall" case and "CrSBr-Multilayer-DW.mat" for the "mat-Files/Multilayer/Domain-Wall" case, to give two examples.
Now, let’s imagine that I want to create the following sequence of folders within the "CrSBr" for the case of simulations related to the "Input-Files/Field-Cooling". First, in "CrSBr", I want to create a folder called "Field-Cooling". Within "Field-Cooling", the following subfolders (each new line implies that the folders cited are within the above):
(i) "Monolayer", "Bilayer", "Trilayer";
(ii) "Rectangular-Sample", "Square-Sample";
(iii) "0-K", "2-K";
(iv) "Dipolar-Hierarchical", "Dipolar-Tensorial";
(v) "Scaled-DMI", "Unscaled-DMI";
(vi) "D3-D1-1", "D3-D1-1with2", "D3-D1-1with4", "D3-D1-1with6", "D3-D1-1with8", "D3-D1-2", "D3-D1-2with2", "D3-D1-2with4", "D3-D1-2with6", "D3-D1-2with8", "D3-D1-3".
In each of the folders in (vi), I need to paste the “input” file and two files named “vampire-parallel” and “CrSBr-Field-Cooling.slurm” (the latter two being in “CrSBr”. However, I need to change some parts of the “input” and “CrSBr-Field-Cooling.slurm” files depending on which folder path they will be placed in. So, for “input”:
(i) if the folder path contains “Rectangular-Sample”, I need the line “dimensions:system-size-x = x !nm” to become “dimensions:system-size-x = 200.0 !nm” and “dimensions:system-size-y = x !nm” to become “dimensions:system-size-y = 50.0 !nm”. If it is in “Square-Sample”, “dimensions:system-size-x = 100 !nm” and “dimensions:system-size-y = 100 !nm”.
(ii) If the folder path refers to “Bilayer”, I need the line “dimensions:system-size-z = x !nm” to become “dimensions:system-size-z = 1.62 !nm”, while if it refers to “Trilayer”, that line should become “dimensions:system-size-z = 2.43 !nm”. For both “Bilayer” and “Trilayer”, the “input” file comes from the “CrSBr/Input-Files/Multilayer” path.
(iii) Regardless of whether the case corresponds to “Monolayer” or “Multilayer”, I need to change the line “material:unit-cell-file = CrSBr-x.ucf” with the name corresponding to the final folder path where it will be hosted. For example, if the final folder is “CrSBr/Field-Cooling/Bilayer/Rectangular-Sample/0-K/Dipolar-Hierarchical/Scaled-DMI/D3-D1-1”, “material:unit-cell-file = CrSBr-Multilayer-Scaled-DMI-D3-D1-1.ucf”.
(iv) In this case “Field-Cooling”, as far as the “mat-Files” file is concerned, is of category “No-Domain-Wall”, so the line “material:file = CrSBr-x.mat” should be “material:file = CrSBr-Monolayer-No-DW.mat”/“material:file = CrSBr-Multilayer-No-DW.mat”.
(v) If the folder path contains “0-K”, I have to replace the line “sim:minimum-temperature = x” with “sim:minimum-temperature = 0.0”, and if it is in “2-K”, with “sim:minimum-temperature = 2.0”.
(vi) If the folder path contains “Dipolar-Hierarchical”, I have to replace the line “dipole:solver = x” with “dipole:solver = hiearchical” and with “dipole:solver = tensor” for “Dipolar-Tensorial”.
On the other hand, regarding “CrSBr-Field-Cooling.slurm”, I only need to change the line “#SBATCH --job-name=CrSBr-x” to “#SBATCH --job-name=CrSBr-1L-FC” for “Monolayer”, “#SBATCH --job-name=CrSBr-2L-FC” for “Bilayer”, and “#SBATCH --job-name=CrSBr-3L-FC” for “Trilayer”.
I have previously posted about related topics in this forum (sorry, I cannot link them since I am considered a new user). There are really good answers there, but I am still trying my best to understand them completely.
