QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Lim changmin on April 19, 2025, 17:22

Title: can someone help with log file update problem?
Post by: Lim changmin on April 19, 2025, 17:22

Hello, I am trying to optimize some amorphous structures, but the log file would not update.
I am not sure what caused this issue.
I am attaching the log file

the log file won't update and so as hdf5 file

It just stopped at this point
+------------------------------------------------------------------------------+
| Diagonalization solver parallelization report                                |
+------------------------------------------------------------------------------+
| Total number of processes: 240                                               |
| Total number of k-points: 14                                                 |
| Processes per k-point: 18                                                    |
+------------------------------------------------------------------------------+
| Process occupation                                                           |
+------------------------------------------------------------------------------+
| Processes   0 -  17: |=====================================================| |
| Processes  18 -  35: |==========================                           | |
| Processes  36 -  53: |==========================                           | |
| Processes  54 -  71: |==========================                           | |
| Processes  72 -  89: |==========================                           | |
| Processes  90 - 107: |==========================                           | |
| Processes 108 - 125: |==========================                           | |
| Processes 126 - 143: |==========================                           | |
| Processes 144 - 161: |==========================                           | |
| Processes 162 - 179: |==========================                           | |
| Processes 180 - 197: |==========================                           | |
| Processes 198 - 215: |==========================                           | |
| Processes 216 - 233: |==========================                           | |
| Processes 234 - 239: |                                                     | |
+------------------------------------------------------------------------------+
| WARNING: Some processes are idle.                                            |
+------------------------------------------------------------------------------+
|   0 E = -840.065 dE =  1.374980e+01 dH =  1.790209e+00                       |

thank you

Title: Re: can someone help with log file update problem?
Post by: filipr on April 22, 2025, 09:49

Can you share what kind of CPU, Operating System and network interface (ethernet/infiniband) these nodes have?

On another note: This level of parallelism is way overkill for this system and will probably make it run slower, not faster. You're trying to use 18 processes so find the eigenvalues of a 1004x1004 matrix, which is honestly not that big and can be done pretty quick on even a laptop CPU.

I suggest that you run on a single 48 core node with 16 MPI processes and 3 OpenMP threads. This will ensure that each MPI process get one k-point and three CPU cores are working on the matrices for that k-point.