Thanks for the input @deprince. It turned out to be a memory error after all. I tried an interactive job on SLURM (srun). Specifying different parameters for --mem led to the various results:
-
--mem 6000ERROR: cpu tmp: invalid argument -
--mem 12000Killed -
--mem 15000CCSD total energy…PASSED
This is my output of nvidia-smi:
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 418.40.04 Driver Version: 418.40.04 CUDA Version: 10.1 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
|===============================+======================+======================|
| 0 GeForce GTX TIT... On | 00000000:04:00.0 Off | N/A |
| 22% 35C P8 15W / 250W | 0MiB / 12212MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: GPU Memory |
| GPU PID Type Process name Usage |
|=============================================================================|
| No running processes found |
+-----------------------------------------------------------------------------+