The usage of CPU for lammps with deepmd potential is only about 30%

[singlebook]

Hello, Dear DeepMD users,

I try to perform MD simulations by CPU based lammps with trained deepmd potential.

Each node of the HPC has 54 CPU processors and 12 K80 GPU processors.

The command for performing MD is

mpirun -np 12 lmp -in in.lmp

The usage of each CPU processor is only about 30%.

PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
36426 chenwei 20 0 0.271t 1.503g 0.996g S 34.4 1.2 3:17.74 lmp
36423 chenwei 20 0 0.271t 1.500g 0.996g S 33.4 1.2 3:17.04 lmp
36424 chenwei 20 0 0.271t 1.504g 0.996g S 32.1 1.2 3:21.26 lmp
36427 chenwei 20 0 0.271t 1.504g 0.996g S 32.1 1.2 3:16.77 lmp
36418 chenwei 20 0 0.271t 1.505g 0.996g S 31.8 1.2 3:19.87 lmp
36421 chenwei 20 0 0.271t 1.501g 0.996g S 31.5 1.2 3:16.69 lmp
36428 chenwei 20 0 0.271t 1.503g 0.996g S 31.1 1.2 3:18.11 lmp
36422 chenwei 20 0 0.271t 1.503g 0.996g S 30.1 1.2 3:22.58 lmp
36429 chenwei 20 0 0.271t 1.502g 0.996g S 29.8 1.2 3:19.35 lmp
36420 chenwei 20 0 0.271t 1.506g 0.996g S 29.5 1.2 3:16.88 lmp
36419 chenwei 20 0 0.271t 1.503g 0.996g S 28.8 1.2 3:16.52 lmp
36425 chenwei 20 0 0.271t 1.506g 0.996g S 28.8 1.2 3:15.43 lmp

Then I check the usage of GPU by "nvidia-smi". I found each card has 12 processes.

Wed Dec 30 09:19:07 2020
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 410.79 Driver Version: 410.79 CUDA Version: 10.0 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
|===============================+======================+======================|
| 0 Tesla K80 Off | 00000000:06:00.0 Off | 0 |
| N/A 56C P0 117W / 149W | 3284MiB / 11441MiB | 88% Default |
+-------------------------------+----------------------+----------------------+
| 1 Tesla K80 Off | 00000000:07:00.0 Off | 0 |
| N/A 36C P0 73W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 2 Tesla K80 Off | 00000000:0A:00.0 Off | 0 |
| N/A 44C P0 56W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 3 Tesla K80 Off | 00000000:0B:00.0 Off | 0 |
| N/A 40C P0 72W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 4 Tesla K80 Off | 00000000:10:00.0 Off | 0 |
| N/A 43C P0 55W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 5 Tesla K80 Off | 00000000:11:00.0 Off | 0 |
| N/A 36C P0 71W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 6 Tesla K80 Off | 00000000:86:00.0 Off | 0 |
| N/A 48C P0 57W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 7 Tesla K80 Off | 00000000:87:00.0 Off | 0 |
| N/A 41C P0 74W / 149W | 762MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 8 Tesla K80 Off | 00000000:8A:00.0 Off | 0 |
| N/A 48C P0 56W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 9 Tesla K80 Off | 00000000:8B:00.0 Off | 0 |
| N/A 39C P0 70W / 149W | 762MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 10 Tesla K80 Off | 00000000:91:00.0 Off | 0 |
| N/A 50C P0 52W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 11 Tesla K80 Off | 00000000:92:00.0 Off | 0 |
| N/A 39C P0 69W / 149W | 762MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+
| Processes: GPU Memory |
| GPU PID Type Process name Usage |
|=============================================================================|
| 0 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 1 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36418 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36419 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36420 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36421 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36422 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36423 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36424 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36425 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36426 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36427 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36428 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 36429 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
+-----------------------------------------------------------------------------+

It seems that most of the CPU time is spent on communication. How could I reduce it?

Best wishes,

Wei

[njzjz]

Please use the MPI package that is used to compile the LAMMPS, i.e. /home/chenwei/software/deepmd-kit/bin/mpirun.

[singlebook]

Thanks very much for your reply.

Now I use this command to perform MD:
/home/chenwei/software/deepmd-kit/bin/mpirun -np 12 /home/chenwei/software/deepmd-kit/bin/lmp -in im.lmp

The usage is still low!!

PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
55037 chenwei 20 0 0.271t 1.498g 0.992g S 56.3 1.2 1:59.91 lmp
55036 chenwei 20 0 0.271t 1.500g 0.992g S 35.1 1.2 2:14.47 lmp
55040 chenwei 20 0 0.271t 1.494g 0.992g S 33.1 1.2 2:03.27 lmp
55042 chenwei 20 0 0.271t 1.497g 0.992g S 32.1 1.2 2:00.07 lmp
55047 chenwei 20 0 0.271t 1.502g 0.992g S 31.5 1.2 1:57.67 lmp
55046 chenwei 20 0 0.271t 1.495g 0.992g S 30.5 1.2 1:51.08 lmp
55041 chenwei 20 0 0.271t 1.500g 0.993g S 30.1 1.2 1:50.72 lmp
55038 chenwei 20 0 0.271t 1.501g 0.993g S 29.8 1.2 1:51.21 lmp
55039 chenwei 20 0 0.271t 1.499g 0.992g S 29.8 1.2 1:48.69 lmp
55043 chenwei 20 0 0.271t 1.497g 0.992g S 28.8 1.2 1:51.47 lmp
55044 chenwei 20 0 0.271t 1.496g 0.993g S 27.8 1.2 1:50.61 lmp
55045 chenwei 20 0 0.271t 1.497g 0.993g S 27.8 1.2 1:51.34 lmp

Thu Dec 31 15:27:31 2020
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 410.79 Driver Version: 410.79 CUDA Version: 10.0 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
|===============================+======================+======================|
| 0 Tesla K80 Off | 00000000:06:00.0 Off | 0 |
| N/A 56C P0 118W / 149W | 3284MiB / 11441MiB | 85% Default |
+-------------------------------+----------------------+----------------------+
| 1 Tesla K80 Off | 00000000:07:00.0 Off | 0 |
| N/A 35C P0 73W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 2 Tesla K80 Off | 00000000:0A:00.0 Off | 0 |
| N/A 43C P0 56W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 3 Tesla K80 Off | 00000000:0B:00.0 Off | 0 |
| N/A 39C P0 72W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 4 Tesla K80 Off | 00000000:10:00.0 Off | 0 |
| N/A 42C P0 55W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 5 Tesla K80 Off | 00000000:11:00.0 Off | 0 |
| N/A 35C P0 71W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 6 Tesla K80 Off | 00000000:86:00.0 Off | 0 |
| N/A 48C P0 57W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 7 Tesla K80 Off | 00000000:87:00.0 Off | 0 |
| N/A 40C P0 74W / 149W | 762MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 8 Tesla K80 Off | 00000000:8A:00.0 Off | 0 |
| N/A 47C P0 56W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 9 Tesla K80 Off | 00000000:8B:00.0 Off | 0 |
| N/A 38C P0 70W / 149W | 762MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 10 Tesla K80 Off | 00000000:91:00.0 Off | 0 |
| N/A 49C P0 53W / 149W | 764MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 11 Tesla K80 Off | 00000000:92:00.0 Off | 0 |
| N/A 39C P0 69W / 149W | 762MiB / 11441MiB | 0% Default |
+-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+
| Processes: GPU Memory |
| GPU PID Type Process name Usage |
|=============================================================================|
| 0 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 0 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 270MiB |
| 1 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 1 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 2 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 3 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 4 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 5 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 6 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 7 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 8 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 9 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 10 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55036 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55037 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55038 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55039 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55040 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55041 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55042 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55043 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55044 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55045 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55046 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
| 11 55047 C /home/chenwei/software/deepmd-kit/bin/lmp 60MiB |
+-----------------------------------------------------------------------------+

[njzjz]

Do you use CPU version or GPU version? Why did you see it using nvidia-smi if it's CPU version...

[singlebook]

Everything I used is from "deepmd-kit-1.1.0-gpu-Linux-x86_64.sh."
Well, I install another package "deepmd-kit-1.1.0-cpu-Linux-x86_64.sh" now and perform MD with 24 processors, it is 100% this time. Do I have to install the GPU version from the sources ?

[singlebook]

Do you use CPU version or GPU version? Why did you see it using nvidia-smi if it's CPU version...

Well, there is no problem after deepmd-kit is upgraded to 1.3.1. Everything looks OK !