 Re: GPU-accelerated version OpenMX 3.9.9 is now available ( No.1 ) |
- Date: 2025/11/28 12:46
- Name: Hiroyuki Kawai <f21j501c@mail.cc.niigata-u.ac.jp>
- References: https://github.com/dc1394
- Dear OpenMX users,
I have released the OpenMX 3.9.9 GPU Docker image.
You can easily try OpenMX 3.9.9 GPU on computers equipped with NVIDIA GPUs.
The steps are as follows:
1. Install Docker.
2. Install the NVIDIA Container Toolkit.
3. Run: `docker run --gpus all --shm-size=4gb --rm -it -v /path/to/inputs:/work dc1394/openmx3.9.9-gpu-ubuntu24.04:0.1`. Ensure `/path/to/inputs` is created beforehand.
4. Run tests with `cd openmx_work` and `mpirun -np 4 ./openmx -runtest`.
This should yield results like the following:
1 input_example/Benzene.dat Elapsed time(s)= 6.43 diff Utot= 0.000000000044 diff Force= 0.000000000008
2 input_example/C60.dat Elapsed time(s)= 49.17 diff Utot= 0.000000000002 diff Force= 0.000000000001
3 input_example/CO.dat Elapsed time(s)= 9.99 diff Utot= 0.000000000072 diff Force= 0.000000001358
4 input_example/Cr2.dat Elapsed time(s)= 8.04 diff Utot= 0.000000000439 diff Force= 0.000000000049
5 input_example/Crys-MnO.dat Elapsed time(s)= 80.04 diff Utot= 0.000000000038 diff Force= 0.000000002306
6 input_example/GaAs.dat Elapsed time(s)= 101.35 diff Utot= 0.000000000021 diff Force= 0.000000000003
7 input_example/Glycine.dat Elapsed time(s)= 5.52 diff Utot= 0.000000000001 diff Force= 0.000000000001
8 input_example/Graphite4.dat Elapsed time(s)= 7.52 diff Utot= 0.000000000019 diff Force= 0.000000000005
9 input_example/H2O-EF.dat Elapsed time(s)= 5.11 diff Utot= 0.000000000105 diff Force= 0.000000000002
10 input_example/H2O.dat Elapsed time(s)= 4.96 diff Utot= 0.000000000102 diff Force= 0.000000001624
11 input_example/HMn.dat Elapsed time(s)= 12.61 diff Utot= 0.000000000345 diff Force= 0.000000000011
12 input_example/Methane.dat Elapsed time(s)= 4.35 diff Utot= 0.000000000006 diff Force= 0.000000000001
13 input_example/Mol_MnO.dat Elapsed time(s)= 8.89 diff Utot= 0.000000000584 diff Force= 0.000000000068
14 input_example/Ndia2.dat Elapsed time(s)= 23.17 diff Utot= 0.000000000000 diff Force= 0.000000000001
Total elapsed time (s) 327.16
You can verify that the calculation is correct.
Best regards,
Hiroyuki Kawai
 |
| Re: GPU-accelerated version OpenMX 3.9.9 is now available ( No.2 ) |
- Date: 2025/11/27 03:30
- Name: Iman <atila581@gmail.com>
- I get the following message when I try to install openmx_3.9.9-2_amd64.deb:
atila@atila-N501VW:~$ sudo apt-get install openmx_3.9.9-2_amd64.deb
Reading package lists... Done
Building dependency tree... Done
Reading state information... Done
E: Unable to locate package openmx_3.9.9-2_amd64.deb
E: Couldn't find any package by glob 'openmx_3.9.9-2_amd64.deb'
E: Couldn't find any package by regex 'openmx_3.9.9-2_amd64.deb'
Sincerely yours
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| Re: GPU-accelerated version OpenMX 3.9.9 is now available ( No.3 ) |
- Date: 2025/11/28 13:07
- Name: Hiroyuki Kawai <f21j501c@mail.cc.niigata-u.ac.jp>
- Dear Iman,
OpenMX cannot be installed via apt. To easily install OpenMX, please use Docker. If you do not have an NVIDIA GPU, please refer to the URL below to install OpenMX.
https://www.openmx-square.org/forum/patio.cgi?mode=view&no=3492
If you have an NVIDIA GPU, please follow the steps below to install GPU OpenMX.
1. Install Docker using the URL below as a reference.
https://docs.docker.com/engine/install/
2. Install the NVIDIA Container Toolkit using the URL below as a reference.
https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/install-guide.html
3. Run `docker run --gpus all --shm-size=4gb --rm -it -v /path/to/inputs:/work dc1394/openmx3.9.9-gpu-ubuntu24.04:0.1`. You must create the `/path/to/inputs` directory beforehand.
4. Change directories with `cd openmx_work` and run the test with `mpirun -np 4 ./openmx -runtest`.
Sincerely yours,
Hiroyuki Kawai
|
GPU-accelerated version OpenMX 3.9.9 is now available