Created a Docker image for OpenMX 3.9.9 |
- Date: 2025/11/28 14:09
- Name: Hiroyuki Kawai
<f21j501c@mail.cc.niigata-u.ac.jp>
- Dear OpenMX users,
I have created a Docker image for OpenMX 3.9.9 for those having trouble compiling it. I used Ubuntu 22.04 as the host OS, gcc/gfortran as the compiler, Intel MPI for MPI, and Intel MKL.
To use this, follow the steps below.
1. Install Docker using the URL below as a reference.
https://docs.docker.com/engine/install/
2. Run: `docker run --shm-size=4gb --rm -it -v /path/to/inputs:/work dc1394/openmx3.9.9-intel-ubuntu22.04`. Ensure `/path/to/inputs` is created beforehand.
3. Run tests with `cd openmx_work` and `mpirun -np 4 ./openmx -runtest`.
I verified the difference in OpenMX runtest execution time between the host OS and the Docker guest OS. On the host OS, it took 94.55 seconds, while on the guest OS it took 135.28 seconds. Running on the Docker guest OS achieved approximately 70% of the host OS speed. The results of runtest.result in each environment are as follows.
Host OS:
1 input_example/Benzene.dat Elapsed time(s)= 3.69 diff Utot= 0.000000000040 diff Force= 0.000000000002
2 input_example/C60.dat Elapsed time(s)= 9.17 diff Utot= 0.000000000001 diff Force= 0.000000000002
3 input_example/CO.dat Elapsed time(s)= 6.21 diff Utot= 0.000000000096 diff Force= 0.000000000391
4 input_example/Cr2.dat Elapsed time(s)= 6.05 diff Utot= 0.000000001148 diff Force= 0.000000000071
5 input_example/Crys-MnO.dat Elapsed time(s)= 13.88 diff Utot= 0.000000000003 diff Force= 0.000000000017
6 input_example/GaAs.dat Elapsed time(s)= 22.45 diff Utot= 0.000000000000 diff Force= 0.000000000000
7 input_example/Glycine.dat Elapsed time(s)= 3.24 diff Utot= 0.000000000001 diff Force= 0.000000000001
8 input_example/Graphite4.dat Elapsed time(s)= 3.14 diff Utot= 0.000000000007 diff Force= 0.000000000127
9 input_example/H2O-EF.dat Elapsed time(s)= 2.71 diff Utot= 0.000000000000 diff Force= 0.000000000002
10 input_example/H2O.dat Elapsed time(s)= 2.58 diff Utot= 0.000000000001 diff Force= 0.000000000821
11 input_example/HMn.dat Elapsed time(s)= 9.62 diff Utot= 0.000000000125 diff Force= 0.000000000028
12 input_example/Methane.dat Elapsed time(s)= 2.15 diff Utot= 0.000000000002 diff Force= 0.000000000000
13 input_example/Mol_MnO.dat Elapsed time(s)= 5.59 diff Utot= 0.000000000370 diff Force= 0.000000000042
14 input_example/Ndia2.dat Elapsed time(s)= 4.05 diff Utot= 0.000000000001 diff Force= 0.000000000000
Total elapsed time (s) 94.55
Guest OS:
1 input_example/Benzene.dat Elapsed time(s)= 2.79 diff Utot= 0.000000000039 diff Force= 0.000000000002
2 input_example/C60.dat Elapsed time(s)= 9.66 diff Utot= 0.000000000014 diff Force= 0.000000000004
3 input_example/CO.dat Elapsed time(s)= 6.42 diff Utot= 0.000000000096 diff Force= 0.000000000411
4 input_example/Cr2.dat Elapsed time(s)= 5.96 diff Utot= 0.000000001148 diff Force= 0.000000000072
5 input_example/Crys-MnO.dat Elapsed time(s)= 37.96 diff Utot= 0.000000000002 diff Force= 0.000000000004
6 input_example/GaAs.dat Elapsed time(s)= 32.65 diff Utot= 0.000000000002 diff Force= 0.000000000002
7 input_example/Glycine.dat Elapsed time(s)= 3.37 diff Utot= 0.000000000001 diff Force= 0.000000000003
8 input_example/Graphite4.dat Elapsed time(s)= 6.93 diff Utot= 0.000000000004 diff Force= 0.000000000047
9 input_example/H2O-EF.dat Elapsed time(s)= 2.84 diff Utot= 0.000000000000 diff Force= 0.000000000003
10 input_example/H2O.dat Elapsed time(s)= 2.55 diff Utot= 0.000000000001 diff Force= 0.000000000823
11 input_example/HMn.dat Elapsed time(s)= 10.26 diff Utot= 0.000000000125 diff Force= 0.000000000028
12 input_example/Methane.dat Elapsed time(s)= 2.20 diff Utot= 0.000000000005 diff Force= 0.000000000001
13 input_example/Mol_MnO.dat Elapsed time(s)= 6.43 diff Utot= 0.000000000370 diff Force= 0.000000000042
14 input_example/Ndia2.dat Elapsed time(s)= 5.26 diff Utot= 0.000000000001 diff Force= 0.000000000000
Total elapsed time (s) 135.28
Best regards,
Hiroyuki Kawai
 | |