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About building OpenMX on ubuntu
Date: 2020/05/26 18:24
Name: hiroaki tanzawa   <ht0812093@gmail.com>

Dear all,
Nice to meet you. Excuse me for posting suddenly.
My name is Hiroaki Tanzawa.

Although I am a poor engineer, I tried OpenMX on ubuntu this time.
As a result, we managed to succeed in building it.
After getting permission from Professor Ozaki, it became the process of posting to the OpenMX Forum.
I am very honored.

Below are the contents of the makefile and runtest.result.

--------------
makefile

###################################################################
# #
# Please set a proper CC and LIB for the compilation. #
# Examples of CC and LIB on several platforms are shown below. #
# #
###################################################################

CC = mpicc -O3 -fopenmp -I/usr/local/include -I/home/rc/TEST/lapack-3.5.0/lapacke/include
FC = mpif90 -O3 -fopenmp -I/home/rc/TEST/lapack-3.5.0/lapacke/include
LIB= -L/usr/local/lib -lfftw3 -L/home/rc/TEST/lib -llapack -lblas -lgfortran -lmpi_usempi -lmpi_mpifh -lmpi

After CC, FC, and LIB settings, the default contents will be used.

--------------

--------------
runtest.result.
1 input_example/Benzene.dat Elapsed time(s)= 36.58 diff Utot= 0.000000000000 diff Force= 0.000000000000
2 input_example/C60.dat Elapsed time(s)= 351.62 diff Utot= 0.000000000010 diff Force= 0.000000000003
3 input_example/CO.dat Elapsed time(s)= 54.35 diff Utot= 0.000000000000 diff Force= 0.000000000014
4 input_example/Cr2.dat Elapsed time(s)= 34.25 diff Utot= 0.000000000215 diff Force= 0.000000000011
5 input_example/Crys-MnO.dat Elapsed time(s)= 274.51 diff Utot= 0.000000000003 diff Force= 0.000000000000
6 input_example/GaAs.dat Elapsed time(s)= 181.35 diff Utot= 0.000000000002 diff Force= 0.000000000001
7 input_example/Glycine.dat Elapsed time(s)= 40.68 diff Utot= 0.000000000000 diff Force= 0.000000000001
8 input_example/Graphite4.dat Elapsed time(s)= 46.74 diff Utot= 0.000000000000 diff Force= 0.000000000000
9 input_example/H2O-EF.dat Elapsed time(s)= 22.20 diff Utot= 0.000000000000 diff Force= 0.000000000001
10 input_example/H2O.dat Elapsed time(s)= 13.68 diff Utot= 0.000000000000 diff Force= 0.000000000001
11 input_example/HMn.dat Elapsed time(s)= 84.32 diff Utot= 0.000000000000 diff Force= 0.000000000000
12 input_example/Methane.dat Elapsed time(s)= 12.44 diff Utot= 0.000000000006 diff Force= 0.000000000002
13 input_example/Mol_MnO.dat Elapsed time(s)= 46.05 diff Utot= 0.000000000000 diff Force= 0.000000000001
14 input_example/Ndia2.dat Elapsed time(s)= 22.24 diff Utot= 0.000000000000 diff Force= 0.000000000000


Total elapsed time (s) 1221.02
--------------

Next, about the environment.
--------------
Ubuntu: 18.04.4LTS (It is an environment launched by Virtual Box on Mac OS)
OpenMX Ver: Openmx3.8
Library: lapack-3.5.0, fftw3.3.8
Compiler: gcc 4.8.5
CPU(s):1
Thread(s) per core:1
Model name:Intel(R) Core(TM) i5-2435M CPU@ 2.40GHz
--------------

The Linux commands follows the OpenMX 3.8 user manual.

The reason I wanted to build it is because if I could build OpenMX from the source code with ubuntu,
I would have more freedom and could use machine learning for solid state physics and physical property research.
Comparing CentOS and ubuntu is because ubuntu has a better machine learning software library.
It's a matter of possibility and I don't know much about the physics, so I'm not sure if it works.
I hope it will help you in your research.

We apologize for the lengthy writing.

Best regards,
Hiroaki Tanzawa

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