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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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