Compiling different version and possible bug in current one,

Hi,

Thank you very much for BURAI, it is a fantastic tool much better that pwGUI.

I have several issue that want to describe:

1- Is it possible for you to compile QE with intel-fortran to enhance its performance and speed?

2- In the current version(6.1), when I try to manually execute pw.x (and I have already included all necessary dll files), the number of threads is always set to 8 and so,

mpiexec.exe -np 1 pw.x -in input_file

will correspond to a parallel simulation with 8 cores (or threads) and there is no way to decrease "core/thread number".

3- For evaluation of the current compiled version, I run set of input files to calculate the stress-strain relation of Fe and compared my results with its corresponding unix version. The results are much different, especially in calculated stress - tstress=.TRUE. (I thought maybe there is a bug in compiled windows pw.x).

4- This is a personal request: Can you please compile version 5.4 for windows 10 64-bit and email it for me? I am not familiar with compilation of linux-based programs on windows and this will really help me at the moment.

Thank you very much.

4件のコメント

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Satomichi Nishihara

2017年8月14日

Hi Arjangmehr,

I am sorry for the delay in replying.

> 1- Is it possible for you to compile QE with intel-fortran to enhance its performance and speed?

Sorry, it is impossible because I do not have an Intel Fortran Compiler.

> 2- In the current version(6.1), when I try to manually execute ...

You can set the number of threads a process with the environmental variable "OMP_NUM_THREADS" .

For example, a calculation with 4 processes x 2 threads (= 8 threads in total) is performed as:

set OMP_NUM_THREADS=2

mpiexec.exe -n 4 pw.exe -in input_file

> 3- For evaluation of the current compiled version, I run set of input ...

I want to know the details.

Please, give me your input and output files.

> 4- This is a personal request: Can you please compile version 5.4 for windows ...

I cannot provide compiled Ver.5.4 right away.

But, I may be able to help you to compile it by yourself.

chris patino

2024年2月02日

返信先

Hello Mr. Nishihara,

I've been having a similar, but opposite issue; BURAI is running much faster than installations of quantum espresso I've compiled myself.

In particular, I've done some calculations on a windows laptop using BURAI, and two high performance linux machines with quantum espresso installations I compiled, and BURAI on windows outperforms both of them by a large margin.

I was wondering if you could tell me a bit about how the quantum espresso executables, in particular pw.x, were compiled for the latest windows version of BURAI, so that I could try to replicate it on my own installations of quantum espresso.

ちなみに、日本語で答えても良いですよ。宜しくお願い致します。