[salmon-user:00286] Issue related to SALMON installation

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rasheed shaik

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Feb 16, 2024, 3:27:55 AM2/16/24

to salmo...@salmon-tddft.jp

Dear SALMON developers and users

I am installing the SALMON package on my PC for doing simulations for my research work. I have followed the installation steps given in https://salmon-tddft.jp/webmanual/current/html/install_and_run.html and when I try to execute the configure.py by specifying the compiler manually I see the following errors in my terminal (screenshot attached).

Specifications of the PC are as follows

Operating system: Linux Mint 20.3 Cinnamon

Processor: Intel© Core™ i5-8265U CPU @ 1.60GHz × 4

Compiler: gcc (Ubuntu 9.4.0-1ubuntu1~20.04.2) 9.4.0

How can I resolve this issue? Any help would be greatly appreciated. Thank you.

Rasheed Shaik,

Research Scholar,

I-Ph.D( Physics),

DI1602,

IIT Mandi,

H.P.

Tran Trung Luu

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Feb 20, 2024, 2:43:45 AM2/20/24

to salmo...@salmon-tddft.jp

Dear Rasheed,

It seems to me that your MPI Fortran is not properly installed or not added into path.

You can try this first:

+ Set the environment for intel compilers:

source /opt/intel/oneapi/setvars.sh intel64

If after doing this, your configure.py does not work, then you can try these:

+ Reinstall intel oneAPI BaseKit first

wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18445/l_BaseKit_p_2022.1.1.119.sh

sudo sh ./l_BaseKit_p_2022.1.1.119.sh

+ Reinstall intel oneAPI HPCKit

wget https://registrationcenter-download.intel.com/akdlm/irc_nas/18438/l_HPCKit_p_2022.1.1.97.sh

sudo sh ./l_HPCKit_p_2022.1.1.97.sh

+ Set the environment for intel compilers:

source /opt/intel/oneapi/setvars.sh intel64

It is important that you set the path properly after installing intel oneAPI and HPCKit. After that you can run make and make install.

This works perfectly on both CentOS, Ubuntu and I also assisted another user using the same commands.

Best regards,

Trung

Tran Trung Luu, Ph.D

Assistant Professor

Ultrafast Optics and Attosecond Science, Department of Physics

The University of Hong Kong (HKU)

Room 311A, Chong Yuet Ming Physics Building

Pokfulam road, Hong Kong Island, Hong Kong

Tel: (+852) 3917 2364

Web: https://www.physics.hku.hk/~ttluu/

From: Yamada Shunsuke <yamada....@qst.go.jp>
Sent: Monday, February 19, 2024 10:15
To: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
Subject: [salmon-user:00287] Re: Issue related to SALMON installation

Dear Shaik-san,

From the error output, the compiler “mpifort” seems to be broken. This looks MPI version of GNU fortran compiler. Pls check installation of the compiler.

Also, the flag “-xAVX” looks compile option for Intel compiler. If you want to use Intel compiler manually, pls specify as follows:

$ python3 ../configure.py --enable-mpi FC=mpiifort CC=mpiicc FFLAGS=…

SALMON has prepared configure files for some architectures. Pls check it out:

https://salmon-tddft.jp/webmanual/current/html/install_and_run.html#build-using-cmake

Sincerely,

Shunsuke

差出人: rasheed shaik <rashe...@gmail.com>
日付: 金曜日, 2024年2月16日 17:28
宛先: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名: [salmon-user:00286] Issue related to SALMON installation