communicator: s_parallel_info::icomm_o and icomm_ko.

improves nproc_ob related communication performance.

(PW, PY, PZ, PX), nproc_ob major ordering.

process_allocation = 'orbital_sequential'.

communicator: s_parallel_info::icomm_r, icomm_x, icomm_y, icomm_z, icomm_xy.improves nproc_rgrid related communication performance.(PX, PY, PZ, PW), nproc_rgrid major ordering.It indicates which communications should be executed in closer processes. Process_allocation input variable controls the order of the process distribution. PW = nproc_ob * nproc_k ( PX, PY, PZ ) = nproc_rgrid PPN = '# of process per node' ( we recommend the value 4 in Fugaku ) Requested process shape : ( PX, PY, PZ, PW ) Tofu - D network shape : ( TX, TY, TZ ) Actual process shape : ( TX * PPN, TY, TZ ) if ( process_allocation = 'grid_sequential' ): PW = PW1 * PW2 * PW3 PW1 = ( TX * PPN ) / PX PW2 = TY / PY PW3 = TZ / PZ TX = ( PX * PW1 ) / PPN TY = PY * PW2 TZ = PZ * PW3 else if ( process_allocation = 'orbital_sequential' ): PX = PX1 * PX2 * PX3 PX1 = ( TX * PPN ) / PW PX2 = TY / PY PX3 = TZ / PZ TX = ( PW * PX1 ) / PPN TY = PY * PX2 TZ = PZ * PX3įrom these conditions, you can determine the suitable process distribution and the Tofu-D network shape (compute node shape). Namelist variables that are used in our exercises are explained at Inputs. A complete list of namelist variables is given in the file SALMON/manual/input_variables.md. There are more than 20 groups of namelists. We prepare explanations of the input files of the exercises that will help to prepare input files of your own interests. In Exercises, we prepare six exercises that cover typical calculations feasible by SALMON. Then the real-time electron dynamics calculation based on TDDFT is carried out specifying theory = 'tddft_pulse'. In the typical way, the ground state calculation based on DFT is first carried out specifying theory = 'dft'. A choice of the calculation mode or theory in the calculation is specified by the variable theory in the namelist &calculation. The boundary condition is specified by the variable iperiodic in the namelist &system.Ĭalculations are usually achieved in two steps first, the ground state calculation is carried out and then electron dynamics calculations in real time is carried out. SALMON describes electron dynamics in systems with both isolated and periodic boundary conditions. Note that many variables have their default values so that it is not necessary to give values for all variables.ĭescriptions of the variables may appear at any position if they are between &namelist and /. & namelist1 variable1 = int_value variable2 = 'char_value' / & namelist2 variable1 = real8_value variable2 = int_value1, int_value2, int_value3 /Ī block of namelists starts with &namelist line and ends with / line.īetween two lines of &namelist and /, descriptions of variables and their values appear. Unified-pseudopotential-format (NC type only in SALMON) Pseudopotentialįritz-Haber-Institute (FHI) pseudopotentialsįormat 8 for ABINIT norm-conserving pseudopotentials fhi can be obtained from the ABINIT website (this is a part of previous atomic data files for the ABINIT code). In SALMON, several formats of pseudopotentials may be usable (listed below).įor example, pseudopotentials with an extension. You may find pseudopotentials of some elements in the samples prepared in Exercises. SALMON utilizes norm-conserving (NC) pseudpotentials.įilenames of pseudopotentials should be written in the input file. If the build is successful, you will get a file salmon at the top-level build directory. The options of the ARCHITECUTRE are as follows: arch In executing the python script, you need to specify ARCHITECTURE that indicates the architecture of the CPU in your computer system such as intel-avx. configure.py -arch=ARCHITECTURE -prefix=./

If there were any problems to use CMake tools in your environment, you may use the GNU make tools. See Troubleshooting of the Installation Process.įor the installation of SALMON, we adopt the CMake tools as the first option. If no numerical library is installed on your computer system, you may need to install BLAS/LAPACK by yourself.

See Additional options in configure.py script.

If you use other compilers, you may need to change build scripts (CMake).

Fujitsu Scientific Subroutine Library 2 (SSL-II).

One of the following library packages for linear algebra:.

SALMON assumes users have one of the following compilers: In this guide, it is assumed that readers have a basic knowledge of Linux and its command line operations.įor the installation of SALMON, following packages are required.

Coomand to install cmake ubuntu