Strumenti Utente

Strumenti Sito

Traccia:
calcoloscientifico:userguide:dalton

Differenze

Queste sono le differenze tra la revisione selezionata e la versione attuale della pagina.

Link a questa pagina di confronto

Entrambe le parti precedenti la revisioneRevisione precedente
Prossima revisione		Revisione precedente
calcoloscientifico:userguide:dalton [03/09/2023 10:18] – fabio.spatarocalcoloscientifico:userguide:dalton [03/09/2023 10:41] (versione attuale) – fabio.spataro
Linea 1: Linea 1:
-===== Dalton/LSDalton =====+===== Dalton =====
  
-[[https://daltonprogram.org|Dalton/LSDalton]]+The kernel of the Dalton suite is the two powerful molecular electronic structure programs, **Dalton** and **LSDalton**: 
 + 
 +[[https://daltonprogram.org|Dalton and LSDalton]]
  
 ==== Dalton examples ==== ==== Dalton examples ====
 +
 +=== Dalton 2020.1 ===
  
 [[https://gitlab.com/dalton/dalton/-/tree/2020.1/DALTON/test/tddft_tda|tddft_tda]] [[https://gitlab.com/dalton/dalton/-/tree/2020.1/DALTON/test/tddft_tda|tddft_tda]]
Linea 11: Linea 15:
 === Dalton 2020.1 === === Dalton 2020.1 ===
  
-<code bash slurm-lsdalton-cpu.sh> +<code bash slurm-dalton-cpu.sh> 
-#!/bin/bash+#!/bin/bash --login
 #SBATCH --job-name=dalton_cpu #SBATCH --job-name=dalton_cpu
 #SBATCH --output=%x.o%j #SBATCH --output=%x.o%j
Linea 24: Linea 28:
 #SBATCH --account=<account> #SBATCH --account=<account>
  
-test -n "$SLURM_NODELIST" || exit+shopt -q login_shell || exit 1 
 +test -n "$SLURM_NODELIST" || exit 1
  
 module load gnu8 module load gnu8
Linea 38: Linea 43:
  
 <code bash slurm-dalton-cpu-mpi.sh> <code bash slurm-dalton-cpu-mpi.sh>
-#!/bin/bash+#!/bin/bash --login
 #SBATCH --job-name=dalton_cpu_mpi #SBATCH --job-name=dalton_cpu_mpi
 #SBATCH --output=%x.o%j #SBATCH --output=%x.o%j
Linea 50: Linea 55:
 #SBATCH --account=<account> #SBATCH --account=<account>
  
-test -n "$SLURM_NODELIST" || exit+shopt -q login_shell || exit 1 
 +test -n "$SLURM_NODELIST" || exit 1
  
 module load gnu8 module load gnu8
Linea 59: Linea 65:
 </code> </code>
  
-=== LSDalton 2020.0 ===+===== LSDalton =====
  
 ==== LSDalton examples ==== ==== LSDalton examples ====
 +
 +=== LSDalton 2020.0 ===
  
 [[https://gitlab.com/dalton/lsdalton/-/tree/release/2020/test/ddynam/ddyn_rapid|ddyn_rapid]] [[https://gitlab.com/dalton/lsdalton/-/tree/release/2020/test/ddynam/ddyn_rapid|ddyn_rapid]]
Linea 70: Linea 78:
  
 <code bash slurm-lsdalton-cpu.sh> <code bash slurm-lsdalton-cpu.sh>
-#!/bin/bash+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu #SBATCH --job-name=lsdalton_cpu
 #SBATCH --output=%x.o%j #SBATCH --output=%x.o%j
Linea 82: Linea 90:
 #SBATCH --account=<account> #SBATCH --account=<account>
  
-test -n "$SLURM_NODELIST" || exit+shopt -q login_shell || exit 1 
 +test -n "$SLURM_NODELIST" || exit 1
  
 module load gnu8 module load gnu8
Linea 97: Linea 106:
  
 <code bash slurm-lsdalton-cpu-omp.sh> <code bash slurm-lsdalton-cpu-omp.sh>
-#!/bin/bash+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu_omp #SBATCH --job-name=lsdalton_cpu_omp
 #SBATCH --output=%x.o%j #SBATCH --output=%x.o%j
Linea 110: Linea 119:
 #SBATCH --account=<account> #SBATCH --account=<account>
  
-test -n "$SLURM_NODELIST" || exit+shopt -q login_shell || exit 1 
 +test -n "$SLURM_NODELIST" || exit 1
  
 module load gnu8 module load gnu8
Linea 126: Linea 136:
  
 <code bash slurm-lsdalton-cpu-mpi.sh> <code bash slurm-lsdalton-cpu-mpi.sh>
-#!/bin/bash+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu_mpi #SBATCH --job-name=lsdalton_cpu_mpi
 #SBATCH --output=%x.o%j #SBATCH --output=%x.o%j
Linea 138: Linea 148:
 #SBATCH --account=<account> #SBATCH --account=<account>
  
-test -n "$SLURM_NODELIST" || exit+shopt -q login_shell || exit 1 
 +test -n "$SLURM_NODELIST" || exit 1
  
 module load gnu8 module load gnu8
Linea 155: Linea 166:
  
 <code bash slurm-lsdalton-cpu-mpi-omp.sh> <code bash slurm-lsdalton-cpu-mpi-omp.sh>
-#!/bin/bash+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu_mpi_omp #SBATCH --job-name=lsdalton_cpu_mpi_omp
 #SBATCH --output=%x.o%j #SBATCH --output=%x.o%j
Linea 167: Linea 178:
 #SBATCH --account=<account> #SBATCH --account=<account>
  
-test -n "$SLURM_NODELIST" || exit+shopt -q login_shell || exit 1 
 +test -n "$SLURM_NODELIST" || exit 1
  
 module load gnu8 module load gnu8
Linea 178: Linea 190:
 lsdalton ddyn_rapid.dal H2O.mol lsdalton ddyn_rapid.dal H2O.mol
 </code> </code>
- 
- 
  
calcoloscientifico/userguide/dalton.1693729135.txt.gz · Ultima modifica: 03/09/2023 10:18 da fabio.spataro
Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki