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calcoloscientifico:userguide:dalton [03/09/2023 10:28] – fabio.spatarocalcoloscientifico:userguide:dalton [03/09/2023 10:41] (versione attuale) – fabio.spataro
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-===== Dalton suite =====+===== Dalton =====
  
 The kernel of the Dalton suite is the two powerful molecular electronic structure programs, **Dalton** and **LSDalton**: The kernel of the Dalton suite is the two powerful molecular electronic structure programs, **Dalton** and **LSDalton**:
  
 [[https://daltonprogram.org|Dalton and LSDalton]] [[https://daltonprogram.org|Dalton and LSDalton]]
- 
-===== Dalton ===== 
  
 ==== Dalton examples ==== ==== Dalton examples ====
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 <code bash slurm-dalton-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
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 #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
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 <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
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 #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
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 <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
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 #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
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 <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
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 #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
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 <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
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 #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
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 <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
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 #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
calcoloscientifico/userguide/dalton.1693729730.txt.gz · Ultima modifica: 03/09/2023 10:28 da fabio.spataro
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