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--- calcoloscientifico:userguide:dalton [03/09/2023 10:13] – [Dalton examples] fabio.spataro
+++ calcoloscientifico: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 2020.1 ===
 [[https://gitlab.com/dalton/dalton/-/tree/2020.1/DALTON/test/tddft_tda|tddft_tda]]
+==== Job Dalton CPU ====
+=== Dalton 2020.1 ===
+<code bash slurm-dalton-cpu.sh>
+#!/bin/bash --login
+#SBATCH --job-name=dalton_cpu
+#SBATCH --output=%x.o%j
+#SBATCH --error=%x.e%j
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=0-00:30:00
+#SBATCH --mem=8G
+#SBATCH --partition=vrt
+#SBATCH --qos=vrt
+#SBATCH --account=<account>
+shopt -q login_shell || exit 1
+test -n "$SLURM_NODELIST" || exit 1
+module load gnu8
+module load openmpi3
+module load dalton/2020.1-cpu
+dalton tddft_tda.dal H2O_cc-pVDZ.mol
+</code>
+==== Job Dalton CPU MPI ====
+=== Dalton 2020.1 ===
+<code bash slurm-dalton-cpu-mpi.sh>
+#!/bin/bash --login
+#SBATCH --job-name=dalton_cpu_mpi
+#SBATCH --output=%x.o%j
+#SBATCH --error=%x.e%j
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=16
+#SBATCH --time=0-00:30:00
+#SBATCH --mem=8G
+#SBATCH --partition=cpu
+#SBATCH --qos=cpu
+#SBATCH --account=<account>
+shopt -q login_shell || exit 1
+test -n "$SLURM_NODELIST" || exit 1
+module load gnu8
+module load openmpi3
+module load dalton/2020.1-cpu-mpi
+dalton tddft_tda.dal H2O_cc-pVDZ.mol
+</code>
+===== LSDalton =====
 ==== LSDalton examples ====
+=== LSDalton 2020.0 ===
 [[https://gitlab.com/dalton/lsdalton/-/tree/release/2020/test/ddynam/ddyn_rapid|ddyn_rapid]]
@@ Linea 16: / Linea 78: @@
 <code bash slurm-lsdalton-cpu.sh>
-#!/bin/bash
+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu
 #SBATCH --output=%x.o%j
@@ Linea 28: / Linea 90: @@
 #SBATCH --account=<account>
-test -n "$SLURM_NODELIST" || exit
+shopt -q login_shell || exit 1
+test -n "$SLURM_NODELIST" || exit 1
 module load gnu8
@@ Linea 43: / Linea 106: @@
 <code bash slurm-lsdalton-cpu-omp.sh>
-#!/bin/bash
+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu_omp
 #SBATCH --output=%x.o%j
@@ Linea 56: / Linea 119: @@
 #SBATCH --account=<account>
-test -n "$SLURM_NODELIST" || exit
+shopt -q login_shell || exit 1
+test -n "$SLURM_NODELIST" || exit 1
 module load gnu8
@@ Linea 72: / Linea 136: @@
 <code bash slurm-lsdalton-cpu-mpi.sh>
-#!/bin/bash
+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu_mpi
 #SBATCH --output=%x.o%j
@@ Linea 84: / Linea 148: @@
 #SBATCH --account=<account>
-test -n "$SLURM_NODELIST" || exit
+shopt -q login_shell || exit 1
+test -n "$SLURM_NODELIST" || exit 1
 module load gnu8
@@ Linea 101: / Linea 166: @@
 <code bash slurm-lsdalton-cpu-mpi-omp.sh>
-#!/bin/bash
+#!/bin/bash --login
 #SBATCH --job-name=lsdalton_cpu_mpi_omp
 #SBATCH --output=%x.o%j
@@ Linea 113: / Linea 178: @@
 #SBATCH --account=<account>
-test -n "$SLURM_NODELIST" || exit
+shopt -q login_shell || exit 1
+test -n "$SLURM_NODELIST" || exit 1
 module load gnu8
@@ Linea 124: / Linea 190: @@
 lsdalton ddyn_rapid.dal H2O.mol
 </code>