Differenze

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

--- calcoloscientifico:cluster:softwareapplicativo:orca [02/12/2019 17:06] – fabio.spataro
+++ calcoloscientifico:cluster:softwareapplicativo:orca [11/01/2026 23:14] (versione attuale) – fabio.spataro
@@ Linea 3: / Linea 3: @@
   * Home page: [[https://orcaforum.kofo.mpg.de]]
   * Licenza: End User License Agreement (EULA) for the ORCA software
-  * {{ :calcoloscientifico:cluster:softwareapplicativo:orca4.0.x-eula.pdf |}}
   * Richiesto da: prof.ssa Anna Painelli
-  * Data richiesta:
+  * Data richiesta: 31/10/2018
-  * Usato da: prof.ssa Anna Painelli
+  * Usato da: G_MMM (prof.ssa Anna Painelli)
 Several versions of ORCA are available:
-^ ORCA  ^
+^ ORCA   ^
-| 4.1.1 |
+| 4.2.1  |
-| 4.2.1 |
+| 5.0.3  |
+| 6.0.1  |
+| 6.1.1  |
 Compilation details:
-^ ORCA  ^ Compiler  ^ MPI            ^
+^ ORCA   ^ Compiler   ^ MPI            ^
-| 4.1.1 | GNU 7.3.0 | OpenMPI 3.1.3  |
+| 4.2.1  | GNU 7.3.0  | OpenMPI 3.1.4  |
-| 4.2.1 | GNU 7.3.0 | OpenMPI 3.1.4  |
+| 5.0.3  | GNU 8.3.0  | OpenMPI 4.1.1  |
+| 6.0.1  | GNU 8.3.0  | OpenMPI 4.1.6  |
+| 6.1.1  | GNU 8.3.0  | OpenMPI 4.1.8  |
 For example ORCA 4.2.1 was compiled with the GNU 7.3.0 tool chain and OpenMPI 3.1.4.
@@ Linea 24: / Linea 27: @@
 Environment modules:
-^ ORCA  ^ Prerequisites             ^ Module ^
+^ ORCA   ^ Prerequisites               ^ Module  ^
-| 4.1.1 | gnu7/7.3.0 openmpi3/3.1.3 | 4.1.1  |
+| 4.2.1  | gnu7/7.3.0 openmpi3/3.1.4   | 4.2.1   |
-| 4.2.1 | gnu7/7.3.0 openmpi3/3.1.4 | 4.2.1  |
+| 5.0.3  | gnu8/8.3.0  openmpi4/4.1.1  | 5.0.3   |
+| 6.0.1  | gnu8/8.3.0  openmpi4/4.1.6  | 6.0.1   |
+| 6.1.1  | gnu8/8.3.0  openmpi4/4.1.8  | 6.1.1   |
 === ORCA serial job ===
@@ Linea 34: / Linea 39: @@
 Script ''slurm-orca-vrt.sh'':
-<code bash>
+<code bash slurm-orca-vrt.sh>
 #!/bin/bash
 #SBATCH --job-name=orca
@@ Linea 44: / Linea 49: @@
 #SBATCH --time=0-01:00:00
 #SBATCH --partition=vrt
-#SBATCH --account=<accountname>
+#SBATCH --qos=vrt
+#SBATCH --account=<account>
 test -n "$SLURM_JOB_NAME" || exit
@@ Linea 67: / Linea 73: @@
 Input file ''inputfile.inp'':
-<code>
+<code text inputfile.inp>
 ! B3LYP def2-SVP Opt
 # My first ORCA calculation
@@ Linea 87: / Linea 93: @@
 == Execution of a ORCA parallel program ==
-Script ''slurm-orca-bdw.sh'':
+Script ''slurm-orca-cpu.sh'':
-<code bash>
+<code bash slurm-orca-cpu.sh>
 #!/bin/bash
 #SBATCH --job-name=orca
@@ Linea 98: / Linea 104: @@
 #SBATCH --mem=16G
 #SBATCH --time=0-01:00:00
-#SBATCH --partition=bdw
+#SBATCH --partition=cpu
-#SBATCH --account=<accountname>
+#SBATCH --qos=cpu
+#SBATCH --account=<account>
 test -n "$SLURM_JOB_NAME" || exit
@@ Linea 122: / Linea 129: @@
 Input file ''par-inp.inp'':
-<code>
+<code text par-inp.inp>
 ! B3LYP def2-SVP  Opt PAL4
 # My first ORCA calculation
@@ Linea 132: / Linea 139: @@
 </code>
-Submitting ''slurm-orca-bdw.sh'':
+Submitting ''slurm-orca-cpu.sh'':
 <code>
-sbatch slurm-orca-bdw.sh
+sbatch slurm-orca-cpu.sh
 </code>
-https://sites.google.com/site/orcainputlibrary/setting-up-orca
+[[https://sites.google.com/site/orcainputlibrary/setting-up-orca|Setting up ORCA]]