Differenze

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

--- calcoloscientifico:cluster:softwareapplicativo:orca [23/09/2019 16:06] – fausto.pagani
+++ calcoloscientifico:cluster:softwareapplicativo:orca [31/01/2023 09:50] (versione attuale) – federico.prost
@@ Linea 7: / Linea 7: @@
   * Data richiesta:
   * Usato da: prof.ssa Anna Painelli
+Several versions of ORCA are available:
+^ ORCA   ^
+| 4.1.1  |
+| 4.2.1  |
+| 5.0.3  |
+Compilation details:
+^ 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  |
+| 5.0.3  | GNU 8.3.0  | OpenMPI 4.1.1  |
+For example ORCA 4.2.1 was compiled with the GNU 7.3.0 tool chain and OpenMPI 3.1.4.
+Environment modules:
+^ 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   |
+| 5.0.3  | gnu8/8.3.0  openmpi4/4.1.1  | 5.0.3   |
 === ORCA serial job ===
@@ Linea 14: / Linea 37: @@
 Script ''slurm-orca-vrt.sh'':
-<code bash>
+<code bash slurm-orca-vrt.sh>
 #!/bin/bash
 #SBATCH --job-name=orca
@@ Linea 24: / Linea 47: @@
 #SBATCH --time=0-01:00:00
 #SBATCH --partition=vrt
-#SBATCH --account=<accountname>
+#SBATCH --qos=vrt
+#SBATCH --account=<account>
 test -n "$SLURM_JOB_NAME" || exit
 module load gnu7/7.3.0
-module load orca/4.1.1
+module load openmpi3/3.1.4
+module load orca/4.2.1
    JOB_NAME="$SLURM_JOB_NAME"
@@ Linea 46: / Linea 71: @@
 Input file ''inputfile.inp'':
-<code>
+<code text inputfile.inp>
 ! B3LYP def2-SVP Opt
 # My first ORCA calculation
@@ Linea 66: / Linea 91: @@
 == 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 77: / Linea 102: @@
 #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 "$SLURM_JOB_NAME" || exit
 module load gnu7/7.3.0
-module load openmpi3/3.1.3
+module load openmpi3/3.1.4
-module load orca/4.1.1
+module load orca/4.2.1
    JOB_NAME="$SLURM_JOB_NAME"
@@ Linea 101: / Linea 127: @@
 Input file ''par-inp.inp'':
-<code>
+<code text par-inp.inp>
 ! B3LYP def2-SVP  Opt PAL4
 # My first ORCA calculation
@@ Linea 111: / Linea 137: @@
 </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]]