Applications/CP2K - Revision history

Pysdlb: /* Further information */

2022-11-16T10:40:19Z

‎Further information

2022-11-16T10:40:09Z

‎Navigation

2022-02-24T11:30:27Z

‎OpenMPI Submission Script

2022-02-24T11:29:29Z

‎Batch Submission

2022-02-24T10:15:46Z

‎Modules Available

2022-02-24T10:14:58Z

‎Application Details

2021-05-24T09:00:50Z

2019-05-24T11:19:24Z

2017-04-05T10:37:35Z

2017-04-05T10:37:02Z

← Older revision		Revision as of 10:40, 16 November 2022
Line 133:		Line 133:

	* [https://www.cp2k.org/ https://www.cp2k.org/]		* [https://www.cp2k.org/ https://www.cp2k.org/]
−

	{{Modulepagenav}}		{{Modulepagenav}}

← Older revision		Revision as of 10:40, 16 November 2022
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−	~~==Navigation==~~	+	{{Modulepagenav}}
−
−	* [[Main_Page\|Home]]
−	~~* [[Applications\|Application support]] *~~
−	* [[General\|General]]
−	* [[Programming\|Programming support]]

@@ Line 18: / Line 18: @@
 === Batch Submission ===
 ==== OpenMPI Submission Script ====
-The following is a sample submission script for an OpenMPI CP2K task running across 3 nodes:
+The following is a sample submission script for an OpenMPI CP2K task running across 3 nodes with the input file cp2ktask.inp (change this to reflect your particular task):
 <pre style="background-color: #C8C8C8; color: black; border: 2px solid #C8C8C8; font-family: monospace, sans-serif;">
 #!/bin/bash
@@ Line 41: / Line 41: @@
 mpirun -np $NP cp2k.psmp  $INPUTFILE > $SLURM_SUBMIT_DIR/$OUTPUTFILE
 </pre>
 ==== Compute Queue ====

← Older revision		Revision as of 11:29, 24 February 2022
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	=== Batch Submission ===		=== Batch Submission ===
		+	==== OpenMPI Submission Script ====
		+	The following is a sample submission script for an OpenMPI CP2K task running across 3 nodes:
		+	<pre style="background-color: #C8C8C8; color: black; border: 2px solid #C8C8C8; font-family: monospace, sans-serif;">
		+	#!/bin/bash
		+	#SBATCH -J cp2k_openmpi
		+	#SBATCH -N 3
		+	#SBATCH --ntasks-per-node 27
		+	#SBATCH -o cp2k-%j.out
		+	#SBATCH -e cp2k-%j.err
		+	#SBATCH -p compute
		+	#SBATCH --exclusive

		+	module purge
		+	module add cp2k/9.1.0/gcc-8.5.0/openmpi-4.1.1
		+
		+	NP=$(( $SLURM_JOB_NUM_NODES * $SLURM_NTASKS_PER_NODE ))
		+	echo $NP "processes"
		+
		+	INPUTFILE=cp2ktask.inp
		+	OUTPUTFILE=cp2ktask.out
		+
		+	export OMP_NUM_THREADS=1
		+	mpirun -np $NP cp2k.psmp $INPUTFILE > $SLURM_SUBMIT_DIR/$OUTPUTFILE
		+	</pre>
	==== Compute Queue ====		==== Compute Queue ====

@@ Line 10: / Line 10: @@
 * module add cp2k/3.0
+* module add cp2k/6.1.0/gcc-7.3.0/intelmpi-2018
 == Usage Examples ==

@@ Line 2: / Line 2: @@
 == Application Details ==
-* Description : ORCA  is a Quantum Chemistry Program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multi-reference methods, and semi-empirical quantum chemistry methods
+* Description : CP2K is a quantum chemistry and solid-state physics software package that can perform atomistic simulations of solid-state, liquid, molecular, periodic, material, crystal, and biological systems.
 * Versions : 3.0
-* Module names : cp2k/3.0
+* Module names : cp2k/3.0 ; cp2k/6.1.0/gcc-7.3.0/intelmpi-2018 ; cp2k/6.1.0/gcc-7.3.0/openmpi-3.0.0 ; cp2k/9.1.0/gcc-8.5.0/openmpi-4.1.1
 * License: Freely available under the GPL license
 == Modules Available ==

@@ Line 30: / Line 30: @@
 #SBATCH -p compute
 #SBATCH --exclusive
 echo $SLURM_JOB_NODELIST

@@ Line 109: / Line 109: @@
 * [https://www.cp2k.org/ https://www.cp2k.org/]
-{|
-|style="width:5%; border-width: 0" | [[File:icon_home.png]]
+==Navigation==
-|style="width:95%; border-width: 0" |
 * [[Main_Page|Home]]
-* [[Applications|Application support]]
+* [[Applications|Application support]] *
 * [[General|General]]
 * [[Programming|Programming support]]

← Older revision		Revision as of 10:37, 5 April 2017
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	* Module names : cp2k/3.0		* Module names : cp2k/3.0
	* License: Freely available under the GPL license		* License: Freely available under the GPL license
−
−