JUSTUS2/Software/Turbomole - Revision history

H Winkhardt: UC2 -> UC3

2025-09-01T13:27:13Z

UC2 -> UC3

← Older revision		Revision as of 15:27, 1 September 2025
Line 223:		Line 223:
	time jobex -dscf -keep 2>&1		time jobex -dscf -keep 2>&1
	</syntaxhighlight>		</syntaxhighlight>
	and submit the modified script to the queueing system on bwForCluster JUSTUS 2 (→[[JUSTUS2/Jobscripts: Running Your Calculations]] and bwUniCluster (→[[~~BwUniCluster2~~.0/Slurm]]) via sbatch.		and submit the modified script to the queueing system on bwForCluster JUSTUS 2 (→[[JUSTUS2/Jobscripts: Running Your Calculations]] and bwUniCluster (→[[BwUniCluster3.0/Slurm]]) via sbatch.
	The Turbomole command ''jobex'' controls the call of all the required Turbomole binaries for the geometry optimization.		The Turbomole command ''jobex'' controls the call of all the required Turbomole binaries for the geometry optimization.
	<br>		<br>
	<br>		<br>

	= Turbomole-Specific Environment Variables =		= Turbomole-Specific Environment Variables =
	To see a list of all Turbomole environments set by the 'module load'-command do the following:		To see a list of all Turbomole environments set by the 'module load'-command do the following:

2025-09-01T13:26:49Z

UC2 -> UC3

← Older revision		Revision as of 15:26, 1 September 2025
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	https://www.bwhpc.de/software.php		https://www.bwhpc.de/software.php

	== bwUniCluster 2.0 ==		== bwUniCluster 3.0 ==

	* Turbomole 7.~~4.1~~		* Turbomole 7.9

	== bwForCluster JUSTUS 2 ==		== bwForCluster JUSTUS 2 ==

2025-03-11T09:26:53Z

← Older revision		Revision as of 11:26, 11 March 2025
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	=== Geometry optimization ===		=== Geometry optimization ===
	To do a geometry optimization of the [[#Single node job template provided by Turbomole Module\|previous job example]] modify bwHPC_turbomole_single-node_tmpdir_example.sh by replacing the following line		To do a geometry optimization of the [[#Single node job template provided by Turbomole Module\|previous job example]] modify bwHPC_turbomole_single-node_tmpdir_example.sh by replacing the following line
	<~~source~~ lang="bash">		<syntaxhighlight lang="bash">
	time dscf > dscf.out 2>&1		time dscf > dscf.out 2>&1
			</syntaxhighlight>
	</source>
	with		with
	<~~source~~ lang="bash">		<syntaxhighlight lang="bash">
	time jobex -dscf -keep 2>&1		time jobex -dscf -keep 2>&1
			</syntaxhighlight>
	</source>
	and submit the modified script to the queueing system on bwForCluster JUSTUS 2 (→[[JUSTUS2/Jobscripts: Running Your Calculations]] and bwUniCluster (→[[BwUniCluster2.0/Slurm]]) via sbatch.		and submit the modified script to the queueing system on bwForCluster JUSTUS 2 (→[[JUSTUS2/Jobscripts: Running Your Calculations]] and bwUniCluster (→[[BwUniCluster2.0/Slurm]]) via sbatch.
	The Turbomole command ''jobex'' controls the call of all the required Turbomole binaries for the geometry optimization.		The Turbomole command ''jobex'' controls the call of all the required Turbomole binaries for the geometry optimization.

2025-03-06T16:22:33Z

← Older revision		Revision as of 18:22, 6 March 2025
Line 223:		Line 223:
	time jobex -dscf -keep 2>&1		time jobex -dscf -keep 2>&1
	</source>		</source>
	and submit the modified script to the queueing system on bwForCluster JUSTUS 2 ~~via~~ [[~~Slurm_JUSTUS_2\|sbatch~~]] and bwUniCluster ~~also via~~ [[~~BwUniCluster_2~~.~~0_Slurm_common_Features\|sbatch~~]], ~~respectively~~.		and submit the modified script to the queueing system on bwForCluster JUSTUS 2 (→[[JUSTUS2/Jobscripts: Running Your Calculations]] and bwUniCluster (→[[BwUniCluster2.0/Slurm]]) via sbatch.
	The Turbomole command ''jobex'' controls the call of all the required Turbomole binaries for the geometry optimization.		The Turbomole command ''jobex'' controls the call of all the required Turbomole binaries for the geometry optimization.
	<br>		<br>

2024-04-23T09:31:01Z

← Older revision		Revision as of 11:31, 23 April 2024
Line 241:		Line 241:

	----		----
	[[Category:Chemistry software]][[Category:bwUniCluster_2.0]][[Category:bwForCluster_JUSTUS_2]]

2022-10-08T00:00:55Z

← Older revision	Revision as of 02:00, 8 October 2022
(No difference)

2021-12-21T13:40:14Z

← Older revision		Revision as of 15:40, 21 December 2021
Line 7:		Line 7:
	\| module load		\| module load
	\| chem/turbomole		\| chem/turbomole
	\|-
	\| Availability
	\| [[bwUniCluster_2.0]] \| [[:Category:BwForCluster_JUSTUS_2\|bwForCluster_Chemistry]]
	\|-		\|-
	\| License		\| License

2021-12-21T13:39:50Z

← Older revision		Revision as of 15:39, 21 December 2021
Line 1:		Line 1:
			{{Softwarepage\|chem/turbomole}}

	{\| width=600px class="wikitable"		{\| width=600px class="wikitable"
	\|-		\|-

2021-12-16T21:32:52Z

Header contains wrong information

@@ Line 1: / Line 1: @@
 {| width=600px class="wikitable"
 |-
@@ Line 7: / Line 5: @@
 | module load
 | chem/turbomole
 |-
 | License
@@ Line 31: / Line 32: @@
 <br>
 <br>
 == Parallel computing ==
@@ Line 210: / Line 232: @@
 <pre>
 module show chem/turbomole 2>&1 | grep -E '(setenv|prepend-path)'
 </pre>

2021-12-16T09:26:07Z

@@ Line 1: / Line 1: @@
 {| width=600px class="wikitable"
 |-
@@ Line 5: / Line 7: @@
 | module load
 | chem/turbomole
 |-
 | License
@@ Line 32: / Line 31: @@
 <br>
 <br>
 == Parallel computing ==
@@ Line 232: / Line 210: @@
 <pre>
 module show chem/turbomole 2>&1 | grep -E '(setenv|prepend-path)'
 </pre>