l l# Run files for Marenostrum clusters A collection of bash files to launch jobs in different MareNostrum clusters

Available runners:

Marenostrum V

Software	Available	File
PELE-1.8.0	✅	run_pele_v1.8.0.sh
PELEPlatform-1.6.3	✅	run_peleplatform_v1.6.3.sh
AdaptivePELE-1.6.2	✅	run_adaptive_v1.6.2.sh
Alphafold23-monomer	✅	run_AF23_monomer.sh
AMBER-charmGui	✅	run_amber_charmGui.sh
HelixFold3	✅	run_helixFold3.sh

Nord4

Software	Available	File
PELE-1.8.0	✅	run_pele_v1.8.sh
PELEPlatform-1.6.3	✅	run_peleplatform_v1.6.3.sh
AdaptivePELE	✅	run_adaptive.sh
Schrodinger PrepWizard	✅	run_prepwizard.sh

CTE-AMD

Software	Available	File
Schrodinger Qsite	✅	run_qsite.sh

Marenostrum IV

Software	Available	File
PELE-1.6	✅	run_pele_v1.6.sh
PELE-1.7	✅	run_pele_v1.7.sh
PELE-1.8_pre	✅	run_pele_v1.8.sh
AdaptivePELE-1.6.2	✅	run_adaptive_v1.6.2.sh
PELEPlatform-1.5.1	✅	run_peleplatform_v1.5.1.sh
PELEPlatform-1.6.0	✅	run_peleplatform_v1.6.0.sh
PELEPlatform-1.6.1	✅	run_peleplatform_v1.6.1.sh
PELEPlatform-1.6.2	✅	run_peleplatform_v1.6.2.sh
PELEPlatform-1.6.3	✅	run_peleplatform_v1.6.3.sh
FragPELE-3.0.0	✅	run_frag_v3.0.0.sh
FragPELE-3.1.1	✅	run_frag_v3.0.0.sh
peleffy-1.1.0	✅	run_peleffy_v1.1.0.sh
peleffy-1.3.4	✅	run_peleffy_v1.3.4.sh
peleffy-1.4.1	✅	run_peleffy_v1.4.1.sh
peleffy-1.4.3	✅	run_peleffy_v1.4.3.sh

Nord3v2

Software	Available	File
PELE-1.6	❌
PELE-1.7.1	✅	run_pele_v1.7.1.sh
PELE-1.8_pre	✅	run_pele_v1.8.sh
AdaptivePELE-1.6	❌
AdaptivePELE-1.7.1	✅	run_adaptive_v1.7.1.sh
PELEPlatform-1.5.1	❌
PELEPlatform-1.6.0	❌
PELEPlatform-1.6.1	❌
PELEPlatform-1.6.2	❌
PELEPlatform-1.6.3	✅	run_peleplatform_v1.6.3.sh
FragPELE-3.1.1	✅	run_frag_v3.1.1.sh
peleffy-1.1.0	❌
peleffy-1.3.4	❌
peleffy-1.4.1	✅	run_peleffy_v1.4.1.sh
peleffy-1.4.3	✅	run_peleffy_v1.4.3.sh