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fragmentation-inputs

Fragmentation inputs for ECP and CCS

Description of folder contents

inputs_MSN-ring_re-fragment

Inputs with various attempts of re-fragmenting existing MSN (6-, 11-, 16-, 22-, 27-, 32-fragment scheme). Please see extensive details in README inside the directory.

Contributor (Anastasia)

2021-new-makefp

Inputs used the new MAKEFP and OpenMP EFP-EFP codes. EFP settings are

  • polarization: on (full version)
  • dispersion: on (direc version)
  • CT: on
  • EXREP: on
  • Coulomb: 0 (the overlap-based screening is included when EXREP is on.)

Contributor (Tosaporn, Peng)

2020-issue-32-frag

Inputs used to discuss issues with MSN-32 fragment runs. EFP settings for these inputs:

  • polarization: on
  • dispersion: off

Contributor (Buu)

Co-Contributor (Sarom)

ADSE16-96

Working inputs used by Buu to complete ECP milestone story ADSE16-96. EFP settings for these inputs:

  • polarization: off
  • dispersion: off

Contributor (Buu)

hydration

Contains water solvated MSN inputs. The MSN- 6, 11, 16, 22, 27 and 32 structures from new_msn_inputs are solvated with water molecules. These are currently being looked at for the GAMESS ECP performance analysis for the November 2020 review. See subfolders for EFP settings.

Contributor (Anastasia)

Co-Contributor (Sarom)

luke_fragmentation_scheme

Contains Luke's original MSN structures and fragmentation scheme.

Contributor (Luke)

msn_input_files

Original MSN inputs generated by Bryce for the GAMESS ECP. Note, these inputs have been replaced with a newer set of MSN inputs (see new_msn_inputs). EFP settings for these inputs:

  • polarization: on
  • dispersion: off

Contributor (Bryce)

new_msn_inputs

Modification of Bryce's original MSN inputs files, msn_input_files. These inputs were used for the initial GAMESS ECP review in 2019. Weak-scaling communication results were generated from these inputs to show a 5% communication overhead for MPI-only EFMO/RHF. EFP settings for EFMO inputs:

  • polarization: on
  • dispersion: off

Contributor (Bryce)