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- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 16 or 32
Inputs
Download from https://iu.box.com/wrf
- Config_Namelist_File: namelist.input
- WRF_Boundary_File: wrfbdy_d01
- WRF_Initial_Conditions: wrfinput_d01
Outputs
AMBER
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- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 416 or 32
Input Files
Download from https://iu.box.com/amber
- Heat_Restart_File: 02_Heat.rst
- Parameter_Topology_File: prmtop
- Production_Control_File: 0303_Prod.in
- prmtop
Output Files
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- AMBER_Execution_Summary: 03_Prod.info
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- AMBER_Trajectory_file: 03_Prod.mdcrd
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- AMBER_Execution_log: 03_Prod.out
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- AMBER_Restart_file: 03_Prod.rst
- Amber.oJobID (nothing interesting)
GROMACS
Parameters
- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 416
Input Files
Download from https://iu.box.com/GROMMACS
- GROMOS_Coordinate_File: pdb1y6l-EM-vacuum.gro
- Portable_Input_Binary_File: pdb1y6l-EM-vacuum.tpr
Output Files
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- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 416
Input Files
Download from https://iu.box.com/LAMMPS
pdb1y6l-EM-vacuum.tprFriction_Simulation_Input: in.friction
Output Files
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- LAMMPS_Simulation_Log: log.lammps
- LAMMPS.oJobID
ESPRESSO
Parameters
- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 416
Input Files
Download from https://iu.box.com/espresso
- AlAI_Pseudopotential_File: Al.sample.in
- AlAI_Primitive_Cell: Al.pz-vbc.UPF
...
- ESPRESSO_Execution_Log: Al.sample.out
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- ESPRESSO_WFC_Binary_file: Al_exc3.save/ (directory)
- Al_exc3.wfc1
- Al_exc3.wfc2
- Al_exc3.wfc3
- Al_exc3.wfc4 ESPRESSO.oJobID (nothing)
NWCHEM
Parameters
- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 416
Input Files
Download from https://iu.box.com/nwchem
- Water_Molecule_Input: water.nw
Output Files
- NWChem_Execution_Log: nwchem_water.out
h2o_freq.b
h2o_freq.drv.hess
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- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 416
Input Files
Download from https://iu.box.com/trinity
- RNA_Seq_Left_Input: reads.left.fq
- RNA_Seq_Right_Input: reads.right.fq
Output Files
- Trinity_Execution_Log: Trinity - Everything under the specified Output directory
- Trinity_FASTA_File: Trinity.fasta (most interesting maybe)
- Trinity.oJobID
Example Output Directory Contents
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- Walltime: 00:30:00 (30 minutes)
- Number of nodes: 1
- Number of processors/cores: 416
Input Files
AD4_parameters.dat: Download from https://githubiu.box.com/SciGaP/XSEDE-Job-Scripts/blob/master/BigRed2/Autodock/autodock
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Output Files
ind.dlg Autodock.oJobID (nothing interesting)