mirror of https://github.com/BOINC/boinc.git
116 lines
2.9 KiB
Plaintext
116 lines
2.9 KiB
Plaintext
<rboinc application="acemdbeta"
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description="Standard ACEMD run with optional DCD and PLUMED"/>
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<file_info>
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<number>0</number>
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</file_info>
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<file_info>
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<number>1</number>
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</file_info>
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<file_info>
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<number>2</number>
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</file_info>
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<file_info>
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<number>3</number>
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</file_info>
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<file_info>
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<number>4</number>
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</file_info>
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<file_info>
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<number>5</number>
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</file_info>
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<file_info>
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<number>6</number>
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</file_info>
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<file_info>
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<number>7</number>
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</file_info>
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<file_info>
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<number>8</number>
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</file_info>
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<file_info>
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<number>9</number>
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</file_info>
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<file_info>
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<number>10</number>
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</file_info>
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<workunit>
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<file_ref>
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<file_number>0</file_number>
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<open_name>LICENSE</open_name>
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<rboinc immutable="true"/>
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</file_ref>
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<file_ref>
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<file_number>1</file_number>
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<open_name>COPYRIGHT</open_name>
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<rboinc immutable="true"/>
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</file_ref>
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<file_ref>
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<file_number>2</file_number>
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<open_name>input.coor</open_name>
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<copy_file/>
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<rboinc parameter_name="coor_file"
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parameter_description="Binary coordinates"
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/>
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</file_ref>
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<file_ref>
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<file_number>3</file_number>
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<open_name>input.vel</open_name>
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<copy_file/>
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<rboinc parameter_name="vel_file"
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parameter_description="Binary velocities"
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/>
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</file_ref>
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<file_ref>
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<file_number>4</file_number>
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<open_name>input.idx</open_name>
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<copy_file/>
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<rboinc parameter_name="idx_file" optional="true" />
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</file_ref>
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<file_ref>
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<file_number>5</file_number>
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<open_name>structure.pdb</open_name>
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<rboinc parameter_name="pdb_file"
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parameter_description="PDB structure"/>
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</file_ref>
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<file_ref>
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<file_number>6</file_number>
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<open_name>structure.psf</open_name>
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<rboinc parameter_name="psf_file"
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parameter_description="PSF topology"/>
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</file_ref>
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<file_ref>
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<file_number>7</file_number>
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<open_name>parameters</open_name>
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<rboinc parameter_name="par_file"
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parameter_description="CHARMM parameters"/>
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</file_ref>
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<file_ref>
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<file_number>8</file_number>
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<open_name>input</open_name>
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<rboinc parameter_name="conf_file"
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parameter_description="ACEMD input file"
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encode="true" />
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</file_ref>
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<file_ref>
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<file_number>9</file_number>
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<open_name>META_INP</open_name>
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<copy_file/>
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<rboinc parameter_name="metainp_file"
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parameter_description="PLUMED metadynamics configuration"
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optional="true" />
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</file_ref>
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<file_ref>
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<file_number>10</file_number>
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<open_name>HILLS</open_name>
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<copy_file/>
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<rboinc parameter_name="hills_file"
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parameter_description="PLUMED metadynamics restart"
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optional="true" />
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</file_ref>
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<rsc_fpops_est>250e12</rsc_fpops_est>
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<rsc_fpops_bound>12.5e15</rsc_fpops_bound>
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<rsc_disk_bound>200000000</rsc_disk_bound>
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<rsc_memory_bound>100000000</rsc_memory_bound>
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<delay_bound>432000</delay_bound>
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</workunit>
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