Prime User Manual - ISP
Prime User Manual - ISP
Prime User Manual - ISP
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Chapter 11: Command Syntax<br />
It is not necessary to use -LOCAL or -SAVE to ensure that a job can be restarted, but there must<br />
be sufficient space in the working directory for the subjob archives.<br />
Examples<br />
The following is an example of an input file produced by Maestro for a Serial loop sampling<br />
(Extended Medium) job:<br />
STRUCT_FILE prime_refine.mae<br />
PRIME_TYPE 1<br />
LOOP_0_RES_0 _:35<br />
LOOP_0_RES_1 _:40<br />
THREADS 4<br />
MAX_JOBS 2<br />
NUM_OUTPUT_STRUCT 4<br />
RES_SPHERE 7.50<br />
USE_CRYSTAL_SYMMETRY false<br />
USE_RANDOM_SEED true<br />
SEED 0<br />
HOST localhost<br />
Setting PRIME_TYPE to 1 selects the extended sampling protocol; setting THREADS to 4 corresponds<br />
to the Medium sampling level. Setting MAX_JOBS to 2 requires that no more than 2<br />
subjobs can run at once (e.g. if using a 2-processor machine.)<br />
Environment Variables<br />
In addition to the standard Schrödinger environment variables, multirefine recognizes the<br />
following environment variables:<br />
PSP_RB_DEBUG<br />
PSP_DEBUG<br />
PSP_RB_LOCAL<br />
PSP_LOCAL<br />
TFM_QUIET<br />
TFM_VERBOSE<br />
If this environment variable is set, debugging will be turned on and the<br />
subdirectory containing intermediate files will be kept. Equivalent to using<br />
the command-line option -DEBUG.<br />
If this is set, all calculations will run in the local launch directory. Equivalent<br />
to using the command-line option -LOCAL.<br />
These environment variables can be set to decrease or increase the jobrelated<br />
output in the log file.<br />
<strong>Prime</strong> 2.1 <strong>User</strong> <strong>Manual</strong> 97
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