3/22/2021 0 Comments Maestro Schrodinger
It allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of molecules in vacuo or in solution, and to display and examine graphically the results of the modeling calculations.
![]() ![]() IO performance, allocate local scratch space to use, rather than shared space. The amount of space necessary depends on the jobs to be run; 20GB is. Be aware that if a job is launched from an interactive Biowulf session, the remote jobs must finish within. If this is the case, Maestro can be run with the -SGL option. To do so, make sure that the Run Settings host is set to localhost. Right-click on the small downward arrow next to the six-pointed gear near the Run button. In this case, an appropriate host entry should be chosen from those available. Worse, it requires a single core be reserved for monitoring, so the most CPUs you can allocate per node is 54. Configure your dynamics job and then click on the gear icon to open the Job Settings panel. Choose the batch host entry, and select 54 processors -- NOT 56, as this will cause desmond to stall. Click OK not Run. Next click on the icon again, and choose Write. SCHRODINGERutilitiesmultisim -JOBNAME desmondmdjob1 -HOST SLURMJOBNODELIST:54 -maxjob 1 -cpu 54 -m desmondmdjob1.msj -c desmondmdjob1.cfg -description Molecular Dynamics desmondmdjob1.cms -mode umbrella -o desmondmdjob1 -out.cms -ATTACHED -WAIT.
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