SB2
10-02-2004, 04:02 PM
9/29/04 - Update of the past week:
Our newly ordered servers still haven't arrived. After checking with Dell, the only answer we seem to be getting is that the machines are still in production test :-( We will keep on bugging Dell to provide us with a delivery estimate.
The new mfold checkpoints have shown some inconsistencies: we have not been able to isolate the cause yet and therefore we will continue using the old checkpointing procedure with the 50M file (while in parallel keep looking for the problem with the new method)
We have added two procedures at the end of mfold that make it possible to redirect the output of mfold directly to the charmm application if energy values from the output of mfold indicate that the rough structure is worthwhile to be refined. Before this computation was done on a dedicated cluster. This will automate the procedure of generating WUs for charmm. We need to fix some minor problems with the new code, but we should be able to finish and be ready for testing by next week.
Charmm is ready for testing.
We are planning the transition to the successor of Michela. Chris is back working as an intern at TSRI and he will take over some of the work. We are still looking for a postdoc. Any motivated postdoc still looking for a position should come forward!!!
We are looking to implement an RSS feed, but due to time constraints this might actually take some time.
So basically if Dell will get thier finger out of it the project will be able to move forward. :lol:
Our newly ordered servers still haven't arrived. After checking with Dell, the only answer we seem to be getting is that the machines are still in production test :-( We will keep on bugging Dell to provide us with a delivery estimate.
The new mfold checkpoints have shown some inconsistencies: we have not been able to isolate the cause yet and therefore we will continue using the old checkpointing procedure with the 50M file (while in parallel keep looking for the problem with the new method)
We have added two procedures at the end of mfold that make it possible to redirect the output of mfold directly to the charmm application if energy values from the output of mfold indicate that the rough structure is worthwhile to be refined. Before this computation was done on a dedicated cluster. This will automate the procedure of generating WUs for charmm. We need to fix some minor problems with the new code, but we should be able to finish and be ready for testing by next week.
Charmm is ready for testing.
We are planning the transition to the successor of Michela. Chris is back working as an intern at TSRI and he will take over some of the work. We are still looking for a postdoc. Any motivated postdoc still looking for a position should come forward!!!
We are looking to implement an RSS feed, but due to time constraints this might actually take some time.
So basically if Dell will get thier finger out of it the project will be able to move forward. :lol: