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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-04-16 10:40:12
- ayush123
- Member
- Registered: 2016-04-16
- Posts: 4
Different results when run on different clusters
Hello ,
I tried running RASSCF on slurm and PBS. The slurm resulted in converged RASSCF wavefunction but the PBS didnot. I used the same starting orbitals and also all the other parameters were exactly same for both of them. I have compared the .ScfOrb from both the cluster and they look same and also the orbital energy levels are exactly same but the RASSCF is not. I cannot figure out what is the problem here.
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#2 2016-04-18 10:14:09
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 129
Re: Different results when run on different clusters
I seriously doubt that a queue system can influence RASSCF convergence. But compilers and libraries they definitely can.
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#3 2016-04-18 10:18:59
- ayush123
- Member
- Registered: 2016-04-16
- Posts: 4
Re: Different results when run on different clusters
So I may need to recompile it ?
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