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Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 2:56:22 PM PDT - Mon, Aug 26th 2013 |
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Hi Keith,
You have two options:
1.) run the TCE but with other options for 4-index transfromation, which is currently causing problems. Instead of "2eorb" please use the sequence:
2eorb
2emet 13
if your job is still crashing please use
2eorb
2emet 14
split 2
you may also make "split" value bigger (for example "split 4" which means that atomic 2-electron integrals will be divided into 4 batches, which reduces the memory required to perfrom 4-index transformation). The TCE code will also require more processors (according to my estimates 128 or more should be fine). Please also use ARMCI_DEFAULT_SHMMAX=4096.
2.) you run the "old" spin-free version of CCSD(T) for the closed shell.
Best,
Karol
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