TURBOMOLE Modules > Mpgrad and Rimp2
parallel rimp2 optimization
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golden:
Hi All,
As specified in the tutorial i prepared my input using Define, then ran a dscf calculation to get the MO's.
Then I ran
mp2prep -e -p 2000 -m 700
After that to optimize the structure I ran
nohup jobex -ri -c 1000 -energy 8 -level mp2 > jobexmp2.out &
during the optimization I checked the process, and when dscf step is running it uses 10 procs,
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
9591 golden 20 0 328m 185m 3084 R 991.6 1.5 38:38.26 dscf_smp
But when the mp2 is running it only uses 1 proc
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
9798 golden 20 0 900m 575m 2452 R 104.1 4.8 7:00.48 rimp2
I assumed ri-mp2 program can be parallel, how can I make it to run in 10 procs or multiple procs?
Thanks
Arnim:
Hi,
the rimp2 program does not run in parallel, the ricc2 program does.
BTW: The functionalities of mpgrad, rimp2, and ricc2 are summarized in Chapter 8.1 of the manual.
Cheers,
Arnim
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