CCL: Query regarding optimization using ORCA software

[Yang Guo <guoyang0123*gmail.com>]

Dear Poonam,
 In your input, you are using 30 cores and setting maxcore as 20GB.
 Thus, please make sure your cluster has 30*20GB=600GB memory.
 The error message "Error TPAL_WinContD::Dump - Failed to store data"
 should have relevance with limited memory or hard disk space.
 Moreover, there are two tiny issues about your input:
 1. For wB97X-D3, it should be possible to perform analytical Hessian
 calculations instead of "numfreq"
 2. For geometry optimization, it is better to used "pure functionals"
 with
 smaller basis set like BP86/6-31G** for the initial optimization. Then,
 perform opt at "wB97X-D3/6-311++g(d,p)" level to save computational
 costs.
 Best,
 Yang
 POONAM SANDIP PARKAR poonamparkar72++gmail.com <owner-chemistry[a]ccl.net>
 于2023年10月11日周三
 16:59写道：
 >
 > Sent to CCL by: "POONAM SANDIP PARKAR"
 [poonamparkar72(a)gmail.com]
 > I am trying to do optimization of my system containing 21 atoms but I am
 > getting following error:
 > "Organizing shell pair data ... [file
 orca_tools/Tool-Parallel/pal3.cpp,
 > line
 > 822, Process 0]: Error TPAL_WinContD::Dump - Failed to store data"
 >
 > Please help me to resolve this error
 >
 > Input is as follows:
 >
 > # avogadro generated ORCA input file
 > # Basic Mode
 > #
 > ! wB97X-D3 Opt 6-311++g(d,p) NumFreq
 >
 > %MaxCore 20000
 >
 > %geom
 > maxIter 2000
 > end
 >
 > %scf
 > maxIter 6000
 > end
 >
 > %pal
 > nprocs 30
 > end
 >
 >
 >
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 >
 >