From owner-chemistry@ccl.net Wed Oct 11 03:42:00 2023 From: "POONAM SANDIP PARKAR poonamparkar72++gmail.com" To: CCL Subject: CCL: Query regarding optimization using ORCA software Message-Id: <-55021-231011034004-16135-U5H72fiM1rY00ikgmqaVWg!=!server.ccl.net> X-Original-From: "POONAM SANDIP PARKAR" Date: Wed, 11 Oct 2023 03:40:02 -0400 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 From owner-chemistry@ccl.net Wed Oct 11 05:59:00 2023 From: "Yang Guo guoyang0123*gmail.com" To: CCL Subject: CCL: Query regarding optimization using ORCA software Message-Id: <-55022-231011055716-25514-B33sNrGTfufTiJ0DO+K2SQ*server.ccl.net> X-Original-From: Yang Guo Content-Type: multipart/alternative; boundary="0000000000005ff75006076dd83b" Date: Wed, 11 Oct 2023 17:56:52 +0800 MIME-Version: 1.0 Sent to CCL by: Yang Guo [guoyang0123~~gmail.com] --0000000000005ff75006076dd83b Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Poonam, In your input, you are using 30 cores and setting maxcore as 20GB. Thus, please make sure your cluster has 30*20GB=3D600GB 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 =E4=BA=8E2023=E5=B9=B410=E6=9C=8811=E6=97=A5=E5=91=A8=E4=B8=89 16:59=E5=86= =99=E9=81=93=EF=BC=9A > > 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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0000000000005ff75006076dd83b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Poonam,

In your input, you are usi= ng 30 cores and setting maxcore as 20GB.
Thus, please make sure your clu= ster has 30*20GB=3D600GB memory.
The error message "Error TPAL_WinC= ontD::Dump - Failed to store data"
should have relevance=C2= =A0with limited memory or hard disk space.

Moreove= r, there are two tiny issues about your input:
1. For wB97X-D3, i= t should be possible to perform analytical=C2=A0Hessian calculations instea= d of "numfreq"
2. For geometry optimization, it is bett= er to used "pure functionals" with smaller basis set like BP86/6-= 31G** for the initial optimization. Then, perform opt at "wB97X-D3/6-3= 11++g(d,p)" level to save computational costs.

Best,
Yang

POONAM SANDIP PARKAR poonamparkar72++gmail.com <owner-chemistry[a]ccl.net> =E4=BA=8E2023=E5=B9=B410=E6=9C=8811= =E6=97=A5=E5=91=A8=E4=B8=89 16:59=E5=86=99=E9=81=93=EF=BC=9A

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.cp= p, 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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