From owner-chemistry@ccl.net Tue Jan 16 10:41:00 2018 From: "Noa Marom nmarom+/-andrew.cmu.edu" To: CCL Subject: CCL: IMRC XXVII Symposium D1: Computational Discovery of Advanced Materials Message-Id: <-53141-180116103222-28780-wj6JGe6nK034u5Nkh5S/aw]*[server.ccl.net> X-Original-From: "Noa Marom" Date: Tue, 16 Jan 2018 10:32:21 -0500 Sent to CCL by: "Noa Marom" [nmarom[#]andrew.cmu.edu] Dear Colleagues, Abstract submission is now open for the XXVII International Materials Research Congress (IMRC), which will take place in Cancun, Mexico on August 19-24 2018. We invite you to submit abstracts to Symposium D1: Computational Discovery of Advanced Materials. The abstract submission deadline is March 15, 2018. This symposium focuses upon theoretical and computational progress toward discovery and in silico characterization of advanced material structure and properties. The technological and scientific drivers include high-throughput materials screening (e.g. materials genome) as well as prediction and analysis for experimentally difficult-to-access conditions. Major advances in computation of structural, electronic, magnetic, optical, and superconducting properties of materials will be covered. Underlying advances in theory and algorithms will be integral components of presentations by leading innovators. Physical systems range nano-clusters to solids in extreme thermodynamic states. Example materials categories include two-dimensional systems, transport in molecular-scale junctions, structure and response in highly confined crystals, strongly correlated materials, insulator-metal transitions, molecular magnets and multi-ferroic assemblies, etc. Emphasis is on first-principles methods, well-controlled approximations, and the looming exa-scale computing environment. Cross-connection with relevant innovations in quantum chemistry and machine learning techniques will be made. Efficient code implementation, especially in novel architectures, also will be covered where relevant. Topics of interest include: Recent advances in electronic structure theory Electronic and thermal transport in nanoscale systems Materials for clean energy and the environment Materials for catalysis Strongly correlated materials Matter under extreme conditions For more information, see: https://www.mrs-mexico.org.mx/imrc2018/program-session.php?id=00015 See you in Cancun! The Organizing Committee, Jorge Martn del Campo Ramrez Universidad Nacional Autonoma de Mexico Noa Marom Carnegie Mellon University Samuel B. Trickey University of Florida Alberto Vela CINVESTAV From owner-chemistry@ccl.net Tue Jan 16 18:04:00 2018 From: "Atiya Banerjee atiya.banerjee_+_okstate.edu" To: CCL Subject: CCL: Energy Decomposition Analysis of Poprhyrin Containing systems Message-Id: <-53142-180116172726-16156-S/cEgznujOrjnb/tWyX7Vw a server.ccl.net> X-Original-From: "Atiya Banerjee" Date: Tue, 16 Jan 2018 17:27:24 -0500 Sent to CCL by: "Atiya Banerjee" [atiya.banerjee%a%okstate.edu] Dear CCL Members, I am trying to perform a Localized molecular orbital (LMO) energy decomposition analysis on a system containing porphyrin and some cations. I have set up the monomer inputs according to GAMESS and tried running the calculation. However, the calculations run for a while and then stops abruptly with the following errors: "DDI Process 0: Insufficient distributed memory" I have tried to make sense of this error by changing the MEMDDI and MWORDS inputs with different combinations, with no success. Can anyone please advise me regarding the same Thanks, Atiya Banerjee atiya.banerjee(!)okstate.edu Oklahoma State University From owner-chemistry@ccl.net Tue Jan 16 22:32:00 2018 From: "Visvaldas K. coyote_v2002%a%yahoo.com" To: CCL Subject: CCL: Energy Decomposition Analysis of Poprhyrin Containing systems Message-Id: <-53143-180116222952-32692-n+cqv+vH41n8LClmhgu8Xw.:.server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="----=_Part_2305977_203438507.1516159783863" Date: Wed, 17 Jan 2018 03:29:43 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002##yahoo.com] ------=_Part_2305977_203438507.1516159783863 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You probably better off using=C2=A0 GAMESS mailing list for this question. LMO calculation is very memory consuming, and your molecule isprobably too = big for the available memory. See what EXETYP=3DCHECK=20 in $CONTRL will say about memory requirements for your run.Also, try to run= on 1 processor first: since the problem is memory, not CPU power,it may he= lp to find your system limits, and also with one processor you=20 probably doesn't need MEMDDI, so it's less confusing to "debug". Best regards, Vis From: Atiya Banerjee atiya.banerjee_+_okstate.edu To: "Kairys, Visvaldas " =20 Sent: Wednesday, January 17, 2018 2:07 AM Subject: CCL: Energy Decomposition Analysis of Poprhyrin Containing system= s =20 Sent to CCL by: "Atiya=C2=A0 Banerjee" [atiya.banerjee%a%okstate.edu] Dear CCL Members, I am trying to perform a Localized molecular orbital (LMO) energy decomposi= tion analysis=20 on a system containing porphyrin and some cations. I have set up the monome= r inputs=20 according to GAMESS and tried running the calculation. However, the calcula= tions run for a=20 while and then stops abruptly with the following errors: "DDI Process 0: Insufficient distributed memory" I have tried to make sense of this error by changing the MEMDDI and MWORDS = inputs with=20 different combinations, with no success. Can anyone please advise me regarding the same=20 Thanks, Atiya Banerjee atiya.banerjee|*|okstate.edu Oklahoma State University -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_2305977_203438507.1516159783863 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
You probably b= etter off using  GAMESS mailing list for this question.

LMO calculation is very memory consuming, and you= r molecule is
probabl= y too big for the available memory. See what EXETYP=3DCHECK
in $CONTRL will say= about memory requirements for your run.
Also, try to run on 1 processor first: sinc= e the problem is memory, not CPU power,
it may help to find your system limits, and = also with one processor you
probably doesn't need MEMDDI, so it's less confusin= g to "debug".

Best regards,
Vis


From: Atiya Banerjee atiya.banerjee_+_okstate.edu <owne= r-chemistry-x-ccl.net>
To: "Kairys, Visvaldas " <coyote_v2002-x-yahoo.com>
Sent: Wednesday, January 17, 20= 18 2:07 AM
Subject: CC= L: Energy Decomposition Analysis of Poprhyrin Containing systems

<= br>
Sent to CCL by: "Atiya  Banerjee" [atiya.ban= erjee%a%okstate.edu]
Dear CCL Members,
<= div dir=3D"ltr">
I am trying to perform a Localiz= ed molecular orbital (LMO) energy decomposition analysis
on a system containing porphyrin and some cations. I have set up t= he monomer inputs
according to GAMESS and tried = running the calculation. However, the calculations run for a
while and then stops abruptly with the following errors:

"DDI Process 0: Insufficien= t distributed memory"

= I have tried to make sense of this error by changing the MEMDDI and MWORDS = inputs with
different combinations, with no succ= ess.

Can anyone please= advise me regarding the same


Thanks,
Atiya= Banerjee
atiya.banerjee|*|okstate.edu
<= div dir=3D"ltr">Oklahoma State University



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<= div dir=3D"ltr">Conferences: http://server.ccl.net/chemistry/= announcements/conferences/


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