From owner-chemistry@ccl.net Mon Feb 20 15:20:01 2017 From: "John McKelvey jmmckel],[gmail.com" To: CCL Subject: CCL: ORCA and OPENMPI Message-Id: <-52646-170220140548-12403-cMh5Dnl/mxA5sWclSAnSxQ]-[server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a113cd9cc43a9d80548faf39d Date: Mon, 20 Feb 2017 13:05:43 -0600 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel!^!gmail.com] --001a113cd9cc43a9d80548faf39d Content-Type: text/plain; charset=UTF-8 I can run serial ORCA-302 under W-7, but running parallel crashes attempting to start up GTOINT. If someone has ORCA-302 running under W-7 I would be grateful for any advice you care to offer. Are you using OPENMPI 162-2? Best regards, John -- John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5203 jmmckel _ gmail.com --001a113cd9cc43a9d80548faf39d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I can run serial ORCA-302 under W-7, but running parallel = crashes attempting to start up GTOINT.=C2=A0 If someone has ORCA-302 runnin= g under W-7 I would be grateful for any advice you care to offer.=C2=A0 Are= you using OPENMPI 162-2?

Best regards,

John

--
John McKelvey
545 Legacy Pointe Dr
O'Fallon,= MO 63376
636-294-5203
jmmckel _ gmail.com
--001a113cd9cc43a9d80548faf39d-- From owner-chemistry@ccl.net Mon Feb 20 16:40:01 2017 From: "Brian Skinn bskinn(~)alum.mit.edu" To: CCL Subject: CCL: ORCA and OPENMPI Message-Id: <-52647-170220162343-5957-RlvUkMWu1uJ5eWf6gN/gyg[a]server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=94eb2c191e5663f3c40548fce09d Date: Mon, 20 Feb 2017 16:23:16 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn+*+alum.mit.edu] --94eb2c191e5663f3c40548fce09d Content-Type: text/plain; charset=UTF-8 John, Be sure you have the ORCA and OpenMPI bin directories in your %PATH%. Yes, I use OpenMPI v1.6.2 for ORCA v3.0.x. Below is the launch script I use for running ORCA v3.0.2 (and v3.0.3, FWIW) on Win7: ^^^echo off set OMPI_MCA_btl=self,sm if not %1=="" ( c:\orca\bin\orca %1.txt > %1.out ) In particular, when you make the call to ORCA for a parallel run, be sure to include the full path to orca.exe, as I've done above. Best regards, Brian On Mon, Feb 20, 2017 at 2:05 PM, John McKelvey jmmckel],[gmail.com < owner-chemistry^^^ccl.net> wrote: > I can run serial ORCA-302 under W-7, but running parallel crashes > attempting to start up GTOINT. If someone has ORCA-302 running under W-7 I > would be grateful for any advice you care to offer. Are you using OPENMPI > 162-2? > > Best regards, > > John > > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5203 <(636)%20294-5203> > jmmckel|gmail.com > --94eb2c191e5663f3c40548fce09d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
John,

Be sure you have the ORCA and Ope= nMPI bin directories in your %PATH%.=C2=A0 Yes, I use OpenMPI v1= .6.2 for ORCA v3.0.x. =C2=A0

Below is the launch s= cript I use for running ORCA v3.0.2 (and v3.0.3, FWIW) on Win7:
<= br>
^^^echo off

set OMPI_MCA_btl=3Dself,sm

if not %1=3D=3D"" (
=C2=A0 c:\orca\bin\orca %1.txt > %1.out
=C2=A0 )

In particular, when you make the call to ORCA for a = parallel run, be sure to include the full path to orca.exe, as I've done above.


Best regards,
Brian

On Mon, Feb 20, 2017 at 2:05 PM, J= ohn McKelvey jmmckel],[gmail.com <o= wner-chemistry^^^ccl.net> wrote:
I can run serial ORCA-302 under W-7, but running paral= lel crashes attempting to start up GTOINT.=C2=A0 If someone has ORCA-302 ru= nning under W-7 I would be grateful for any advice you care to offer.=C2=A0= Are you using OPENMPI 162-2?

Best regards,
John

--
John McKelvey
545 Legacy Pointe Dr

--94eb2c191e5663f3c40548fce09d-- From owner-chemistry@ccl.net Mon Feb 20 21:14:01 2017 From: "Rina Dao rina.dao#%#gmail.com" To: CCL Subject: CCL: Scale of radical stability Message-Id: <-52648-170220104718-16104-CZNnVtlkZD1Nqvt/rGGAqQ{:}server.ccl.net> X-Original-From: Rina Dao Content-Type: multipart/alternative; boundary=f403043618365ed4660548f82db2 Date: Mon, 20 Feb 2017 23:47:13 +0800 MIME-Version: 1.0 Sent to CCL by: Rina Dao [rina.dao ~~ gmail.com] --f403043618365ed4660548f82db2 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable fellows, is there a generally acknowledged standard to evaluate the intrinsic stability of a radical, or stability of a radical relative to another ? Using the equation CH3=C2=B7+R-H=E2=86=92R=C2=B7+CH4 is one metho= d, but it is just calculating the difference between the R-H and CH3-H bond dissociation energies, and the effect of substituent to the precursor and radical can not be separated using this method. I mean, is there a method that I could use in my scientific paper that has a solid foundation and separates the effect of radical stabilization and molecule stabilization (ground state effect). Thanks~ --f403043618365ed4660548f82db2 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

fellows, is ther= e a generally acknowledged standard to evaluate the intrinsic stability of a radical, or stability of a radical relative to ano= ther ? Using the equation CH3=C2=B7+R-H=E2=86=92R=C2=B7+CH4 is one= method, but it is just calculating the difference between the R-H and CH3-H bond dissociation energies, and the ef= fect of substituent to the precursor and radical can not be separated using this method. I mean, is there a method that I could use in my scientific paper t= hat has a solid foundation and separates the effect of radical stabilization an= d molecule stabilization (ground state effect). Thanks~

--f403043618365ed4660548f82db2-- From owner-chemistry@ccl.net Mon Feb 20 21:48:01 2017 From: "Rina Dao rina.dao^^^gmail.com" To: CCL Subject: CCL: aldehyde O-H bond energy smaller than (sp2)C-H bond, why ? Message-Id: <-52649-170220104636-15946-YdLAKeclsz81pc6UEe4i3A]*[server.ccl.net> X-Original-From: Rina Dao Content-Type: multipart/alternative; boundary=001a114e5288c58af20548f82ae0 Date: Mon, 20 Feb 2017 23:46:29 +0800 MIME-Version: 1.0 Sent to CCL by: Rina Dao [rina.dao**gmail.com] --001a114e5288c58af20548f82ae0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable guys, why is aldehyde O-H bond dissociation energy so much smaller (87kcal/mol) than that of an (sp2)C-H bond (around 110 kcal/mol) ? It seems easy but, don=E2=80=99t have an answer right now. Along comes the question = of How do we evaluate the stability of sigma radicals? Thanks~ --001a114e5288c58af20548f82ae0 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

guys, why is ald= ehyde O-H bond dissociation energy so much smaller (87kcal/mol) than that of an (sp2)C-H bond (around 110 kcal/mol) ? It seems easy but, don=E2=80=99t have an answer right now. Along comes the question = of How do we evaluate the stability of sigma radicals? Thanks~

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