From owner-chemistry@ccl.net Mon May 23 10:27:01 2016 From: "David Shobe avidshobe(0)yahoo.com" To: CCL Subject: CCL: Facio Message-Id: <-52217-160523102550-29454-RtUHdgPHJRAIkBfWgbV7TA*o*server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="----=_Part_872664_812101098.1464013544586" Date: Mon, 23 May 2016 14:25:44 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: David Shobe [avidshobe(a)yahoo.com] ------=_Part_872664_812101098.1464013544586 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Is anyone here familiar with the Facio builder/viewer for computational che= mistry? =C2=A0I have a couple of questions about it, and the Facio website = is incomplete. Regards,--David Shobe ------=_Part_872664_812101098.1464013544586 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit
Is anyone here familiar with the Facio builder/viewer for computational chemistry?  I have a couple of questions about it, and the Facio website is incomplete.

Regards,
--David Shobe
------=_Part_872664_812101098.1464013544586-- From owner-chemistry@ccl.net Mon May 23 13:14:01 2016 From: "Jim Kress jimkress35 ~ gmail.com" To: CCL Subject: CCL: Facio Message-Id: <-52218-160523124316-29537-Mzko45kY7zYPeskfe0v3vw---server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_00F0_01D1B4F0.A808BA30" Date: Mon, 23 May 2016 12:43:06 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35.:.gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_00F0_01D1B4F0.A808BA30 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable This might help. They really should not have opened a new website and = then have everything =E2=80=9Cunder construction=E2=80=9D. =20 https://web.archive.org/web/20160324155100/http://www1.bbiq.jp/zzzfelis/F= acio.html = =20 =20 Jim =20 > From: owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net] On Behalf Of = David Shobe avidshobe(0)yahoo.com Sent: Monday, May 23, 2016 10:26 AM To: Kress, Jim Subject: CCL: Facio =20 Is anyone here familiar with the Facio builder/viewer for computational = chemistry? I have a couple of questions about it, and the Facio website = is incomplete. =20 Regards, --David Shobe ------=_NextPart_000_00F0_01D1B4F0.A808BA30 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

This might help.=C2=A0 They really should not have opened a new website = and then have everything =E2=80=9Cunder = construction=E2=80=9D.

 

https://web.archive.org/web/20160324155100/http://www1.= bbiq.jp/zzzfelis/Facio.html

 

Jim

 

From:<= /b> = owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com|,|ccl.net] On Behalf = Of David Shobe avidshobe(0)yahoo.com
Sent: Monday, May 23, = 2016 10:26 AM
To: Kress, Jim = <jimkress35|,|gmail.com>
Subject: CCL: = Facio

 

Is anyone here familiar with the Facio builder/viewer for computational = chemistry?  I have a couple of questions about it, and the Facio = website is incomplete.

 

Regards,

--David Shobe

------=_NextPart_000_00F0_01D1B4F0.A808BA30-- From owner-chemistry@ccl.net Mon May 23 15:08:01 2016 From: "Daniel Morales Salazar danielmoralessalazar91(!)gmail.com" To: CCL Subject: CCL:G: About checkpoint problems after using GaussView 5.0 Message-Id: <-52219-160523150548-24550-JSfeA78kOgd9k7u4iZ8KCA|a|server.ccl.net> X-Original-From: "Daniel Morales Salazar" Date: Mon, 23 May 2016 15:05:47 -0400 Sent to CCL by: "Daniel Morales Salazar" [danielmoralessalazar91:gmail.com] Hello, Typically I send my jobs using Gaussian 09 by creating text scripts in the batch mode using UNIX's vi editor. Lately, SLURM gives my jobs extremely low priorities. I then decided to try the interactive mode, which allows me to use computational time for shorter times. I do not know how to use scripts in the interactive mode so I decided to use Gaussview 5.0.8 to send my jobs. Whenever I want to restart those jobs (given that the interactive session closes), the checkpoint files are corrupted in like 99% of the cases. I get the following message: "$ module load gaussian/g09.d01 $ module load gaussian/gv-5.0.8 $ formchk file.chk file.fchk Read checkpoint file file.chk Write formatted file file.fchk Missing data for FChkPn. Error termination via Lnk1e at Mon May 23 20:32:58 2016. Segmentation fault (core dumped)" In the few cases that formchk works, when I try to visualize the checkpoint file in Gaussview, a message like this one appears: "CConnectionGFCHK::Parse_GFCH() Missing or bad data: Alpha Orbital Energies Line Number 574" The checkpoint files get corrupted even when re-sending the jobs using the interactive mode. I have tried reading into the issue but I can't find any input online. Does this have to do with the fact that the check point file is only usable in the specific cores I was assigned when starting the job? can anybody help me solving this issue please? Thanks. Sincerely, Daniel