From owner-chemistry@ccl.net Wed Jun 9 01:38:00 2021 From: "Minkyu Park minkyu.park|a|simulation.re.kr" To: CCL Subject: CCL: WorkshopInternational Workshop on Computer-Aided Materials Discovery Message-Id: <-54368-210609013536-18919-G2JX8K8FaARCqplpaRFCnw.@.server.ccl.net> X-Original-From: "Minkyu Park" Date: Wed, 9 Jun 2021 01:35:31 -0400 Sent to CCL by: "Minkyu Park" [minkyu.park*o*simulation.re.kr] Dear Colleagues, First, thank you for participating in first- and second-week International Workshop on Computer-Aided Materials Discovery organized by Virtual Lab. According to the statistics, total 1,800 researchers registered, and 600 researchers have participated in. This week in Virtual Lab, we Invited pioneer speakers for Artificial Intelligence (A.I.). Hesitate to register this FREE workshop, here (REGISTERED PEOPLE ONLY). https://www.materialssquare.com/workshop SCHEDULE WEEK 2 (Artificial Intelligence) June 10, 09:00 13:00 (PDT, LA) = June 10, 18:00 22:00 (CEST, Paris) = June 10, 01:00 05:00 (KST, Seoul) 1. Matthias Scheffler (Max-Planck) Learning Rules for Materials Properties and Functions and Creating Materials Maps 2. Chris M. Wolverton (N. Western) Using Artificial Intelligence to Discover New Materials 3. Rampi Ramprasad (Georgia Tech) Polymer Informatics 4. Zachary W. Ulissi (Carnegie Mellon) Building Catalyst Models and Datasets that Span Structure, Composition and Chemistry https://www.materialssquare.com/workshop Im looking forward to see you at Virtual workshop! Virtual Lab, Minkyu Park (VP, minkyu.park..@..simulation.re.kr) From owner-chemistry@ccl.net Wed Jun 9 10:09:00 2021 From: "Anatoli Korkin korkin-x-nanoandgiga.com" To: CCL Subject: CCL: MM/MD program for Windows PC Message-Id: <-54369-210609100547-6161-RiKUJk6KFn5RIxh70hSy9Q|,|server.ccl.net> X-Original-From: "Anatoli Korkin" Date: Wed, 9 Jun 2021 10:05:45 -0400 Sent to CCL by: "Anatoli Korkin" [korkin^nanoandgiga.com] I am looking for a free MM/MD program easy to install and operate in Windows PC environment to design some chemistry lessons for high school students, e.g. conformational changes and condensation/evaporation with temperature change. Even better if someone, who is expert in MM/MD, would be interested to join the project and develop some video lessons. See examples on my youtube channel "Atomic Scale Design for Newbies": https://www.youtube.com/channel/UCQZL1UyyBo7HuN-FA286YWA Thank you for your advice and consideration! Sincerely, Anatoli Korkin From owner-chemistry@ccl.net Wed Jun 9 14:57:00 2021 From: "Alan Shusterman alan^^reed.edu" To: CCL Subject: CCL: MM/MD program for Windows PC Message-Id: <-54370-210609133542-14684-ywmcg8G7J1EX3JLdV1sswQ|,|server.ccl.net> X-Original-From: Alan Shusterman Content-Type: multipart/alternative; boundary="000000000000a3185a05c458b331" Date: Wed, 9 Jun 2021 10:35:21 -0700 MIME-Version: 1.0 Sent to CCL by: Alan Shusterman [alan-#-reed.edu] --000000000000a3185a05c458b331 Content-Type: text/plain; charset="UTF-8" Odyssey (Wavefunction, Inc., https://www.wavefun.com/research-odyssey) is NOT free. However, it uses MM/MD to teach chemistry to pre-college and college students, and the large number/variety of lessons that are built into the software are inspiring. Alan On Wed, Jun 9, 2021 at 9:06 AM Anatoli Korkin korkin-x-nanoandgiga.com < owner-chemistry-,-ccl.net> wrote: > > Sent to CCL by: "Anatoli Korkin" [korkin^nanoandgiga.com] > I am looking for a free MM/MD program easy to install and operate in > Windows PC > environment to design some chemistry lessons for high school students, > e.g. > conformational changes and condensation/evaporation with temperature > change. > Even better if someone, who is expert in MM/MD, would be interested to > join the > project and develop some video lessons. See examples on my youtube channel > "Atomic Scale Design for Newbies": > > https://www.youtube.com/channel/UCQZL1UyyBo7HuN-FA286YWA > > Thank you for your advice and consideration! > > Sincerely, > Anatoli Korkin> > > -- Alan Shusterman Chemistry Department Reed College 3203 SE Woodstock Blvd Portland, OR 97202-8199 503-517-7699 http://blogs.reed.edu/alan/ "Patience, persistence, and a sense of humor." Dave Barrett (1956-2017, Reed College '77) --000000000000a3185a05c458b331 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Odyssey (Wavefunction, Inc., https://www.wavefun.com/research-odyssey) = is NOT free.
However, it uses MM/MD to teach chemistry to pre-col= lege and college students, and the large number/variety of lessons that are= built into the software are inspiring.
Alan

<= div class=3D"gmail_quote">
On Wed, Jun= 9, 2021 at 9:06 AM Anatoli Korkin korkin-x-nanoandgiga.com <owner-chemistry-,-ccl.net> wrote:

Sent to CCL by: "Anatoli=C2=A0 Korkin" [korkin^nanoandgiga.com]<= br> I am looking for a free MM/MD program easy to install and operate in Window= s PC
environment to design some chemistry lessons for high school students, e.g.=
conformational changes and condensation/evaporation with temperature change= .
Even better if someone, who is expert in MM/MD, would be interested to join= the
project and develop some video lessons. See examples on my youtube channel =
"Atomic Scale Design for Newbies":

https://www.youtube.com/channel/UCQZL1UyyBo7= HuN-FA286YWA

Thank you for your advice and consideration!

Sincerely,
Anatoli Korkin



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--
Alan Shusterman
Chemistry Department
Reed College
3203 SE Woodst= ock Blvd
Portland, OR 97202-8199
503-517-7699
http://blogs.reed.edu/alan/
&q= uot;Patience, persistence, and a sense of humor." Dave Barrett (1956-2= 017, Reed College '77)
--000000000000a3185a05c458b331-- From owner-chemistry@ccl.net Wed Jun 9 18:44:00 2021 From: "Elaine Meng meng{=}cgl.ucsf.edu" To: CCL Subject: CCL: MM/MD program for Windows PC Message-Id: <-54371-210609155544-22060-NY5FtHO7UA0i3c8h6lZcuA .. server.ccl.net> X-Original-From: Elaine Meng Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Wed, 9 Jun 2021 12:55:36 -0700 Mime-Version: 1.0 (Mac OS X Mail 13.4 \(3608.120.23.2.7\)) Sent to CCL by: Elaine Meng [meng-$-cgl.ucsf.edu] If this is for noncommercial use, you could take a look at the Sophia plugin to UCSF Chimera; both are free downloads for noncommercial purposes: https://www.rbvi.ucsf.edu/chimera/plugins/plugins.html#sophia https://sophia-web.appspot.com/ https://www.rbvi.ucsf.edu/chimera/index.html However, Sophia may be intended more to teach principles of MD using simple systems, than to teach chemistry per se. Also developed mainly for Mac although documentation says most features also work on Windows, and while it may be easy for you to install, not necessarily so for students. Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Jun 9, 2021, at 7:05 AM, Anatoli Korkin korkin-x-nanoandgiga.com wrote: > > > Sent to CCL by: "Anatoli Korkin" [korkin^nanoandgiga.com] > I am looking for a free MM/MD program easy to install and operate in Windows PC > environment to design some chemistry lessons for high school students, e.g. > conformational changes and condensation/evaporation with temperature change. > Even better if someone, who is expert in MM/MD, would be interested to join the > project and develop some video lessons. See examples on my youtube channel > "Atomic Scale Design for Newbies": > > https://www.youtube.com/channel/UCQZL1UyyBo7HuN-FA286YWA > > Thank you for your advice and consideration! > > Sincerely, > Anatoli Korkin From owner-chemistry@ccl.net Wed Jun 9 19:40:01 2021 From: "Joe Leonard jleonard42%x%gmail.com" To: CCL Subject: CCL: QM codes NOT written in Fortran Message-Id: <-54372-210609193818-8211-ktrLbxt9f69WBQUGOB137w+*+server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary="Apple-Mail=_CEBAA275-2CB5-47A5-A373-997DC0403FCD" Date: Wed, 9 Jun 2021 19:38:07 -0400 Mime-Version: 1.0 (Mac OS X Mail 11.5 \(3445.9.7\)) Sent to CCL by: Joe Leonard [jleonard42 ~ gmail.com] --Apple-Mail=_CEBAA275-2CB5-47A5-A373-997DC0403FCD Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Folks, are there QM packages that have managed to =E2=80=9Close=E2=80=9D = all their fortran code or are new enough to have been developed in a = different language or different languages? I have not seen good = comments re: the Mac M1 chipset and I=E2=80=99m curious whether there = are alternatives=E2=80=A6 I=E2=80=99m sure others would be interested as well. Joe Leonard =E2=80=94 "Peter Thiel was right, we just can't build cool sh*t anymore. I really = did want a flying car, and all I have is 140 characters and promises of = AI that never come true." --Apple-Mail=_CEBAA275-2CB5-47A5-A373-997DC0403FCD Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Folks, are there QM packages that have managed to =E2=80=9Close= =E2=80=9D all their fortran code or are new enough to have been = developed in a different language or different languages?  I have = not seen good comments re: the Mac M1 chipset and I=E2=80=99m curious = whether there are alternatives=E2=80=A6

I=E2=80=99m sure others would be = interested as well.

Joe Leonard
=E2=80=94
"Peter Thiel was right, we just can't build cool sh*t = anymore. I really did want a flying car, and all I have is = 140 characters and promises of AI that never come true."
<= /div>
<= /div>
<= /div>

= --Apple-Mail=_CEBAA275-2CB5-47A5-A373-997DC0403FCD-- From owner-chemistry@ccl.net Wed Jun 9 22:10:00 2021 From: "Phil Hasnip phil.hasnip[-]york.ac.uk" To: CCL Subject: CCL: QM codes NOT written in Fortran Message-Id: <-54373-210609220815-20539-xUnbM+EYPSV631YMYW2Auw-x-server.ccl.net> X-Original-From: Phil Hasnip Content-Type: multipart/alternative; boundary="000000000000bfd6c705c45fdc02" Date: Thu, 10 Jun 2021 03:07:57 +0100 MIME-Version: 1.0 Sent to CCL by: Phil Hasnip [phil.hasnip~!~york.ac.uk] --000000000000bfd6c705c45fdc02 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Joe, Yes there are, for example GPAW is written in Python. However, the choice of many QM programs to use Fortran is not simply because they are "old" codes, many newer QM packages have deliberately chosen Fortran over alternatives (e.g. C++). QM simulations are computationally intensive, and Fortran is rather hard to beat performance-wise -- though modern C++ compilers are competitive these days (albeit with compiler development teams an order of magnitude larger than the corresponding Fortran ones). Fortran also has many modern features which are still lacking in most mainstream languages, for example partitioned global-address space (coarrays). I don't see much incentive to move the millions of lines of Fortran into another language, but what is becoming increasingly common is to develop a high-level software layer in something else, usually Python, which allows more rapid prototyping and development, whilst keeping all the numerically-intensive work in Fortran or C++. I'm confused about your Mac M1 chipset reference; how does this relate to your Fortran question? There are good ARM Fortran compilers, if that's what you're worried about. All the best, Phil Hasnip ---------------------------------------------------------------------------= --------- Dr Phil Hasnip Email: phil.hasnip]*[york.ac.uk EPSRC RSE Fellow Web: www-users.york.ac.uk/~pjh503 Dept of Physics University of York Tel: +44 (0)1904 322225 York YO10 5DD On Thu, 10 Jun 2021 at 01:58, Joe Leonard jleonard42%x%gmail.com < owner-chemistry]*[ccl.net> wrote: > Folks, are there QM packages that have managed to =E2=80=9Close=E2=80=9D = all their fortran > code or are new enough to have been developed in a different language or > different languages? I have not seen good comments re: the Mac M1 chipse= t > and I=E2=80=99m curious whether there are alternatives=E2=80=A6 > > I=E2=80=99m sure others would be interested as well. > > Joe Leonard > =E2=80=94 > "Peter Thiel was right, we just can't build cool sh*t anymore. I really > did want a flying car, and all I have is 140 characters and promises of A= I > that never come true." > > --000000000000bfd6c705c45fdc02 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Joe,

Yes there are, for example GP= AW is written in Python. However, the choice of many QM programs to use For= tran is not simply because they=C2=A0are "old" codes, many newer = QM packages have deliberately chosen Fortran over alternatives (e.g. C++). = QM simulations are computationally intensive, and Fortran is rather hard to= beat performance-wise -- though modern C++ compilers are competitive these= days (albeit with compiler development teams an order of magnitude larger = than the corresponding Fortran ones). Fortran also has many modern features= which are still lacking in most mainstream languages, for example partitio= ned global-address space (coarrays).=C2=A0

I don&#= 39;t see much incentive to move the millions of lines of Fortran into anoth= er language, but what is becoming increasingly common is to develop a high-= level software layer in something else, usually Python, which allows more r= apid prototyping and development, whilst keeping all the numerically-intens= ive work in Fortran or C++.

I'm confused about your Mac M1 chips= et reference; how does this relate to your Fortran question? There are good= ARM Fortran compilers, if that's what you're worried about.=C2=A0<= /div>

All the best,

Phil Hasnip=

----------------= --------------------------------------------------------------------
Dr = Phil Hasnip =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0 Email: phil.hasnip]*[york.ac.uk
EPSRC RSE Fellow=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0 Web:=C2=A0 www-users.york.ac.uk/~pjh503
Dept of Physics=
University of York =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 = Tel: =C2=A0=C2=A0=C2=A0 +44 (0)1904 322225
York YO10 5DD
=


On Thu, 10 Jun 2021 at 01:58, Joe Leonard jleonard42%= x%gmail.com <owner-chemistry]*[ccl.net> wrote:
Folks, are there QM packages that have managed to =E2=80=9Close=E2= =80=9D all their fortran code or are new enough to have been developed in a= different language or different languages?=C2=A0 I have not seen good comm= ents re: the Mac M1 chipset and I=E2=80=99m curious whether there are alter= natives=E2=80=A6

I=E2=80=99m sure others would be intere= sted as well.

Joe Leonard
<= div style=3D"text-align:start;text-indent:0px">
<= div style=3D"text-align:start;text-indent:0px">
=E2=80=94
"Peter Thiel was right, we just = can't build=C2=A0cool sh*t anymore. I really did want a=C2=A0flying car= , and all I have is 140=C2=A0characters and promises of AI that never=C2=A0= come true."
<= /div>
<= /div>
<= /div>
<= /div>
<= /div>
<= /div>

--000000000000bfd6c705c45fdc02-- From owner-chemistry@ccl.net Wed Jun 9 23:18:00 2021 From: "Joe Leonard jleonard42{}gmail.com" To: CCL Subject: CCL: QM codes NOT written in Fortran Message-Id: <-54374-210609231656-18266-0sEyjj/EU0Is84zfAmI13w-$-server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary="Apple-Mail=_5E6CE886-30FC-49AC-934C-43F24D2F2A06" Date: Wed, 9 Jun 2021 23:16:48 -0400 Mime-Version: 1.0 (Mac OS X Mail 11.5 \(3445.9.7\)) Sent to CCL by: Joe Leonard [jleonard42+*+gmail.com] --Apple-Mail=_5E6CE886-30FC-49AC-934C-43F24D2F2A06 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 > On Jun 9, 2021, at 10:07 PM, Phil Hasnip phil.hasnip[-]york.ac.uk = wrote: >=20 > I'm confused about your Mac M1 chipset reference; how does this relate = to your Fortran question? There are good ARM Fortran compilers, if = that's what you're worried about.=20 Phil, what compilers are up and working on the MacOS/M1 combination? I = am aware of the NAG compiler, which has issues for commercial = development (licensing) so I have been told. Also, given the = staggeringly greater interest in C/C++ on all sorts of machines, I would = think that portability would suggest alternate languages for new work - = Python is a great control-level language, but as you mentioned you need = math underneath. Joe =E2=80=94 "Peter Thiel was right, we just can't build cool sh*t anymore. I really = did want a flying car, and all I have is 140 characters and promises of = AI that never come true." --Apple-Mail=_5E6CE886-30FC-49AC-934C-43F24D2F2A06 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
On = Jun 9, 2021, at 10:07 PM, Phil Hasnip phil.hasnip[-]york.ac.uk <owner-chemistry(_)ccl.net> wrote:

I'm confused about your Mac M1 = chipset reference; how does this relate to your Fortran question? There = are good ARM Fortran compilers, if that's what you're worried = about. 

Phil, what compilers are up and working on the MacOS/M1 = combination?  I am aware of the NAG compiler, which has issues for = commercial development (licensing) so I have been told.  Also, = given the staggeringly greater interest in C/C++ on all sorts of = machines, I would think that portability would suggest alternate = languages for new work - Python is a great control-level language, but = as you mentioned you need math underneath.

Joe
=E2=80=94
"Peter Thiel was right, we just can't build cool sh*t = anymore. I really did want a flying car, and all I have is = 140 characters and promises of AI that never come true."
<= /div>
<= /div>
<= /div>

= --Apple-Mail=_5E6CE886-30FC-49AC-934C-43F24D2F2A06--