From owner-chemistry@ccl.net Fri Feb 26 09:05:01 2010 From: "Fedor Goumans fedor.goumans_-_gmail.com" To: CCL Subject: CCL: How to get gradients on point charges with NWChem? Message-Id: <-41332-100226072139-27707-blNRsIHn8SsQsCkCYRU5bw a server.ccl.net> X-Original-From: "Fedor Goumans" Date: Fri, 26 Feb 2010 07:21:35 -0500 Sent to CCL by: "Fedor Goumans" [fedor.goumans%x%gmail.com] Dear CCL-ers, Does anybody know hot to get NWChem 5.1.1 to print the gradients on the point charges? I added the bqbq keyword to the geometry directive and use some print statements for the gradients (see sample input below), but I only get the gradients on the QM-atoms and not on the point charges (see part of output below). Thank you in advance for your help, Fedor Goumans sample input: ------ title "MgO2" geometry print nocenter noautoz bqbq symmetry c1 Mg 0 0 0 O 0 0 2.1 O 0 0 -2.1 end bq -2.0 2.1 0 0 -2.0 -2.1 0 0 -2.0 0 -2.1 0 -2.0 0 2.1 0 2.0 0 4.2 0 2.0 0 -4.2 0 2.0 0 0 4.2 2.0 0 0 -4.2 2.0 4.2 0 0 0 2.0 -4.2 0 0 0 end basis Mg library lanl2dz_ecp O library aug-cc-pvdz end ecp Mg library lanl2dz_ecp end charge -2 dft convergence diis 10 iterations 100 xc bb1k tolerances accAOfunc 25 accCoul 15 convergence energy 1.0d-7 density 1.0d-6 grid fine noio mult 1 end gradients print forces print geometry end task dft gradient ------ Part of the output (i.e. the Gradients): NWChem DFT Gradient Module -------------------------- MgO2 charge = -2.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Mg 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 3.968425 0.000000 0.000000 -0.301989 3 O 0.000000 0.000000 -3.968425 0.000000 0.000000 0.301989 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.06 | 0.34 | ---------------------------------------- | WALL | 0.07 | 0.35 | ---------------------------------------- Task times cpu: 5.6s wall: 5.9s From owner-chemistry@ccl.net Fri Feb 26 19:13:00 2010 From: "Jamin Krinsky jamink|*|berkeley.edu" To: CCL Subject: CCL:G: How i do to configure mi computer to use more MW or more proc? Message-Id: <-41333-100226190750-23610-995VNH2IwKtpkFCtZ9G9Zw|a|server.ccl.net> X-Original-From: Jamin Krinsky Content-Type: multipart/alternative; boundary=0016363b83dc14882f048089b1d9 Date: Fri, 26 Feb 2010 15:59:36 -0800 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink[#]berkeley.edu] --0016363b83dc14882f048089b1d9 Content-Type: text/plain; charset=ISO-8859-1 Dear Carlos, It looks like your computer has two quad-core processors, so you should be able to set %nproc=8 without using network parallelization (Linda). I don't know how much memory you have installed, but you can normally specify slightly less than your capacity, in MB or GB, assuming you have a 64-bit version of G03 (the 32-bit versions can only use 2GB). For instance, if you have 16GB of memory, you should be able to specify %mem=14GB. If you are getting an error that is really cpu/memory related only when you go above 4 cores, then there might be something wrong with one of your processors (as far as I know there shouldn't be any extra setup enable your second processor). I may be wrong about this. It always helps if you include the actual error message in your post. Regards, Jamin On Wed, Feb 24, 2010 at 1:55 PM, Carlos Alberto Ortega Zu iga caoz96]~[ yahoo.es wrote: > > Sent to CCL by: "Carlos Alberto Ortega Zu iga" [caoz96\a/yahoo.es] > Greetings > I am chemist of university of cartagena (Colombia), i like this web, i see > various help in use of programs of computational chemistry. > I have Linux Red Hat 5.3, Gaussian 03 and i have a computer DELL precision > T7400, it have 2 processors Intel(R) Xeon(R) X5472 3.00GHz. > When use Gaussian i put in the input: > > %mem=300MW > %nproc=4 > > I can't put more MW or more proc, > > Appear messages of error. > > How i do to put o configure mi computer to use more MW or more proc? > > Pardon for mi english. > > Thanks for help me.> > > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink.|a|.berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu --0016363b83dc14882f048089b1d9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Carlos,
It looks like your computer has two quad-core processors, s= o you should be able to set %nproc=3D8 without using network parallelizatio= n (Linda). I don't know how much memory you have installed, but you can= normally specify slightly less than your capacity, in MB or GB, assuming y= ou have a 64-bit version of G03 (the 32-bit versions can only use 2GB). For= instance, if you have 16GB of memory, you should be able to specify %mem= =3D14GB. If you are getting an error that is really cpu/memory related only= when you go above 4 cores, then there might be something wrong with one of= your processors (as far as I know there shouldn't be any extra setup e= nable your second processor). I may be wrong about this. It always helps if= you include the actual error message in your post.
Regards,
Jamin

On Wed, Feb 24, 2010 at= 1:55 PM, Carlos Alberto Ortega Zu iga caoz96]~[yahoo.es <owner-chemistry.|a|.ccl.net> wrote:

Sent to CCL by: "Carlos Alberto Ortega Zu =A0iga" [caoz96\a/yahoo.es]
Greetings
I am chemist of university of cartagena (Colombia), i like this web, i see = various help in use of programs of computational chemistry.
I have Linux Red Hat 5.3, Gaussian 03 and i have a computer DELL precision = T7400, it have 2 processors Intel(R) Xeon(R) X5472 3.00GHz.
When use Gaussian i put in the input:

%mem=3D300MW
%nproc=3D4

I can't put more MW or more proc,

Appear messages of error.

How i do to put o configure mi computer to use more MW or more proc?

Pardon for mi english.

Thanks for help me.



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--
Jamin L Krinsky, Ph.D.<= br>Molecular Graphics and Computation Facility
175 Tan Hall, University = of California, Berkeley, CA 94720
jamink.|a|.berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu

--0016363b83dc14882f048089b1d9--