Qbox Users Discussion

Forum rules
You must be a registered user to post in this forum. Registered users may also post new topics if they consider that their subject does not correspond to any topic already present on the forum.

Forum

Topics

Posts

Last post

Qbox-SSAGES
Discussions related to coupling with SSAGES
Topics: 1

1 Topics

1 Posts

Last post Alanine dipeptide
by fgygi View the latest post
Tue Mar 28, 2017 10:37 pm

New Topic

84 topics

Topics

Replies

Views

Last post

Can we do TD-DFT calcutions with Qbox??

Last post by nidhimangal « Mon May 04, 2015 11:20 am

by nidhimangal » Mon May 04, 2015 11:20 am

0 Replies

11393 Views

Last post by nidhimangal
Mon May 04, 2015 11:20 am
How to add a proton in the system

Last post by fgygi « Sun Mar 29, 2015 11:30 pm
Replies: 1
by nidhimangal » Sun Mar 29, 2015 10:49 pm

1 Replies

12819 Views

Last post by fgygi
Sun Mar 29, 2015 11:30 pm
Release 1.60.4 is available

Last post by fgygi « Thu Jan 29, 2015 11:52 pm
Replies: 2
by fgygi » Thu Oct 02, 2014 11:46 pm

2 Replies

46589 Views

Last post by fgygi
Thu Jan 29, 2015 11:52 pm
BDP thermostat on qbox-1.60.0

Last post by tadashiogitsu « Wed Dec 17, 2014 1:31 am
Replies: 4
by tadashiogitsu » Tue Dec 16, 2014 10:13 pm

4 Replies

19188 Views

Last post by tadashiogitsu
Wed Dec 17, 2014 1:31 am
Infficient use of FFTW

Last post by espetrov « Mon Oct 27, 2014 9:27 am
Replies: 2
by espetrov » Mon Oct 06, 2014 8:28 am

2 Replies

18086 Views

Last post by espetrov
Mon Oct 27, 2014 9:27 am
Unclear error associated with cell optimization

Last post by fgygi « Fri Oct 17, 2014 4:51 am
Replies: 3
by mgoldey » Tue Oct 14, 2014 8:10 pm

3 Replies

17285 Views

Last post by fgygi
Fri Oct 17, 2014 4:51 am
release notes Qbox 1.58.0

Last post by fgygi « Fri Mar 21, 2014 9:32 pm
Replies: 1
by naromero » Wed Jan 29, 2014 3:55 pm

1 Replies

13185 Views

Last post by fgygi
Fri Mar 21, 2014 9:32 pm
Release 1.60.0 is available

Last post by fgygi « Thu Mar 20, 2014 11:35 pm

by fgygi » Thu Mar 20, 2014 11:35 pm

0 Replies

11341 Views

Last post by fgygi
Thu Mar 20, 2014 11:35 pm
qbox core dumps in MPI on BG/Q

Last post by naromero « Wed Jan 29, 2014 3:52 pm
Replies: 25
by naromero » Tue Feb 19, 2013 10:17 pm
1

2

3
25 Replies

841830 Views

Last post by naromero
Wed Jan 29, 2014 3:52 pm
XC Hartree-Fock, is it possible?

Last post by vama « Tue Oct 08, 2013 12:50 am

by vama » Tue Oct 08, 2013 12:50 am

0 Replies

12176 Views

Last post by vama
Tue Oct 08, 2013 12:50 am
ctxt_.comm = MPI_COMM_WORLD or can it be divided into groups

Last post by pierrecarrier « Tue Sep 03, 2013 10:02 pm

by pierrecarrier » Tue Sep 03, 2013 10:02 pm

0 Replies

11227 Views

Last post by pierrecarrier
Tue Sep 03, 2013 10:02 pm
UPF to QSO fails

Last post by fgygi « Mon Aug 26, 2013 11:41 pm
Replies: 3
by vama » Fri Aug 16, 2013 10:24 pm

3 Replies

18348 Views

Last post by fgygi
Mon Aug 26, 2013 11:41 pm
references for new algorithms in 1.56.2

Last post by fgygi « Sat Feb 16, 2013 10:04 pm
Replies: 2
by naromero » Thu Jul 26, 2012 7:55 pm

2 Replies

15340 Views

Last post by fgygi
Sat Feb 16, 2013 10:04 pm
Qbox hangs when running more than 8 mpi processes.

Last post by fgygi « Sat Feb 16, 2013 8:38 pm
Replies: 10
by jlow » Thu Jan 31, 2013 7:06 pm
1

2
10 Replies

55195 Views

Last post by fgygi
Sat Feb 16, 2013 8:38 pm
large system test example available?

Last post by pierrecarrier « Thu Jan 24, 2013 7:11 pm

by pierrecarrier » Thu Jan 24, 2013 7:11 pm

0 Replies

10705 Views

Last post by pierrecarrier
Thu Jan 24, 2013 7:11 pm
examples not running?

Last post by pierrecarrier « Mon Jan 21, 2013 8:52 pm
Replies: 14
by d-farrell2 » Fri Apr 10, 2009 5:06 pm
1

2
14 Replies

70735 Views

Last post by pierrecarrier
Mon Jan 21, 2013 8:52 pm
modifying qbox_xyz.sh to read incomplete runs

Last post by fgygi « Thu Jun 14, 2012 11:34 pm
Replies: 2
by gpanchap » Thu Jun 14, 2012 10:35 pm

2 Replies

14613 Views

Last post by fgygi
Thu Jun 14, 2012 11:34 pm
Spikes in temperature FFT

Last post by fgygi « Fri Apr 08, 2011 5:22 am
Replies: 3
by gpanchap » Thu Mar 31, 2011 6:45 pm

3 Replies

21402 Views

Last post by fgygi
Fri Apr 08, 2011 5:22 am
convergence criteria for SCF and structural optimization

Last post by hqzhou « Fri Mar 04, 2011 6:22 am

by hqzhou » Fri Mar 04, 2011 6:22 am

0 Replies

12933 Views

Last post by hqzhou
Fri Mar 04, 2011 6:22 am
Question about ecut test, SCF run length, preconditioning

Last post by fgygi « Fri Mar 04, 2011 6:17 am
Replies: 5
by hqzhou » Tue Mar 01, 2011 4:47 am

5 Replies

23636 Views

Last post by fgygi
Fri Mar 04, 2011 6:17 am
effect of cell_lock on ionic T in v 1.50.4

Last post by fgygi « Mon Jan 17, 2011 1:05 am
Replies: 2
by gpanchap » Wed Jan 12, 2011 3:28 pm

2 Replies

15780 Views

Last post by fgygi
Mon Jan 17, 2011 1:05 am
Eigenvector residuals?

Last post by fgygi « Thu Nov 25, 2010 12:24 am
Replies: 1
by jmoussa » Wed Nov 10, 2010 7:42 pm

1 Replies

15820 Views

Last post by fgygi
Thu Nov 25, 2010 12:24 am
Units of output energy and force

Last post by fgygi « Sun Aug 01, 2010 5:00 am
Replies: 1
by gpanchap » Sat Jul 31, 2010 7:22 pm

1 Replies

14672 Views

Last post by fgygi
Sun Aug 01, 2010 5:00 am
writing wfks, dens. to restart MD

Last post by fgygi « Sat Jun 26, 2010 5:14 pm
Replies: 3
by gpanchap » Wed Jun 23, 2010 11:32 am

3 Replies

17857 Views

Last post by fgygi
Sat Jun 26, 2010 5:14 pm
Stress calculations

Last post by fgygi « Wed May 26, 2010 7:34 pm
Replies: 2
by fgygi » Mon Sep 15, 2008 5:25 pm

2 Replies

20263 Views

Last post by fgygi
Wed May 26, 2010 7:34 pm

New Topic

84 topics

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum