Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

On Wed, Aug 31, 2016 at 10:33 PM, Ilya Ryabinkin wrote: > So, the bottom line: ZGEMM and MATMUL should give the same, right? > If properly used, yes, they should give the same results. > S is not distributed: CALL calbec( npw, evcold, evc, S ) computes > > S(ibnd,jbnd)

Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

So, the bottom line: ZGEMM and MATMUL should give the same, right? -- I. On Wed, Aug 31, 2016 at 4:13 PM, Paolo Giannozzi wrote: > S is not distributed: CALL calbec( npw, evcold, evc, S ) computes > S(ibnd,jbnd) = \sum_{i=1}^npw evcold^*(i,ibnd) evc(i,jbnd) > > Paolo >

Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

S is not distributed: CALL calbec( npw, evcold, evc, S ) computes S(ibnd,jbnd) = \sum_{i=1}^npw evcold^*(i,ibnd) evc(i,jbnd) Paolo On Wed, Aug 31, 2016 at 9:54 PM, Ilya Ryabinkin wrote: > > If the matrix S is not distributed (and if you have a copy of it on each > >

Re: [Pw_forum] pwscf could not find wavefunction

Dear Paolo, 1) v.5.4.0 2) serial 3) not applicable 4) yes, wf_collect = .True. appreciate it. Cheers On Wed, Aug 31, 2016 at 3:48 PM, Paolo Giannozzi wrote: > Dear Jia > > 1) which version of the code are you using? > 2) parallel or serial execution? > 3) if parallel,

Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

> If the matrix S is not distributed (and if you have a copy of it on each > processor), MATMUL (evc, S) will be distributed exactly in the same way as > evc How do I know if it is distributed? I got it through CALL calbec( npw, evcold, evc, S ) -- I. > > Paol > > On Wed, Aug 31, 2016 at 9:16

Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

If the matrix S is not distributed (and if you have a copy of it on each processor), MATMUL (evc, S) will be distributed exactly in the same way as evc Paol On Wed, Aug 31, 2016 at 9:16 PM, Ilya Ryabinkin wrote: > Colleagues: > I'm wondering what should I use to get the

Re: [Pw_forum] pwscf could not find wavefunction

Dear Jia 1) which version of the code are you using? 2) parallel or serial execution? 3) if parallel, are you writing to/reading from a parallel file system? 4) have you used the "wf_collect" option? Paolo On Wed, Aug 31, 2016 at 8:41 PM, Jia Chen wrote: > Dear All, >

[Pw_forum] ZGEMM or MATMUL for MPI environment

Colleagues: I'm wondering what should I use to get the matrix product evc*S, where evc = evc(npw, nbnd) is a collection of MOs and S = S(nbnd, nbnd) if my code is executed on several MPI nodes? I see that for for nproc >1 npw is actually npw/nproc, which brings a question what is

[Pw_forum] pwscf could not find wavefunction

Dear All, I am having troubles with restarting calculations with existing wavefunctions. I have restart_mode = 'from_scratch', outdir = './' wfcdir = './' and startingwfc = 'file'. Wave functions file are in './prefix.save/K00.../' And I keep getting error "wavefunctions unit (iunwfc) is not

Re: [Pw_forum] Band Despression

I had a similar problem and follow the below steps it will work. 1. As mentioned above k-point weight. 2. After SCF , you have to do the keyword 'band' calculations. Looks like you are plotting band structure after nscf, without running 'band' calculations. 3. Then do the bands.x calculations to

Re: [Pw_forum] Band Despression

Dear Santosh, I think the problem is in your nscf calculation. I think that you used the wrong number of weights in k_points or the wrong setting of k_points{setting}. Sincerely, Dae Kwang Jun On Wednesday, 31 August 2016, Santosh Chiniwar wrote: > > > Dear Pw_forum,

[Pw_forum] Total energy of solvated molecules

Dear QE users, I just worked example 1 in espresso-5.3.0/Environ/examples/ and obtained the following result for a water molecule in water solvent: !total energy = -34.06234148 Ry Harris-Foulkes estimate = -33.95165940 Ry estimated scf accuracy<

[Pw_forum] Band Despression

Dear Pw_forum, I am trying to simulate silicon from tutorial. But I couldn't line plot get on Bands.ps. But instead I got point spread. [image: Inline images 1] Bands.incode is following prefix = 'Si_exc2' outdir='./' filband = 'siliconbands.dat' / and plotbands.in

Re: [Pw_forum] Pw_forum Digest, Vol 109, Issue 25

Download the CUDA On Thu, Aug 25, 2016 at 11:00 AM, wrote: > Send Pw_forum mailing list submissions to > pw_forum@pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email,

Re: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

On Aug 30, 2016, at 10:22 PM, Ye Luo wrote: > Maybe a check can be added to prevent users using old compilers in this case. This can be done. Put on the list. -- Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org