[Wien] wien2k, gotoblas and multi threads

> I'm confused by the part of the web site benchmarks, here: > >http://www.wien2k.at/reg_user/benchmark/ > > under the section titled "Serial benchmark with parallel jobs". > What exactly is that section showing? What factor provides the > speedup? I thought this should be "clear" after our

[Wien] wien2k, gotoblas and multi threads

These numbers make "sense". k-point parallelization: In "real" cases, one has to solve an eigenvalue problem for "many" k-points ("Many" means typically 10-1000). In these cases, k-point parallelism is very efficient. The benchmark case has only ONE k-point in its *.klist file, thus there's n

[Wien] c(G)_k,m in FFT-mesh

Dear Prof.Blaha; Thank you for your valuable guidlines. I was going to use the c(G) coefficients in case.output1 but according to your explanation, I understood I cannot use the G-Stars set for this purpose (using symmetry). In order to extract the complete list of c(G) coefficients, you said e

[Wien] "could not determine loc rot matrix"

This is just an information. It finds the highest symmetry element (S4) along x. Then it takes the "first" 2, which is, however, also along x and thus the program detects that these directions are not orthogonal. Thus the program looks for another "2", finds it along y, and proceeds. > Warning

[Wien] c(G)_k,m in FFT-mesh

You can use c(G) from output1 (limited accuracy!!) or case.vector. In the general case, you will not have any symmetry, so forget "stars" (assume you have only the identity symm.op.) In any case your M_mn interstitial(k1,k2)== sigma_ij{c*_m,k1(Gi) * theta(Gi-Gj) * c_n,k2(Gj)} is something l

[Wien] "could not determine loc rot matrix"

Dear wien2k community, I encounter a warning in the output of symmetry, see below. At first sight this has no harmful consequence, this case runs (mostly) fine. Do I have to worry about this? Thanks, Stefaan Original case.struct (one out of 10 inequivalent positions): (-

[Wien] Wien2k parallel compilation

Dear wien2k users: I compiled Wien2k in parallel a few days ago on a intel core2quad processor with fedora 8 and 8 GB in RAM. My software is: Kernel version 2.6.25 gcc version 4.1.2 Intel Fortran compiler 10.1.015 Intel MKL 10.0.1.014 mvapich 1.0.1 WIEN2k_08.2 I ran the TiC example in serial mo

[Wien] wien2k, gotoblas and multi threads

And I'm sure if my colleagues from physics/chemistry tried to explain the "k-points" to me I'd still be baffled. :) I'm trying to encourage them - the physics/chemistry researchers for whom I am being asked to do this computer systems work - to subscribe to the wien2k mailing list themselves sinc

[Wien] wien2k, gotoblas and multi threads

Peter, I'm confused by the part of the web site benchmarks, here: http://www.wien2k.at/reg_user/benchmark/ under the section titled "Serial benchmark with parallel jobs". What exactly is that section showing? What factor provides the speedup? -- Todd Pfaff Research & High-Performance Compu

[Wien] wien2k, gotoblas and multi threads

I get much better timings for the serial benchmark using an ifort+mkl version of wien2k on the same machine. I'm not seeing any speedup with k-point parallelization yet though. - machine: dual Xeon quad-core E5430 @ 2.66GHz with 8GB 667MHz RAM 1) timings for wien2k-08.2-20080407 built with - ifo

[Wien] wien2k, gotoblas and multi threads

Yang, According to answers I've gotten from Dr. Peter Blaha on the wien2k users mailing list, see below for what I believe we are supposed to be doing in order to run a wien2k process in parallel on a single machine using multiple cpu cores. I suggest that if you have further questions about any