Re: [SIESTA-L] .DM files in different arquitectures

it with siesta v1.3, so there are no guarantees. Use at your own risk, and make sure you test it before production runs. However, it's fairly obvious how it works, so it should be easy to fix if it's broken as it stands. Toby -- Dr. Toby White Dept. of Earth Sciences, Down

Re: [SIESTA-L] parallel version compilation error

s a compiler bug. I have not been able to find any way around it. I strongly suggest you upgrade your compiler to (at least) v8.1, which no longer has this bug. (Version 9.0 may also work, but I haven't tried it yet.) Toby -- Dr. Toby White Dept. of Earth Sciences, Downing Street, Cambrid

Re: [SIESTA-L] (minor) Bug in redata

Carlos Reis <[EMAIL PROTECTED]> writes: > As you can see the Target Pressure is being written with > the value of target temperature (tt). Thanks for the bug report - this has already been fixed in the latest development version. -- Dr. Toby White Dept. of Earth Sciences, Do

Re: [SIESTA-L] Parallel Siesta with PathScale compiler

; in meshmatrix.F file. Modified version of this file is attached as well. -- Dr. Toby White Dept. of Earth Sciences, Downing Street, Cambridge CB2 3EQ. UK Email: <[EMAIL PROTECTED]> Tel: +44 1223 333409 Fax: +44 1223 333450

Re: [SIESTA-L] coding

(1x,i1,a1,a1,f5.2,a1))') > . (cnfigtb(l,nsm,is),sym(l),'(',qPAO(l,nsm),')', > . nsm=1,nsemic(l)+1-(cnfigtb(l,nsemic(l)+1,is)-config(l))) > I guess we could just comment this out or just include the write > write(line,'(7(1x,i1,a1,a1,f

Re: [SIESTA-L] SIESTA-1.3f1p: Problems Encountered!

ive is a Materials Studio file. Is it a condition > the MS Modeling Software must be running before siesta work? It should be in Pseudo/atom/Tutorial/O/O.tm2.inp And no, there's certainly no requirement at all for Materials Studio. -- Dr. Toby White Dept. of Earth Sciences, Downing Street, Cambridge CB2 3EQ. UK Email: <[EMAIL PROTECTED]> Tel: +44 1223 333409 Fax: +44 1223 333450

Re: [SIESTA-L] Dear Prof., could you help me?

. Most problems with parallel siesta turn out to be due to incorrectly installed blacs/scalapack. If you can't get the blacs and scalapack testsuites to run properly and complete without failures, then there's no point in trying siesta. Toby -- Dr. Toby White, Dept. of Earth Sciences, Downing S

Re: [SIESTA-L] and second problem on intel-mkl

so)/file/is before running siesta. Toby -- Dr. Toby White, Dept. of Earth Sciences, Downing Street, Cambridge CB2 3EQ. UK Email: <[EMAIL PROTECTED]> Tel: +44 1223 333409 Fax: +44 1223 333450

Re: [SIESTA-L]

e a M2 compiler is not ususally installed. The workaround is to clear make's default suffix list, and replace it only with those suffixes necessary for siesta's compilation; thus the following two lines at the top of the Makefile: .SUFFIXES: .SUFFIXES: .f .F .o .a .f90 .F90 Toby -- Dr. Tob

Re: [SIESTA-L]

or 127 Insert the following two lines at the top of the Makefile: .SUFFIXES: .SUFFIXES: .f .F .o .a .f90 .F90 Toby -- Dr. Toby White, Dept. of Earth Sciences, Downing Street, Cambridge CB2 3EQ. UK Email: <[EMAIL PROTECTED]> Tel: +44 1223 333409 Fax: +44 1223 333450

Re: [SIESTA-L] how to compile the plrho?

blade: [Thu, Jun 10, 2004 at 09:26:46PM +0800]: Dear Siesta users, I've tried to compile the Utility "Plrho" using ifc phrho.f -lX11 -lpgplot -o phrho but error occured: [snip] Try adding -lg2c to the compiler line: ifc plrho.f -lpgplot -lX11 -lg2c Toby -- Dr. Toby

Re: [SIESTA-L] ifc and ATLAS

So, if you use any LAPACK routine that is not provided by ATLAS, it is essential that you create this hybrid LAPACK/ATLAS library in order to get the best performance." Toby -- Dr. Toby White, Dept. of Earth Sciences, Downing Street, Cambridge CB2 3EQ. UK Email: <[EMAIL PROTECTED]> Tel: +44 1223 333409 Fax: +44 1223 333450