Re: [SIESTA-L] Trying to compile Siesta + OpenMPI + Blacs + Scalapack.

Rodrigo Z. Armond a écrit : Yurko Natanzon, Thank you very much for your reply. I search the how-to writed by Sebastien Le Roux and i can compile the siesta to work parallel. One more time... thank you very much. Rod. On Wednesday 03 October 2007 17:05:39 Yurko Natanzon wrote: It is

Re: [SIESTA-L] LAM SCALAPACK

Cherry Y. Yates a écrit : DEAR Developer, Do you have any suggestions for compiling a parallel version of SIESTA using LAM-MPI? I always got the following error messages: rdiag.o(.text+0x2a77): In function `rdiag_': : undefined reference to `blacs_gridinit__'

Re: [SIESTA-L] parallel run

Saswata Bhattacharya a écrit : dear friends, Can anybody tell me how to install SIESTA parallely in a INTEL cluster?please write down the steps I need to do and the Libraries that I need to installif possible please attach the arch.make file regards, Saswata

Re: [SIESTA-L] MPI compilation problem

Yurko Natanzon a écrit : Dear Sebastien, thank you for your help. I was confused with mpif90 output and thought that it didn't work. Now I've recompiled successfully blacs and scalapack with mpif90/mpicc, but now the siesta compilation fails at the beginning: ... make[2]: Entering directory

Re: [SIESTA-L] MPI compilation problem

Yurko Natanzon a écrit : So I compiled everything with ifort and icc instead of mpif90/mpicc. Also I use 9.1 version of ifort/icc. Could this be the problem? I attach my new arch.make together with makefiles of mpich2 and all the libraries. Hi dear Yurko Natanzon, Your arch.make

Re: [SIESTA-L] Error Siesta-2.0

Hi Rodrigo, Following your arch.make I can read: BLAS_LIBS=/usr/local/lib/blas_LINUX.a LAPACK_LIBS=/usr/local/lib/lapack_LINUX.a and GUIDE=/opt/intel/mkl/8.0.1/lib/em64t/libguide.a LAPACK=/opt/intel/mkl/8.0.1/lib/em64t/libmkl_lapack.a BLAS=/opt/intel/mkl/8.0.1/lib/em64t/libmkl_em64t.a You

Re: [SIESTA-L] Another compilation trouble - or is it?

Dear Vasilii, I had this problem few weeks ago running CG calculations on GeS2, I solved it first by checking that all lib and code (lapack, blas, scalapack, blacs, mpich(c-part, f90-part), siesta) have been compiled using exactly the same compilation options. If already done then you may have

Re: [SIESTA-L]

SuiYang a écrit : Dear SIESTA users: I am a complete starter on parallel computing.And I have a basic question about installation and the first run: SIESTA needs to install external libraries before parallel compiling, however, I don't know what's the proper sequence to install those

Re: [SIESTA-L] problem with parallel ompilation using siesta 2.0and mpitch

Hi , I think you should compile mpich, scalapack/blacs and blacs/lapack from scratch to solve this problem, which is an incompatibility of compilation between the three just think to use the same compiler for every one. You can follow the howto send with this email, just change the options

Re: [SIESTA-L] Parallel-instalation

Hi Dr Shin , I send you join to this mail a Mini-HowTo I wrote in order to run Siesta v2.0 using mpich on an intel P4 blade center. I hope it will help you. -- Sébastien Le Roux Doctorant LPMC UMR 5617 CC003 Université de Montpellier II Place

Re: [SIESTA-L] Intel fortran compiler mpi1: Error withuse mpi_siesta

Hi, I think your problem not comes from, the Siesat compilation but from the mathematics libraries compilation. In fact when you want to used SCALAPACK and BLACS, you have to be shure that they are fully compatible with the mpi library you are using. Following this point of view I think that the

[SIESTA-L] Using SIESTA on an IBM Blade Center

Dear SIESTA users, I am actually in trouble with SIESTA, Indeed this is possible I am using SIESTA in Ab-Initio MD simulations, on an IBM blade Center (15 nodes, 2procs/node, 1Go/node) My jobs are running successfuly, but only using 1procs/node this is mainly due to my system (216

Re: [SIESTA-L] siesta compilation with pgf90

Hi, You should read the pfg90-nolibs.make in the siesta-x.y/Src/Sys directory # # Important (at least for V5.0-1 of the pgf90 compiler...) # Compile atom.f without optimization. # atom.o: $(FC) -c $(FFLAGS_DEBUG) atom.f # I hope this will help you Best Sébastien Le Roux