Re: [Wien] Intel compilers and MPI versions

2017-11-23 Thread Luis Ogando
version. >Thank you again, > Luis > > 2017-11-22 15:07 GMT-02:00 delamora : > >> Estimado Luis, >> You need a recent compiler for the WIEN2k 17.1 >> As researcher you can get a free licence >> >> NaCl U2 >> >> Pablo >> -- &g

Re: [Wien] Intel compilers and MPI versions

2017-11-22 Thread Gavin Abo
coles, 22 de noviembre de 2017 05:02:54 a. m. *Para:* A Mailing list for WIEN2k users *Asunto:* [Wien] Intel compilers and MPI versions Dear Wien2k community,    Greetings !    Is there a recommended version of the Intel compilers and MPI to use with Wien2k ?

Re: [Wien] Intel compilers and MPI versions

2017-11-22 Thread Luis Ogando
Cl U2 > > Pablo > -- > *De:* Wien en nombre de Luis > Ogando > *Enviado:* miércoles, 22 de noviembre de 2017 05:02:54 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* [Wien] Intel compilers and MPI versions > > Dear Wien2k community, > >

Re: [Wien] Intel compilers and MPI versions

2017-11-22 Thread delamora
: [Wien] Intel compilers and MPI versions Dear Wien2k community, Greetings ! Is there a recommended version of the Intel compilers and MPI to use with Wien2k ? Thank you ! Best wishes, Luis ___ Wien mailing list Wien

[Wien] Intel compilers and MPI versions

2017-11-22 Thread Luis Ogando
Dear Wien2k community, Greetings ! Is there a recommended version of the Intel compilers and MPI to use with Wien2k ? Thank you ! Best wishes, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.

Re: [Wien] Intel compilers and MPI

2016-10-31 Thread Luis Ogando
Dear Prof Marks, Thank you very much for your help. All the best, Luis 2016-10-31 16:27 GMT-02:00 Laurence Marks : > The intel ifort + mkl for k-point parallel. > Scalapack for mpi (check if it is in the package you are looking at) > Intel mpi is good, but openmpi and mvapic

Re: [Wien] Intel compilers and MPI

2016-10-31 Thread Laurence Marks
The intel ifort + mkl for k-point parallel. Scalapack for mpi (check if it is in the package you are looking at) Intel mpi is good, but openmpi and mvapich as also good. I currently prefer the intelmpi. The intel C compiler is not critical (gcc should be fine). If it comes with, use it. I would not

[Wien] Intel compilers and MPI

2016-10-31 Thread Luis Ogando
Dear Wien2k community, A quick question: to compile and run Wien2k, do I need only the Intel Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do I have to buy the licence for the complete "cluster edition" ( https://software.intel.com/en-us/intel-parallel-studio-xe ) ?