Re: [Pw_forum] mpi error using pw.x

Hi, According to error messages, I think it is mpi that is broken, not ifort. Both versions are listed here: ifort (IFORT) 16.0.3 20160415 Copyright (C) 1985-2016 Intel Corporation. All rights reserved. Intel(R) MPI Library for Linux* OS, Version 5.1.3 Build 20160120 (build id: 14053)

Re: [Pw_forum] ESM Charge and Potential Output

Hi Nkosinathi, In recent versions of Quantum Espresso these quantities are printed into a file named prefix.esm1 (see also http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#assume_isolated ). HTH Marton -- Marton Voros Materials Science Division Argonne National Laboratory

Re: [Pw_forum] mpi error using pw.x

On May 16, 2016, at 11:12 PM, Chong Wang wrote: > 1. With intel parallel studio 2016 update3, Errors in my original post > persists. We had little compiler issue with Intel 16 in the past, I would not be surprised is somwthing else is broken. Which exact version of Intel

Re: [Pw_forum] ESM Charge and Potential Output

Your chances to get an answer will increase from zero to a finite value (so by an infinite factor) if you specify which versions you are referring to On Mon, May 16, 2016 at 7:34 PM, Nkosinathi Malaza wrote: > Dear All, > > I have a question, the output file using ESM

[Pw_forum] ESM Charge and Potential Output

Dear All, I have a question, the output file using ESM does not print out the ESM Charge and Potential in the output file. I have used it before and it used to print them out, has anything changed? Thanks ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] mpi error using pw.x

Hi Rolly: Thank you for replying. I was just looking for how to set mpi fortran compiler to mpiifort. ./configure -h shows how to set fortran compiler to ifort and c compiler to icc, but not mpi fortran compiler. Maybe developers can add some hints. Progress: 1. With intel parallel studio

Re: [Pw_forum] mpi error using pw.x

Hi Chong Wang, Perhaps it would be better to run ./configure with, ./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort --with-scalapack=intel so that QE knows which compiler to use, verified with QE v5.3.0. Rolly On 05/16/2016 05:52 PM, Paolo Giannozzi wrote: On Mon, May 16,

[Pw_forum] sending the email address for posting

Hi, This is my email address- neha3bot...@gmail.com Thank you, Regards, Neha ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] mpi error using pw.x

On Mon, May 16, 2016 at 4:11 AM, Chong Wang wrote: I have checked my mpif90 calls gfortran so there's no mix up. > I am not sure it is possible to use gfortran together with intel mpi. If you have intel mpi and mkl, presumably you have the intel compiler as well. > Can