[Pw_forum] Parallelization of version of QE (v. 6. 0) on cluster

[Ullah, Habib]

Dear All,

We recently installed QE (v.6.0) on our cluster, but it is in serial not parallel. Our previous version (QE 5.1.1) was successfully installed in parallel, but don’t know why this one is not parallelizing. I will be very thankful if someone can guide me, to parallel it properly.

These are the commands I used to compile Quantum Espresso 6.0 for Carson:

download tarball from http://www.quantum-espresso.org/download/

# wget http://qe-forge.org/gf/download/frsrelease/224/1044/qe-6.0.tar.gz
# tar -xvzf qe-6.0.tar.gz
# cd qe-6.0
# module add shared gcc blas/gcc intel/mkl fftw3/gcc openmpi/gcc
# ./configure --prefix=/cm/shared/apps/espresso/6.0
# make -j 48 all

Not sure if we need to specify compiler options, but it looks like parallel/OpenMPI is enabled by default

http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf

In the same document, these are the example compiler options:

./configure MPIF90=mpif90 FFLAGS="-O2 -assume byterecl" CC=gcc CFLAGS=-O3 LDFLAGS=-static

mpif90 is in the path:

which mpif90
/???/???/???/openmpi/gcc/64/1.6.4/bin/mpif90

(??? are shown in email instead of actual path shown in shell)

Kind Regards
Habib Ullah
Ph.D Student in Renewable Energy,
Environment and Sustainability Institute,
College of Engineering, Mathematics and Physical Science,
University of Exeter,
Penryn Campus, Penryn, TR10 9FE, UK
phone; +44(0)1326259320
Phone +44 (0) 7540652183
Email; hu203 at exeter.ac.uk
web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203


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