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; [email protected] web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203
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