Dear Edoapra,
thank you for your precious advice. Unfrotunately, I still have some problems to run in parallel which I think are due to the compilation step. I attach my current makefile:
1 #!/bin/bash
3 module load intel
4 export USE_SUBGROUPS=y
5 export USE_MPI=y
6 export USE_MPIF=y
7 export USE_MPIF4=y
9 export MSG_COMMS=MPI
10 export USE_PYTHON64=yes
11 export MPI_LOC=/usr/local/software/jureca/Stage3/software/Toolchain/iccifort/2015.3.187-GCC-bare-4.9.3/impi/5.1.0.079/intel64/
12 export USE_SCALAPACK=y
13 export SCALAPACK "location of Scalapack and BLACS library"
14 export USE_INTERNALBLAS=y
21 export ARMCI_NETWORK=OPENIB
22 export PYTHONHOME=/usr/bin
23 export PYTHONVERSION=2.6
24 export NWCHEM_TOP=`pwd`
25 export NWCHEM_TARGET=LINUX64
27 export NWCHEM_MODULES="all"
28 export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/LINUX64/nwchem
29 export PYTHONPATH=./:$NWCHEM_TOP/contrib/python/
30 export LARGE_FILES=TRUE
31 export ENABLE_COMPONENT=yes
32 export TCGGRSH=/usr/bin/ssh
33 export FOPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
34 export COPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"
35 cd $NWCHEM_TOP/src
40 make realclean
41
42 make FC=gfortran _GCC4=Y CC=gcc nwchem_config
44 make DIAG=PAR FC=gfortran CC=gcc $1
When trying to run a job, a single task is exectude. For the other tasks I get the following error:
Last System Error Message from Task 696:: No such file or directory
I am using a machine in which software is organized through a hierarchy of modules. So I loaded Intel module (which contains icc/ifort + Intel MPI) at the beginning of the script.
Any ideas about the origin of this problem?
Thank you
Alessandro
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