Tips for ABINIT users and developers - OBSOLETE!

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====== The Green cluster ======

===== Specifications ======
  * 816 Intel Xeon cores (102x8) {{ :playground:green.png?200|}}
  * 47x16 GB RAM and 55x32 GB RAM
  * Gigabit ethernet
  * Queues:
    * all.q: 120h
    * fast.q: 24h
    * snode8.q: 120h


===== Configure.ac file =====

Here is an example of configure.ac file for the Green cluster:

<file - green.ac>
enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/home/pcpm/buildbot/openmpi_intel"
with_fft_flavor="fftw3"
with_fft_libs="-L/usr/local/intel/Compiler/11.1/current/mkl/lib/em64t -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread"
with_linalg_flavor="mkl"
with_linalg_libs="-L/usr/local/intel/Compiler/11.1/current/mkl/lib/em64t -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread"
enable_clib="yes"
enable_gw_dpc="yes"
enable_memory_profiling="no"
enable_maintainer_checks="no"
enable_test_timeout="yes"
</file>

===== Submission scripts =====

Green use a SGE submission script system.

Here is an example submission script:
<file>
#!/bin/sh
#
# On old Green node
#$ -l nb=false
#
# ask for pe=parrallel environment, snode or openmpi
# snode= same node, as the shared memory communication is the fastest
#$ -pe openmpi 16
# -pe snode8 8

# keep current working directory
#$ -cwd

# give a name to your job
#$ -N name_of_job

# keep all the defined variables
#$ -V
#$ -l nb=false

# not mandatory: highmem=true (hm=true) for 32GB node
# or hm=false for 16GB node
# no hm argument does not take about the kind of node ram (16/32)
# -l hm=true

# important: specifie the mem_free needed
# h_vmem can also be set but mf is mandatory
# max 31G on hm=true and 15G on hm=false nodes
#$ -l mf=4G

# specify the requested time
# 240:00:00 is 10 days
#$ -l h_rt=40:59:59

# to be informed by email (bes= begin,end,stop)
#$ -M your_e_mail@blabla.com
#$ -m besa

PROGS=/home/naps/sponce/Software/7.3.3-private/build/src/98_main/abinit

echo "Got $NSLOTS slots."
echo "Temp dir is $TMPDIR"
echo "Node file is:"
cat $TMPDIR/machines

MPI=mpirun
MPIOPT="-np $NSLOTS "

INI=`date +%s`
${MPI} ${MPIOPT} ${PROGS} < input.files >& log
FIN=`date +%s`

echo INI $INI
echo FIN $FIN

echo TIME-OF-CALCULATION `expr $FIN - $INI`
</file>