28 July 2015

617. SLURM on debian jessie (and compiling Jürgen Rinas' sinfo)

Two issues:
* Sun GridEngine (now Oracle GridEngine) is missing from Debian Jessie. I need a queue manager for my cluster. For now the wheezy package runs fine in debian jessie, but I'd be happier with a supported solution. SLURM is a good alternative here, and I've used it at the TACC.

* SLURM conflicts with Jürgen Rinas' sinfo package, which I use to keep an eye on my cluster. Until this has been resolved, I'll compile and use my own version of sinfo -- basically, I'll rename sinfo and sinfod to sinfo_jr and sinfod_jr. I can't live without sinfo.



Compiling sinfo
mkdir ~/tmp/sinfo -p
cd ~/tmp/sinfo
sudo apt-get install build-essential
sudo apt-get autoremove sinfo 
apt-get source sinfo
cd sinfo-0.0.47/
vim debian/rules 

Change
16 dh_auto_configure -- --enable-SIMPLE_USER_CACHE --enable-CPUNO_ADJUST 21 rm $(CURDIR)/debian/sinfo/usr/bin/sshallsinfo 22 rm $(CURDIR)/debian/sinfo/usr/share/man/man1/sshallsinfo.1 25 rm $(CURDIR)/debian/sinfo/usr/lib/*/sinfo/*.la 37 chmod 755 $(CURDIR)/debian/sinfo/usr/share/sinfo/sinfo.pl.cgi
to
16 dh_auto_configure -- --enable-SIMPLE_USER_CACHE --enable-CPUNO_ADJUST --program-suffix=_jr 21 rm $(CURDIR)/debian/sinfojr/usr/bin/sshallsinfo_jr 22 rm $(CURDIR)/debian/sinfojr/usr/share/man/man1/sshallsinfo_jr.1 25 rm $(CURDIR)/debian/sinfojr/usr/lib/*/sinfo/*.la 37 chmod 755 $(CURDIR)/cgi/sinfo.pl.cgi
That's jr for Jürgen Rinas.

Then edit debian/control and change
12 Package: sinfo
15 Conflicts: slurm-client, slurm-llnl (<< 14.03.8-1)
to
12 Package: sinfojr
15 Conflicts: 
Build:
dpkg-buildpackage -us -uc
cd ../
sudo dpkg -i sinfo_0.0.47-3_amd64.deb

I launch sinfodjr at boot by putting the following in /etc/rc.local:
su verahill -c '/usr/sbin/sinfodjr --bcast 192.168.1.255' &

SLURM:
I had a look at this post: https://paolobertasi.wordpress.com/2011/05/24/how-to-install-slurm-on-debian/

It looked to easy to be true.

Here's what I ended up doing:

On the MASTER node:
sudo apt-get install slurm-wlm slurmctld slurmd
[..] Generating a pseudo-random key using /dev/urandom completed. Please refer to /usr/share/doc/munge/README.Debian for instructions to generate more secure key. Setting up slurm-client (14.03.9-5) ... Setting up slurm-wlm-basic-plugins (14.03.9-5) ... Setting up slurmd (14.03.9-5) ... Setting up slurmctld (14.03.9-5) ... Setting up slurm-wlm (14.03.9-5) ... [..]
open file:///usr/share/doc/slurmctld/slurm-wlm-configurator.easy.html
# slurm.conf file generated by configurator easy.html. # Put this file on all nodes of your cluster. # See the slurm.conf man page for more information. # ControlMachine=beryllium ControlAddr=192.168.1.1 # #MailProg=/bin/mail MpiDefault=none #MpiParams=ports=#-# ProctrackType=proctrack/pgid ReturnToService=2 SlurmctldPidFile=/var/run/slurm-llnl/slurmctld.pid #SlurmctldPort=6817 SlurmdPidFile=/var/run/slurm-llnl/slurmd.pid #SlurmdPort=6818 SlurmdSpoolDir=/var/lib/slurm/slurmd SlurmUser=slurm #SlurmdUser=root StateSaveLocation=/var/lib/slurm/slurmctld SwitchType=switch/none TaskPlugin=task/none # # # TIMERS #KillWait=30 #MinJobAge=300 #SlurmctldTimeout=120 #SlurmdTimeout=300 # # # SCHEDULING FastSchedule=1 SchedulerType=sched/backfill #SchedulerPort=7321 SelectType=select/linear # # # LOGGING AND ACCOUNTING AccountingStorageType=accounting_storage/none ClusterName=rupert #JobAcctGatherFrequency=30 JobAcctGatherType=jobacct_gather/none #SlurmctldDebug=3 SlurmctldLogFile=/var/log/slurm/slurmctld.log #SlurmdDebug=3 SlurmdLogFile=/var/log/slurm/slurmd.log # # # COMPUTE NODES NodeName=beryllium NodeAddr=192.168.1.1 NodeName=neon NodeAddr=192.168.1.120 PartitionName=All Nodes=beryllium,neon
Copy the above block to /etc/slurm-llnl/slurm.conf

Note the lack of spaces between beryllium and neon in the Nodes= directive.
scontrol show daemons
slurmctld
sudo /usr/sbin/create-munge-key
The munge key /etc/munge/munge.key already exists Do you want to overwrite it? (y/N) y Generating a pseudo-random key using /dev/urandom completed.
sudo systemctl enable slurmctld.service
sudo ln -s /var/lib/slurm-llnl /var/lib/slurm
sudo systemctl start slurmctld.service
sudo systemctl status slurmctld.service 
● slurmctld.service - Slurm controller daemon Loaded: loaded (/lib/systemd/system/slurmctld.service; enabled) Active: active (running) since Tue 2015-07-21 11:16:18 AEST; 40s ago Process: 19958 ExecStart=/usr/sbin/slurmctld $SLURMCTLD_OPTIONS (code=exited, status=0/SUCCESS) Main PID: 19960 (slurmctld) CGroup: /system.slice/slurmctld.service └─19960 /usr/sbin/slurmctld
sudo systemctl status munge.service
● munge.service - MUNGE authentication service Loaded: loaded (/lib/systemd/system/munge.service; disabled) Active: active (running) since Wed 2015-07-08 00:11:18 AEST; 1 weeks 6 days ago Docs: man:munged(8) Main PID: 25986 (munged) CGroup: /system.slice/munge.service └─25986 /usr/sbin/munged
Also, add yourself to the group slurm and chmod g+r /var/log/slurm/accounting.

On neon (and later on each node): 
Install slurmd and slurm-client as shown below, then copy the /etc/munge/munge.key from the master node to the execute node. Do the same with /etc/slurm-llnl/slurm.conf. Then enable and restart the services.

sudo apt-get install slurmd slurm-client
sudo ln -s /var/lib/slurm-llnl /var/lib/slurm
sudo systemctl enable slurmd.service
sudo systemctl restart slurmd.service
sudo systemctl enable munge.service
sudo systemctl restart munge.service
sudo systemctl status slurmd.service

On the main host (beryllium) I checked that everything was well:

sinfo
PARTITION AVAIL  TIMELIMIT  NODES  STATE NODELIST
All          up   infinite      1  idle* beryllium, neon

26 July 2015

616. SIESTA on debian jessie with debian blacs, scalapack and SIESTA blas

Three posts showing slightly different ways of building SIESTA on debian may seem a bit excessive, but I figured I'd do a post on a simple 'bullet-proof' way of building SIESTA on debian jessie.

For ACML, see http://verahill.blogspot.com.au/2015/07/614-siesta-with-mpi-on-debian-jessie.html
For MKL (not all MKL versions work using that post): http://verahill.blogspot.com.au/2015/07/615-siesta-on-debian-jessie-with-intel.html

See those posts for detailed build instructions. I'll only give you the arch.make here -- for the rest, see either of the above posts.

I've got a node with intel mkl 2013.sp1.3.174 which hasn't got the blacs openmpi libs, so I ended up building SIESTA with the SIESTA BLAS and LAPACK libraries, and using the debian BLACS and SCALAPACK libs.

Install the libs with
sudo apt-get install libblacs-openmpi1 libopenmpi-dev libscalapack-openmpi1 libblacs-mpi-dev libscalapack-mpi-dev


Here's the arch.make:
# # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal # and J.M.Soler, 1996- . # # Use of this software constitutes agreement with the full conditions # given in the SIESTA license, as signed by all legitimate users. # .SUFFIXES: .SUFFIXES: .f .F .o .a .f90 .F90 SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown FPP= FPP_OUTPUT= FC=mpif90 RANLIB=ranlib SYS=nag SP_KIND=4 DP_KIND=8 KINDS=$(SP_KIND) $(DP_KIND) FFLAGS=-g -O2 FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS= ARFLAGS_EXTRA= FCFLAGS_fixed_f= FCFLAGS_free_f90= FPPFLAGS_fixed_F= FPPFLAGS_free_F90= BLAS_LIBS= LAPACK_LIBS= BLACS_LIBS=-L/usr/lib -lblacs-openmpi SCALAPACK_LIBS=-L/usr/lib -lscalapack-openmpi COMP_LIBS=dc_lapack.a liblapack.a libblas.a NETCDF_LIBS= NETCDF_INTERFACE= MPI_LIBS=-L/usr/lib/openmpi/lib -lmpi -lmpi_f90 -lmpi_f77 LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS) $(MPI_LIBS) -lpthread #SIESTA needs an F90 interface to MPI #This will give you SIESTA's own implementation #If your compiler vendor offers an alternative, you may change #to it here. MPI_INTERFACE=libmpi_f90.a MPI_INCLUDE=. #Dependency rules are created by autoconf according to whether #discrete preprocessing is necessary or not. .F.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< .F90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $< .f.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $< .f90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
At some point in the future, when my nodes are free, I might do a bit of basic performance testing using the different versions.

25 July 2015

615. SIESTA on debian jessie with intel mkl and ifort

It's pretty similar to what I described in http://verahill.blogspot.com.au/2015/07/614-siesta-with-mpi-on-debian-jessie.html, with the main differences being the SCALAPACK, FC, BLACS and BLAS settings in arch.make

I presume that (the sadly no longer free for non-US academics) MKL was set up as shown here: http://verahill.blogspot.com.au/2013/06/465-intel-mkl-math-kernel-library-on.html

I haven't run all the tests on the build yet, but most of the ones that I tried worked, with the exception of the benzene test which came out with "Failure to converge standard eigenproblem", which is described here: http://departments.icmab.es/leem/siesta/Documentation/Manuals/manual-2.0/node47.html and isn't due to the build parameters.

NOTE: this doesn't work on mkl version 2013.sp1.3.174 as the blacs openmpi lib is missing. It does work on 2013.3.163, which is the version I used below. I have no idea why the libraries supplied with mkl are so different.

Follow
sudo apt-get install libopenmpi-dev
sudo mkdir /opt/siesta
sudo chown $USER /opt/siesta
cd /opt/siesta
wget http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz
tar xvf siesta-3.2-pl-5.tgz
cd siesta-3.2-pl-5/Obj
sh ../Src/obj_setup.sh
../Src/./configure --enable-mpi

Edit arch.make:
# # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal # and J.M.Soler, 1996- . # # Use of this software constitutes agreement with the full conditions # given in the SIESTA license, as signed by all legitimate users. # .SUFFIXES: .SUFFIXES: .f .F .o .a .f90 .F90 SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown FPP= FPP_OUTPUT= FC=ifort RANLIB=ranlib SYS=nag SP_KIND=4 DP_KIND=8 KINDS=$(SP_KIND) $(DP_KIND) FFLAGS=-g -O2 FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS= ARFLAGS_EXTRA= FCFLAGS_fixed_f= FCFLAGS_free_f90= FPPFLAGS_fixed_F= FPPFLAGS_free_F90= BLAS_LIBS=-L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential LAPACK_LIBS=dc_lapack.a liblapack.a BLACS_LIBS=/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a SCALAPACK_LIBS=-L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_lp64 COMP_LIBS=dc_lapack.a liblapack.a libblas.a NETCDF_LIBS= NETCDF_INTERFACE= MPI_LIBS= -L/usr/lib/openmpi/lib -lmpi -lmpi_f90 -lmpi_f77 LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS) $(MPI_LIBS) -lpthread #SIESTA needs an F90 interface to MPI #This will give you SIESTA's own implementation #If your compiler vendor offers an alternative, you may change #to it here. MPI_INTERFACE=libmpi_f90.a MPI_INCLUDE=/usr/lib/openmpi/include #Dependency rules are created by autoconf according to whether #discrete preprocessing is necessary or not. .F.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< .F90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $< .f.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $< .f90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
Then build:
make

You can edit Tests/test.mk to make sure that it's pointing to your siesta executable (or make a symlink to siesta in /opt/siest/siesta-3.2-pl-5/) and that it uses mpirun and the appropriate number of threads.

Then run make in Tests/ to run all the tests.