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Slurm userguide

Useful libraries and utilities on master node (gimel)

  • ANACONDA Installation (Python 2.7)

Each user is welcome to download anaconda and install into his/her own folder
NB: It is also available for Python3, which is our nearest future

simple installation via /bin/sh

After the installation is completed, you need to install a few packages:

conda install -c free bsddb
conda install -c rdkit rdkit
conda install numpy

Running DOCK-3.7 with Slurm

Here is a “guinea pig project”, which has been done with DOCK-3.7 locally.
GPR40 example: /mnt/nfs/home/dudenko/TEST_DOCKING_PROJECT
ChEMBL ligands: /mnt/nfs/home/dudenko/CHEMBL4422_active_ligands
This test calculation should run smoothly, if not, then there is a problem.
Ultimately, you may need to compare your results with the reference run: CHEMBL4422_active_ligands.mol2 - TOP500 scoring poses extract_all.sort.uniq.txt - a print-out of scoring details

Slurm queue manager is installed locally at gimel, use it to run this test (and all your future jobs) in parallel.
Do not forget to set DOCKBASE variable: export DOCKBASE=/nfs/soft/dock/versions/dock37/DOCK-3.7.3rc1/

Useful DOCKING commands to remind:

$DOCKBASE/docking/setup/ ./ CHEMBL4422_active_ligands_ CHEMBL4422_active_ligands.sdi 100 count
$DOCKBASE/analysis/ -s -20
$DOCKBASE/analysis/ -l 500 -o CHEMBL4422_active_ligands.mol2

Useful slurm commands (see

to see what machine resources are offered by the cluster, do sinfo -lNe
to submit a DOCK-3.7 job, run $DOCKBASE/docking/submit/submit_slurm_array.csh
to see what is happening in the queue, run squeue
to see a detailed info for a specific job: scontrol show jobid=_JOBID_
to delete a job from queue, run scancel _JOBID_

Should your slurm run correctly, type squeue and you should see something like this:

  4187_[637-2091]     gimel array_jo  dudenko PD       0:00      1 (Resources)
         4187_629     gimel array_jo  dudenko  R       0:00      1 n-1-20
         4187_630     gimel array_jo  dudenko  R       0:00      1 n-5-34
         4187_631     gimel array_jo  dudenko  R       0:00      1 n-1-21
         4187_632     gimel array_jo  dudenko  R       0:00      1 n-5-34
         4187_633     gimel array_jo  dudenko  R       0:00      1 n-1-21
         4187_634     gimel array_jo  dudenko  R       0:00      1 n-5-34
         4187_635     gimel array_jo  dudenko  R       0:00      1 n-5-35
         4187_636     gimel array_jo  dudenko  R       0:00      1 n-5-34
         4187_622     gimel array_jo  dudenko  R       0:01      1 n-5-34
         4187_623     gimel array_jo  dudenko  R       0:01      1 n-5-34
         4187_624     gimel array_jo  dudenko  R       0:01      1 n-5-35
         4187_625     gimel array_jo  dudenko  R       0:01      1 n-1-17

As root at gimel, it is possible to modify a particular job, e.g., scontrol update jobid=635 TimeLimit=7-00:00:00

Detailed step-by-step installation instruction (for sysadmins only)

Useful link:

node n-1-17

  • make sure you have there Centos 7: cat /etc/redhat-release
  • wget
  • yum install readline-devel perl-ExtUtils-MakeMaker.noarch munge-devel pam-devel
  • export VER=17.02.11; rpmbuild -ta slurm-$VER.tar.bz2 --without mysql; mv /root/rpmbuild .

installing built packages from rpmbuild:

  • yum install rpmbuild/RPMS/x86_64/slurm-plugins-17.02.11-1.el7.x86_64.rpm
  • yum install rpmbuild/RPMS/x86_64/slurm-17.02.11-1.el7.x86_64.rpm
  • yum install rpmbuild/RPMS/x86_64/slurm-munge-17.02.11-1.el7.x86_64.rpm

setting up munge: copy over /etc/munge/munge.key from gimel and put locally to /etc/munge. The key should be identical allover the nodes.
Munge is a daemon responsible for secure data exchange between nodes.
Set permissions accordingly: chown munge:munge /etc/munge/munge.key; chmod 400 /etc/munge/munge.key

starting munge: systemctl enable munge; systemctl start munge

setting up slurm:

  • create a user slurm: adduser slurm.
  • all UID/GUIDs of slurm user should be identical allover the nodes.
 Otherwise, one needs to specify a mapping scheme for translating each UID/GUIDs between nodes.
To edit slurm UID/GUID, do vipw and replace "slurm line" with slurm:x:XXXXX:YYYYY::/nonexistent:/bin/false
XXXXX and YYYYY for slurm user can be found at gimel in /etc/passwd
NB: don't forget to edit /etc/group as well.
  • copy /etc/slurm/slurm.conf from gimel and put locally to /etc/slurm.
  • figure out what CPU/Memory resources you have at n-1-17 (see /proc/cpuinfo) and append the following line:
 NodeName=n-1-17 NodeAddr= CPUs=24 State=UNKNOWN
  • append n-1-17 to the partition: PartitionName=gimel Nodes=gimel,n-5-34,n-5-35,n-1-17 Default=YES MaxTime=INFINITE State=UP
  • create the following folders:
 mkdir -p /var/spool/slurm-llnl /var/run/slurm-llnl /var/log/slurm-llnl
 chown -R slurm:slurm /var/spool/slurm-llnl /var/run/slurm-llnl /var/log/slurm-llnl
  • restarting slurm master node at gimel (Centos 6): /etc/init.d/slurm restart
  • enabling and starting slurm computing nodes (Centos 7): systemctl enable slurmd; systemctl start slurmd

And last but not least, asking the firewall to allow communication between master node and computing node n-1-17:

  • firewall-cmd --permanent --zone=public --add-port=6818/tcp
  • firewall-cmd --reload

To see the current situation of the queue, so sinfo -lNe and you will see:

Wed May 27 09:49:54 2020
gimel          1    gimel*     drained   24    4:6:1      1        0      1   (null) none                
n-1-17         1    gimel*        idle   24   24:1:1      1        0      1   (null) none                
n-5-34         1    gimel*        idle   80   80:1:1      1        0      1   (null) none                
n-5-35         1    gimel*        idle   80   80:1:1      1        0      1   (null) none

To disable a specific node, do scontrol update NodeName=n-1-17 State=DRAIN Reason=DRAINED
To return back to service, do scontrol update NodeName=n-1-17 State=IDLE

p.s. Some users/scripts may require csh/tcsh.
sudo yum install csh tcsh

Back to DOCK_3.7